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 1lsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTDcYGNVNR IDTTGAScKT AKPEGLSYcG VPASKTIAER DLKAMDRYKT DATA SEQUENCE IIKKVGEKLc VEPAVIAGII SRESHAGKVL KNGWGDRGNG FGLMQVDKRS DATA SEQUENCE HKPQGTWNGE VHITQGTTIL TDFIKRIQKK FPSWTKDQQL KGGISAYNAG DATA SEQUENCE AGNVRSYARM DIGTTHDDYA NDVVARAQYY KQHGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.312 176.300 0.019 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 2 T N -2.748 111.822 114.554 0.026 0.000 3.200 2 T HA 0.066 4.435 4.350 0.032 0.000 0.284 2 T C 0.290 175.021 174.700 0.053 0.000 1.009 2 T CA -0.200 61.930 62.100 0.050 0.000 0.907 2 T CB -0.017 68.886 68.868 0.058 0.000 1.120 2 T HN 0.526 nan 8.240 nan 0.000 0.534 3 D N -0.343 120.069 120.400 0.020 0.000 2.670 3 D HA 0.204 4.863 4.640 0.032 0.000 0.255 3 D C 1.177 177.454 176.300 -0.038 0.000 1.286 3 D CA -0.602 53.408 54.000 0.017 0.000 0.830 3 D CB -0.984 39.825 40.800 0.015 0.000 1.065 3 D HN 0.312 nan 8.370 nan 0.000 0.486 4 c N -0.393 118.136 118.600 -0.119 0.000 2.435 4 c HA -0.086 4.503 4.570 0.032 0.000 0.279 4 c C 1.236 175.066 174.090 -0.434 0.000 1.321 4 c CA 0.513 56.638 56.329 -0.340 0.000 1.752 4 c CB -1.142 41.009 42.510 -0.597 0.000 1.959 4 c HN 0.414 nan 8.230 nan 0.000 0.500 5 Y N 0.811 121.142 120.300 0.052 0.000 2.555 5 Y HA 0.449 5.018 4.550 0.032 0.000 0.259 5 Y C 1.234 177.181 175.900 0.077 0.000 1.179 5 Y CA 0.529 58.670 58.100 0.068 0.000 1.230 5 Y CB -0.373 38.130 38.460 0.073 0.000 1.146 5 Y HN 0.393 nan 8.280 nan 0.000 0.526 6 G N 1.020 109.912 108.800 0.154 0.000 2.423 6 G HA2 -0.059 3.920 3.960 0.032 0.000 0.684 6 G HA3 -0.059 3.920 3.960 0.032 0.000 0.684 6 G C -1.789 173.177 174.900 0.110 0.000 1.309 6 G CA -1.050 44.127 45.100 0.129 0.000 0.950 6 G HN 0.220 nan 8.290 nan 0.000 0.587 7 N N -0.635 118.118 118.700 0.089 0.000 2.346 7 N HA 0.482 5.241 4.740 0.032 0.000 0.289 7 N C 0.990 176.545 175.510 0.075 0.000 1.027 7 N CA 0.117 53.212 53.050 0.075 0.000 0.864 7 N CB 2.054 40.574 38.487 0.056 0.000 1.370 7 N HN 0.938 nan 8.380 nan 0.000 0.481 8 V N 3.336 123.297 119.914 0.078 0.000 2.469 8 V HA -0.166 3.973 4.120 0.032 0.000 0.251 8 V C 1.382 177.513 176.094 0.061 0.000 1.064 8 V CA 1.655 63.999 62.300 0.073 0.000 1.066 8 V CB -0.618 31.252 31.823 0.078 0.000 0.667 8 V HN 0.672 nan 8.190 nan 0.000 0.461 9 N N -0.001 118.732 118.700 0.056 0.000 2.520 9 N HA -0.033 4.726 4.740 0.032 0.000 0.185 9 N C 1.668 177.201 175.510 0.038 0.000 1.068 9 N CA 0.804 53.881 53.050 0.044 0.000 0.911 9 N CB -0.188 38.323 38.487 0.040 0.000 0.961 9 N HN 0.527 nan 8.380 nan 0.000 0.446 10 R N -0.306 120.219 120.500 0.041 0.000 2.334 10 R HA 0.262 4.621 4.340 0.032 0.000 0.216 10 R C 0.277 176.599 176.300 0.036 0.000 0.905 10 R CA -0.027 56.093 56.100 0.032 0.000 1.064 10 R CB 0.627 30.945 30.300 0.030 0.000 1.046 10 R HN 0.164 nan 8.270 nan 0.000 0.508 11 I N 2.899 123.499 120.570 0.050 0.000 2.581 11 I HA 0.017 4.206 4.170 0.032 0.000 0.288 11 I C 0.252 176.398 176.117 0.050 0.000 1.047 11 I CA -0.439 60.899 61.300 0.063 0.000 1.374 11 I CB 0.660 38.706 38.000 0.077 0.000 1.423 11 I HN 0.049 nan 8.210 nan 0.000 0.549 12 D N 3.652 124.090 120.400 0.063 0.000 2.280 12 D HA 0.207 4.866 4.640 0.032 0.000 0.243 12 D C -0.331 175.988 176.300 0.032 0.000 1.129 12 D CA -0.246 53.783 54.000 0.048 0.000 0.848 12 D CB 2.102 42.941 40.800 0.064 0.000 1.107 12 D HN 0.487 nan 8.370 nan 0.000 0.471 13 T N -0.342 114.221 114.554 0.015 0.000 2.909 13 T HA 0.343 4.712 4.350 0.032 0.000 0.299 13 T C 0.793 175.490 174.700 -0.006 0.000 1.073 13 T CA -0.535 61.563 62.100 -0.003 0.000 0.999 13 T CB 1.705 70.571 68.868 -0.003 0.000 1.098 13 T HN 0.423 nan 8.240 nan 0.000 0.477 14 T N 0.467 115.011 114.554 -0.017 0.000 3.086 14 T HA 0.534 4.903 4.350 0.032 0.000 0.250 14 T C 1.376 176.069 174.700 -0.012 0.000 1.074 14 T CA 0.630 62.723 62.100 -0.012 0.000 0.988 14 T CB -0.613 68.245 68.868 -0.017 0.000 0.988 14 T HN 1.619 nan 8.240 nan 0.000 0.530 15 G N 1.763 110.552 108.800 -0.019 0.000 2.645 15 G HA2 0.127 4.106 3.960 0.032 0.000 0.246 15 G HA3 0.127 4.106 3.960 0.032 0.000 0.246 15 G C 0.135 175.015 174.900 -0.034 0.000 1.322 15 G CA -0.409 44.675 45.100 -0.027 0.000 0.898 15 G HN 1.289 nan 8.290 nan 0.000 0.573 16 A N 0.020 122.814 122.820 -0.043 0.000 2.520 16 A HA 0.616 4.955 4.320 0.032 0.000 0.245 16 A C 1.222 178.780 177.584 -0.042 0.000 1.072 16 A CA 1.263 53.271 52.037 -0.048 0.000 0.761 16 A CB -0.174 18.782 19.000 -0.072 0.000 1.004 16 A HN 2.426 nan 8.150 nan 0.000 0.499 17 S N 1.142 116.822 115.700 -0.033 0.000 2.634 17 S HA 0.153 4.642 4.470 0.032 0.000 0.261 17 S C 1.054 175.609 174.600 -0.074 0.000 1.271 17 S CA -0.048 58.129 58.200 -0.037 0.000 0.985 17 S CB 0.526 63.716 63.200 -0.016 0.000 0.968 17 S HN 0.716 nan 8.310 nan 0.000 0.568 18 c N 1.152 119.708 118.600 -0.074 0.000 2.456 18 c HA 0.091 4.680 4.570 0.032 0.000 0.279 18 c C 2.351 176.355 174.090 -0.144 0.000 1.427 18 c CA 0.132 56.402 56.329 -0.098 0.000 1.778 18 c CB -1.331 41.139 42.510 -0.068 0.000 1.842 18 c HN 0.789 nan 8.230 nan 0.000 0.531 19 K N 0.795 121.088 120.400 -0.178 0.000 2.211 19 K HA -0.039 4.300 4.320 0.032 0.000 0.203 19 K C 1.818 178.092 176.600 -0.543 0.000 1.050 19 K CA 1.184 57.276 56.287 -0.324 0.000 0.945 19 K CB -1.145 31.150 32.500 -0.342 0.000 0.732 19 K HN 0.430 nan 8.250 nan 0.000 0.451 20 T N 0.716 115.049 114.554 -0.368 0.000 2.894 20 T HA 0.086 4.455 4.350 0.032 0.000 0.258 20 T C 1.911 176.523 174.700 -0.147 0.000 1.043 20 T CA 1.094 63.057 62.100 -0.229 0.000 1.141 20 T CB -0.039 68.810 68.868 -0.032 0.000 0.873 20 T HN 0.282 nan 8.240 nan 0.000 0.449 21 A N 1.388 124.115 122.820 -0.156 0.000 1.930 21 A HA 0.062 4.401 4.320 0.032 0.000 0.215 21 A C 2.196 179.680 177.584 -0.166 0.000 1.176 21 A CA 1.146 53.078 52.037 -0.176 0.000 0.632 21 A CB -0.245 18.618 19.000 -0.228 0.000 0.819 21 A HN 0.209 nan 8.150 nan 0.000 0.445 22 K N 0.135 120.447 120.400 -0.147 0.000 2.026 22 K HA -0.046 4.293 4.320 0.032 0.000 0.208 22 K C -0.624 175.921 176.600 -0.091 0.000 1.048 22 K CA 1.780 57.999 56.287 -0.114 0.000 0.929 22 K CB -1.492 30.951 32.500 -0.094 0.000 0.713 22 K HN 0.312 nan 8.250 nan 0.000 0.439 23 P HA -0.170 nan 4.420 nan 0.000 0.217 23 P C 0.454 177.734 177.300 -0.034 0.000 1.148 23 P CA 1.238 64.308 63.100 -0.051 0.000 0.834 23 P CB 0.098 31.771 31.700 -0.045 0.000 0.783 24 E N -1.879 118.294 120.200 -0.044 0.000 2.481 24 E HA 0.087 4.456 4.350 0.032 0.000 0.195 24 E C 1.400 177.958 176.600 -0.070 0.000 1.047 24 E CA 0.845 57.217 56.400 -0.046 0.000 0.867 24 E CB -0.540 29.131 29.700 -0.048 0.000 0.858 24 E HN 0.224 nan 8.360 nan 0.000 0.513 25 G N 1.483 110.239 108.800 -0.074 0.000 2.149 25 G HA2 -0.267 3.712 3.960 0.032 0.000 0.235 25 G HA3 -0.267 3.712 3.960 0.032 0.000 0.235 25 G C 0.188 175.031 174.900 -0.095 0.000 1.018 25 G CA 0.211 45.270 45.100 -0.069 0.000 0.728 25 G HN 0.179 nan 8.290 nan 0.000 0.508 26 L N 0.111 121.235 121.223 -0.165 0.000 2.416 26 L HA 0.555 4.914 4.340 0.032 0.000 0.262 26 L C 1.638 178.390 176.870 -0.196 0.000 1.093 26 L CA -0.109 54.569 54.840 -0.270 0.000 0.801 26 L CB 1.556 43.269 42.059 -0.577 0.000 1.191 26 L HN 0.204 nan 8.230 nan 0.000 0.459 27 S N -1.127 114.520 115.700 -0.088 0.000 2.540 27 S HA 0.141 4.630 4.470 0.032 0.000 0.218 27 S C -0.238 174.425 174.600 0.105 0.000 0.977 27 S CA -0.322 57.905 58.200 0.044 0.000 0.918 27 S CB -0.150 63.126 63.200 0.127 0.000 0.806 27 S HN 0.538 nan 8.310 nan 0.000 0.496 28 Y N -0.851 119.433 120.300 -0.027 0.000 2.576 28 Y HA 0.863 5.395 4.550 -0.030 0.000 0.346 28 Y C -0.233 175.647 175.900 -0.032 0.000 1.018 28 Y CA -2.354 55.730 58.100 -0.027 0.000 1.050 28 Y CB 0.154 38.600 38.460 -0.024 0.000 1.280 28 Y HN 0.041 nan 8.280 nan 0.000 0.474 29 c N 0.226 118.832 118.600 0.009 0.000 2.768 29 c HA 0.987 5.576 4.570 0.032 0.000 0.411 29 c C 1.187 175.304 174.090 0.045 0.000 1.793 29 c CA -0.014 56.290 56.329 -0.042 0.000 1.747 29 c CB 0.748 43.239 42.510 -0.033 0.000 2.128 29 c HN 1.526 nan 8.230 nan 0.000 0.472 30 G N 0.010 108.816 108.800 0.011 0.000 2.601 30 G HA2 -0.170 3.809 3.960 0.032 0.000 0.252 30 G HA3 -0.170 3.809 3.960 0.032 0.000 0.252 30 G C 0.494 175.407 174.900 0.022 0.000 1.294 30 G CA 0.186 45.298 45.100 0.020 0.000 0.912 30 G HN 1.135 nan 8.290 nan 0.000 0.574 31 V N 1.978 121.909 119.914 0.028 0.000 2.287 31 V HA -0.146 3.993 4.120 0.032 0.000 0.248 31 V C 0.606 176.728 176.094 0.046 0.000 1.053 31 V CA 3.247 65.562 62.300 0.024 0.000 1.027 31 V CB -1.623 30.215 31.823 0.025 0.000 0.646 31 V HN 0.612 nan 8.190 nan 0.000 0.447 32 P HA -0.213 nan 4.420 nan 0.000 0.214 32 P C 1.790 179.217 177.300 0.211 0.000 1.163 32 P CA 2.377 65.571 63.100 0.157 0.000 0.889 32 P CB -0.235 31.570 31.700 0.176 0.000 0.790 33 A N -0.668 122.260 122.820 0.180 0.000 1.883 33 A HA -0.219 4.120 4.320 0.032 0.000 0.217 33 A C 2.388 179.914 177.584 -0.097 0.000 1.186 33 A CA 2.463 54.434 52.037 -0.110 0.000 0.624 33 A CB -1.678 17.143 19.000 -0.297 0.000 0.822 33 A HN 0.136 nan 8.150 nan 0.000 0.444 34 S N -0.285 115.372 115.700 -0.072 0.000 2.359 34 S HA -0.223 4.266 4.470 0.032 0.000 0.223 34 S C 2.002 176.512 174.600 -0.150 0.000 1.039 34 S CA 1.988 60.130 58.200 -0.096 0.000 1.042 34 S CB -0.308 62.851 63.200 -0.068 0.000 0.915 34 S HN 0.630 nan 8.310 nan 0.000 0.439 35 K N 0.346 120.668 120.400 -0.130 0.000 2.097 35 K HA -0.045 4.295 4.320 0.032 0.000 0.206 35 K C 2.343 178.677 176.600 -0.443 0.000 1.049 35 K CA 1.537 57.672 56.287 -0.253 0.000 0.933 35 K CB -0.332 32.144 32.500 -0.040 0.000 0.717 35 K HN 0.314 nan 8.250 nan 0.000 0.442 36 T N 1.335 115.756 114.554 -0.222 0.000 2.674 36 T HA -0.105 4.264 4.350 0.032 0.000 0.265 36 T C 1.850 176.412 174.700 -0.230 0.000 1.039 36 T CA 1.254 63.244 62.100 -0.182 0.000 1.150 36 T CB -0.220 68.638 68.868 -0.017 0.000 0.864 36 T HN 0.111 nan 8.240 nan 0.000 0.427 37 I N 1.638 122.097 120.570 -0.185 0.000 2.127 37 I HA -0.228 3.961 4.170 0.032 0.000 0.241 37 I C 3.009 179.026 176.117 -0.166 0.000 1.075 37 I CA 1.265 62.493 61.300 -0.120 0.000 1.334 37 I CB -0.634 37.335 38.000 -0.052 0.000 1.040 37 I HN 0.199 nan 8.210 nan 0.000 0.405 38 A N 0.423 123.058 122.820 -0.308 0.000 1.927 38 A HA -0.330 4.009 4.320 0.032 0.000 0.220 38 A C 2.309 179.556 177.584 -0.561 0.000 1.185 38 A CA 2.411 54.179 52.037 -0.449 0.000 0.639 38 A CB -0.805 17.689 19.000 -0.843 0.000 0.820 38 A HN 0.593 nan 8.150 nan 0.000 0.451 39 E N -0.652 119.045 120.200 -0.839 0.000 2.152 39 E HA -0.162 4.207 4.350 0.032 0.000 0.192 39 E C 2.225 178.709 176.600 -0.192 0.000 0.983 39 E CA 0.740 56.755 56.400 -0.641 0.000 0.818 39 E CB -0.109 29.203 29.700 -0.648 0.000 0.758 39 E HN 0.590 nan 8.360 nan 0.000 0.467 40 R N 0.323 120.731 120.500 -0.153 0.000 2.081 40 R HA -0.104 4.255 4.340 0.032 0.000 0.235 40 R C 1.176 177.473 176.300 -0.005 0.000 1.131 40 R CA 1.527 57.587 56.100 -0.066 0.000 0.960 40 R CB -0.075 30.176 30.300 -0.082 0.000 0.856 40 R HN 0.243 nan 8.270 nan 0.000 0.436 41 D N 0.518 120.947 120.400 0.049 0.000 2.349 41 D HA -0.062 4.597 4.640 0.032 0.000 0.224 41 D C 1.553 177.951 176.300 0.164 0.000 1.029 41 D CA 0.229 54.306 54.000 0.127 0.000 0.879 41 D CB 0.079 41.009 40.800 0.216 0.000 0.906 41 D HN 0.094 nan 8.370 nan 0.000 0.528 42 L N 0.874 122.209 121.223 0.186 0.000 2.093 42 L HA -0.081 4.278 4.340 0.032 0.000 0.208 42 L C 2.033 179.013 176.870 0.183 0.000 1.085 42 L CA 1.577 56.587 54.840 0.284 0.000 0.755 42 L CB -0.172 42.100 42.059 0.355 0.000 0.904 42 L HN -0.192 nan 8.230 nan 0.000 0.435 43 K N -0.464 120.006 120.400 0.116 0.000 2.032 43 K HA -0.199 4.140 4.320 0.032 0.000 0.209 43 K C 1.961 178.582 176.600 0.035 0.000 1.048 43 K CA 1.467 57.797 56.287 0.072 0.000 0.927 43 K CB -0.243 32.284 32.500 0.046 0.000 0.712 43 K HN 0.471 nan 8.250 nan 0.000 0.441 44 A N 0.849 123.689 122.820 0.034 0.000 1.930 44 A HA -0.165 4.175 4.320 0.032 0.000 0.217 44 A C 2.033 179.590 177.584 -0.046 0.000 1.175 44 A CA 1.521 53.557 52.037 -0.001 0.000 0.627 44 A CB -0.422 18.616 19.000 0.063 0.000 0.815 44 A HN 0.445 nan 8.150 nan 0.000 0.443 45 M N 0.102 119.728 119.600 0.043 0.000 2.099 45 M HA -0.113 4.386 4.480 0.032 0.000 0.262 45 M C 0.936 177.285 176.300 0.081 0.000 1.067 45 M CA 1.959 57.292 55.300 0.055 0.000 1.124 45 M CB -0.420 32.137 32.600 -0.072 0.000 1.353 45 M HN 0.268 nan 8.290 nan 0.000 0.410 46 D N -0.597 119.870 120.400 0.113 0.000 2.384 46 D HA -0.138 4.521 4.640 0.032 0.000 0.222 46 D C 1.927 178.205 176.300 -0.038 0.000 0.976 46 D CA 0.618 54.686 54.000 0.114 0.000 0.915 46 D CB -0.318 40.546 40.800 0.106 0.000 0.896 46 D HN 0.396 nan 8.370 nan 0.000 0.523 47 R N -0.629 119.747 120.500 -0.208 0.000 2.189 47 R HA -0.095 4.264 4.340 0.032 0.000 0.218 47 R C 0.676 176.701 176.300 -0.459 0.000 1.074 47 R CA 1.036 56.877 56.100 -0.431 0.000 0.991 47 R CB 0.077 29.923 30.300 -0.757 0.000 0.883 47 R HN 0.189 nan 8.270 nan 0.000 0.457 48 Y N -1.075 119.238 120.300 0.023 0.000 2.588 48 Y HA 0.285 4.853 4.550 0.030 0.000 0.247 48 Y C 1.337 177.259 175.900 0.037 0.000 1.157 48 Y CA -0.822 57.279 58.100 0.003 0.000 1.215 48 Y CB 0.083 38.529 38.460 -0.024 0.000 1.245 48 Y HN -0.088 nan 8.280 nan 0.000 0.534 49 K N 0.553 121.050 120.400 0.162 0.000 2.089 49 K HA -0.212 4.128 4.320 0.032 0.000 0.210 49 K C 1.437 178.065 176.600 0.046 0.000 1.048 49 K CA 2.256 58.611 56.287 0.113 0.000 0.926 49 K CB -0.099 32.368 32.500 -0.054 0.000 0.714 49 K HN 0.248 nan 8.250 nan 0.000 0.448 50 T N 1.513 116.084 114.554 0.028 0.000 2.821 50 T HA -0.077 4.292 4.350 0.032 0.000 0.267 50 T C 1.807 176.527 174.700 0.032 0.000 1.046 50 T CA 1.529 63.638 62.100 0.015 0.000 1.139 50 T CB -0.135 68.736 68.868 0.005 0.000 0.871 50 T HN 0.255 nan 8.240 nan 0.000 0.454 51 I N 0.601 121.205 120.570 0.057 0.000 2.233 51 I HA -0.064 4.125 4.170 0.032 0.000 0.243 51 I C 2.290 178.432 176.117 0.041 0.000 1.093 51 I CA 1.271 62.594 61.300 0.039 0.000 1.380 51 I CB -0.652 37.365 38.000 0.029 0.000 1.067 51 I HN 0.165 nan 8.210 nan 0.000 0.413 52 I N 1.289 121.905 120.570 0.076 0.000 2.264 52 I HA -0.294 3.896 4.170 0.032 0.000 0.248 52 I C 2.565 178.723 176.117 0.069 0.000 1.111 52 I CA 1.696 63.041 61.300 0.076 0.000 1.382 52 I CB -0.391 37.693 38.000 0.139 0.000 1.060 52 I HN 0.255 nan 8.210 nan 0.000 0.418 53 K N 0.592 121.027 120.400 0.059 0.000 2.062 53 K HA -0.153 4.186 4.320 0.032 0.000 0.205 53 K C 2.163 178.777 176.600 0.023 0.000 1.051 53 K CA 0.877 57.185 56.287 0.035 0.000 0.941 53 K CB -0.126 32.376 32.500 0.003 0.000 0.719 53 K HN 0.155 nan 8.250 nan 0.000 0.440 54 K N 1.015 121.425 120.400 0.017 0.000 2.044 54 K HA -0.176 4.163 4.320 0.032 0.000 0.210 54 K C 1.916 178.524 176.600 0.012 0.000 1.049 54 K CA 1.556 57.849 56.287 0.011 0.000 0.927 54 K CB -0.005 32.499 32.500 0.007 0.000 0.713 54 K HN -0.053 nan 8.250 nan 0.000 0.443 55 V N -0.111 119.809 119.914 0.010 0.000 2.548 55 V HA -0.108 4.031 4.120 0.032 0.000 0.249 55 V C 2.279 178.383 176.094 0.017 0.000 1.055 55 V CA 1.921 64.225 62.300 0.006 0.000 1.065 55 V CB -0.425 31.392 31.823 -0.011 0.000 0.681 55 V HN 0.546 nan 8.190 nan 0.000 0.462 56 G N -0.625 108.191 108.800 0.027 0.000 2.394 56 G HA2 -0.149 3.830 3.960 0.032 0.000 0.215 56 G HA3 -0.149 3.830 3.960 0.032 0.000 0.215 56 G C 1.508 176.437 174.900 0.047 0.000 1.165 56 G CA 0.378 45.503 45.100 0.042 0.000 0.784 56 G HN 0.444 nan 8.290 nan 0.000 0.535 57 E N 0.513 120.734 120.200 0.035 0.000 2.072 57 E HA -0.077 4.292 4.350 0.032 0.000 0.191 57 E C 2.363 178.981 176.600 0.030 0.000 0.985 57 E CA 0.735 57.152 56.400 0.030 0.000 0.801 57 E CB -0.170 29.541 29.700 0.019 0.000 0.750 57 E HN 0.383 nan 8.360 nan 0.000 0.452 58 K N 0.475 120.890 120.400 0.025 0.000 2.044 58 K HA -0.093 4.246 4.320 0.032 0.000 0.210 58 K C 1.948 178.570 176.600 0.037 0.000 1.049 58 K CA 1.037 57.338 56.287 0.024 0.000 0.927 58 K CB 0.026 32.535 32.500 0.016 0.000 0.713 58 K HN 0.058 nan 8.250 nan 0.000 0.443 59 L N -0.274 120.979 121.223 0.051 0.000 2.592 59 L HA 0.017 4.376 4.340 0.032 0.000 0.227 59 L C 0.756 177.716 176.870 0.150 0.000 1.127 59 L CA 0.088 54.978 54.840 0.084 0.000 0.884 59 L CB -0.256 41.838 42.059 0.059 0.000 1.065 59 L HN 0.468 nan 8.230 nan 0.000 0.457 60 c N 0.662 119.330 118.600 0.113 0.000 4.454 60 c HA -0.155 4.434 4.570 0.032 0.000 0.298 60 c C 0.581 174.794 174.090 0.204 0.000 1.384 60 c CA -0.244 56.152 56.329 0.111 0.000 2.002 60 c CB -2.241 40.296 42.510 0.045 0.000 1.249 60 c HN 0.227 nan 8.230 nan 0.000 0.783 61 V N 1.094 121.110 119.914 0.171 0.000 2.815 61 V HA 0.440 4.579 4.120 0.032 0.000 0.314 61 V C 0.242 176.403 176.094 0.111 0.000 1.064 61 V CA -0.471 61.933 62.300 0.175 0.000 0.952 61 V CB 2.102 33.994 31.823 0.115 0.000 1.020 61 V HN 0.388 nan 8.190 nan 0.000 0.439 62 E N 4.578 124.842 120.200 0.107 0.000 2.104 62 E HA 0.144 4.513 4.350 0.032 0.000 0.278 62 E C -1.777 174.874 176.600 0.085 0.000 1.127 62 E CA -1.455 55.001 56.400 0.092 0.000 0.897 62 E CB 0.958 30.716 29.700 0.097 0.000 1.043 62 E HN 0.403 nan 8.360 nan 0.000 0.410 63 P HA -0.342 nan 4.420 nan 0.000 0.222 63 P C 1.127 178.502 177.300 0.125 0.000 1.154 63 P CA 1.913 65.084 63.100 0.119 0.000 0.874 63 P CB 0.207 32.005 31.700 0.162 0.000 0.787 64 A N -1.098 121.816 122.820 0.158 0.000 1.902 64 A HA -0.185 4.154 4.320 0.032 0.000 0.217 64 A C 2.351 179.985 177.584 0.083 0.000 1.181 64 A CA 1.994 54.127 52.037 0.160 0.000 0.623 64 A CB -1.612 17.508 19.000 0.200 0.000 0.818 64 A HN 0.072 nan 8.150 nan 0.000 0.443 65 V N 0.261 120.211 119.914 0.059 0.000 2.343 65 V HA -0.287 3.853 4.120 0.032 0.000 0.247 65 V C 2.422 178.490 176.094 -0.044 0.000 1.051 65 V CA 2.139 64.448 62.300 0.017 0.000 1.036 65 V CB -0.701 31.134 31.823 0.021 0.000 0.654 65 V HN 0.585 nan 8.190 nan 0.000 0.451 66 I N 0.434 120.969 120.570 -0.057 0.000 2.252 66 I HA -0.203 3.986 4.170 0.032 0.000 0.245 66 I C 2.634 178.668 176.117 -0.138 0.000 1.102 66 I CA 1.475 62.715 61.300 -0.099 0.000 1.385 66 I CB -0.615 37.347 38.000 -0.063 0.000 1.064 66 I HN 0.270 nan 8.210 nan 0.000 0.414 67 A N 0.955 123.645 122.820 -0.217 0.000 1.930 67 A HA -0.069 4.270 4.320 0.032 0.000 0.217 67 A C 2.428 179.860 177.584 -0.252 0.000 1.175 67 A CA 1.731 53.484 52.037 -0.473 0.000 0.627 67 A CB -1.331 16.986 19.000 -1.139 0.000 0.815 67 A HN 0.456 nan 8.150 nan 0.000 0.443 68 G N 0.206 108.987 108.800 -0.032 0.000 2.433 68 G HA2 -0.181 3.798 3.960 0.032 0.000 0.216 68 G HA3 -0.181 3.798 3.960 0.032 0.000 0.216 68 G C 1.513 176.385 174.900 -0.048 0.000 1.186 68 G CA 1.153 46.293 45.100 0.066 0.000 0.779 68 G HN 0.462 nan 8.290 nan 0.000 0.543 69 I N 0.624 121.139 120.570 -0.092 0.000 2.226 69 I HA -0.124 4.066 4.170 0.032 0.000 0.245 69 I C 2.645 178.741 176.117 -0.034 0.000 1.100 69 I CA 0.757 62.009 61.300 -0.081 0.000 1.374 69 I CB -0.155 37.741 38.000 -0.173 0.000 1.057 69 I HN 0.153 nan 8.210 nan 0.000 0.413 70 I N -0.151 120.385 120.570 -0.058 0.000 2.252 70 I HA -0.298 3.891 4.170 0.032 0.000 0.245 70 I C 2.776 178.875 176.117 -0.030 0.000 1.102 70 I CA 1.553 62.834 61.300 -0.032 0.000 1.385 70 I CB -0.399 37.568 38.000 -0.055 0.000 1.064 70 I HN 0.252 nan 8.210 nan 0.000 0.414 71 S N 0.862 116.543 115.700 -0.032 0.000 2.382 71 S HA -0.241 4.248 4.470 0.032 0.000 0.228 71 S C 2.189 176.691 174.600 -0.163 0.000 1.027 71 S CA 1.641 59.840 58.200 -0.002 0.000 0.991 71 S CB -0.143 63.139 63.200 0.137 0.000 0.823 71 S HN 0.338 nan 8.310 nan 0.000 0.469 72 R N 0.824 121.236 120.500 -0.146 0.000 2.075 72 R HA 0.115 4.474 4.340 0.032 0.000 0.226 72 R C 2.242 178.460 176.300 -0.138 0.000 1.114 72 R CA 1.514 57.495 56.100 -0.198 0.000 0.972 72 R CB -0.493 29.669 30.300 -0.231 0.000 0.869 72 R HN 0.290 nan 8.270 nan 0.000 0.437 73 E N 0.206 120.394 120.200 -0.019 0.000 2.017 73 E HA -0.094 4.275 4.350 0.032 0.000 0.193 73 E C 1.510 178.102 176.600 -0.013 0.000 0.997 73 E CA 2.026 58.457 56.400 0.052 0.000 0.804 73 E CB -0.123 29.659 29.700 0.135 0.000 0.757 73 E HN 0.506 nan 8.360 nan 0.000 0.448 74 S N -1.655 114.029 115.700 -0.027 0.000 2.733 74 S HA 0.121 4.610 4.470 0.032 0.000 0.247 74 S C 0.092 174.742 174.600 0.083 0.000 1.043 74 S CA -0.325 57.878 58.200 0.006 0.000 1.066 74 S CB 0.332 63.543 63.200 0.019 0.000 1.045 74 S HN 0.202 nan 8.310 nan 0.000 0.586 75 H N 1.753 120.851 119.070 0.046 0.000 2.931 75 H HA -0.158 4.413 4.556 0.026 0.000 0.290 75 H C 0.827 176.202 175.328 0.077 0.000 1.264 75 H CA 0.478 56.555 56.048 0.048 0.000 1.140 75 H CB -1.948 27.834 29.762 0.033 0.000 1.343 75 H HN 1.329 nan 8.280 nan 0.000 0.403 76 A N -1.552 121.379 122.820 0.185 0.000 2.739 76 A HA -0.041 4.298 4.320 0.032 0.000 0.296 76 A C 2.049 179.821 177.584 0.314 0.000 1.488 76 A CA 2.144 54.317 52.037 0.226 0.000 0.746 76 A CB -1.688 17.431 19.000 0.200 0.000 1.047 76 A HN 2.145 nan 8.150 nan 0.000 0.477 77 G N -1.304 107.649 108.800 0.255 0.000 2.358 77 G HA2 -0.368 3.611 3.960 0.032 0.000 0.224 77 G HA3 -0.368 3.611 3.960 0.032 0.000 0.224 77 G C 1.054 176.014 174.900 0.100 0.000 1.073 77 G CA 0.967 46.223 45.100 0.259 0.000 0.635 77 G HN 1.138 nan 8.290 nan 0.000 0.509 78 K N 0.028 120.507 120.400 0.132 0.000 2.127 78 K HA -0.049 4.290 4.320 0.032 0.000 0.212 78 K C 2.074 178.695 176.600 0.035 0.000 1.050 78 K CA 1.926 58.259 56.287 0.077 0.000 0.929 78 K CB -0.275 32.269 32.500 0.073 0.000 0.715 78 K HN 0.380 nan 8.250 nan 0.000 0.457 79 V N 1.378 121.331 119.914 0.064 0.000 3.577 79 V HA 0.091 4.230 4.120 0.032 0.000 0.294 79 V C 0.042 176.130 176.094 -0.011 0.000 1.317 79 V CA 0.210 62.539 62.300 0.048 0.000 1.169 79 V CB -0.296 31.620 31.823 0.156 0.000 1.011 79 V HN 0.151 nan 8.190 nan 0.000 0.426 80 L N 0.750 121.918 121.223 -0.092 0.000 2.334 80 L HA 0.570 4.929 4.340 0.032 0.000 0.275 80 L C 0.058 176.795 176.870 -0.221 0.000 1.036 80 L CA -0.600 54.126 54.840 -0.189 0.000 0.807 80 L CB 1.481 43.300 42.059 -0.399 0.000 1.231 80 L HN -0.058 nan 8.230 nan 0.000 0.438 81 K N 3.165 123.475 120.400 -0.150 0.000 2.478 81 K HA 0.227 4.566 4.320 0.032 0.000 0.236 81 K C -0.688 175.859 176.600 -0.089 0.000 1.021 81 K CA -0.489 55.741 56.287 -0.094 0.000 1.010 81 K CB 0.796 33.301 32.500 0.010 0.000 1.331 81 K HN 0.512 nan 8.250 nan 0.000 0.470 82 N N 1.436 119.947 118.700 -0.315 0.000 2.780 82 N HA -0.173 4.587 4.740 0.032 0.000 0.247 82 N C 0.674 175.796 175.510 -0.646 0.000 1.076 82 N CA 1.319 54.150 53.050 -0.366 0.000 0.688 82 N CB -1.262 37.241 38.487 0.027 0.000 0.957 82 N HN 0.998 nan 8.380 nan 0.000 0.551 83 G N -2.465 105.598 108.800 -1.228 0.000 2.168 83 G HA2 -0.338 3.641 3.960 0.032 0.000 0.263 83 G HA3 -0.338 3.641 3.960 0.032 0.000 0.263 83 G C 0.116 174.503 174.900 -0.855 0.000 0.977 83 G CA 0.585 44.981 45.100 -1.174 0.000 0.659 83 G HN 0.461 nan 8.290 nan 0.000 0.533 84 W N 0.465 121.657 121.300 -0.179 0.000 2.376 84 W HA 0.585 5.264 4.660 0.031 0.000 0.322 84 W C 0.999 177.483 176.519 -0.059 0.000 1.160 84 W CA -0.243 57.090 57.345 -0.021 0.000 1.218 84 W CB 1.181 30.647 29.460 0.010 0.000 1.205 84 W HN 0.360 nan 8.180 nan 0.000 0.559 85 G N 1.114 110.092 108.800 0.296 0.000 2.507 85 G HA2 0.085 4.064 3.960 0.032 0.000 0.271 85 G HA3 0.085 4.064 3.960 0.032 0.000 0.271 85 G C 0.359 175.351 174.900 0.153 0.000 1.189 85 G CA -0.350 44.844 45.100 0.157 0.000 0.859 85 G HN 0.621 nan 8.290 nan 0.000 0.542 86 D N -0.198 120.256 120.400 0.091 0.000 2.218 86 D HA -0.129 4.530 4.640 0.032 0.000 0.204 86 D C 1.887 178.222 176.300 0.059 0.000 0.976 86 D CA 0.755 54.796 54.000 0.068 0.000 0.853 86 D CB 0.040 40.868 40.800 0.046 0.000 0.939 86 D HN 0.400 nan 8.370 nan 0.000 0.481 87 R N -0.662 119.877 120.500 0.065 0.000 2.310 87 R HA 0.260 4.619 4.340 0.032 0.000 0.202 87 R C 1.209 177.531 176.300 0.036 0.000 0.933 87 R CA 0.484 56.608 56.100 0.039 0.000 1.054 87 R CB 0.127 30.447 30.300 0.033 0.000 0.985 87 R HN 0.329 nan 8.270 nan 0.000 0.489 88 G N 0.733 109.584 108.800 0.084 0.000 2.155 88 G HA2 -0.307 3.672 3.960 0.032 0.000 0.257 88 G HA3 -0.307 3.672 3.960 0.032 0.000 0.257 88 G C 0.561 175.529 174.900 0.113 0.000 0.983 88 G CA 0.586 45.718 45.100 0.054 0.000 0.676 88 G HN 0.358 nan 8.290 nan 0.000 0.528 89 N N 0.547 119.370 118.700 0.206 0.000 2.387 89 N HA 0.098 4.857 4.740 0.032 0.000 0.176 89 N C 1.520 177.273 175.510 0.405 0.000 1.022 89 N CA 1.068 54.260 53.050 0.235 0.000 0.883 89 N CB -0.114 38.448 38.487 0.124 0.000 1.019 89 N HN 0.603 nan 8.380 nan 0.000 0.435 90 G N 0.406 109.419 108.800 0.355 0.000 2.390 90 G HA2 0.415 4.395 3.960 0.032 0.000 0.270 90 G HA3 0.415 4.395 3.960 0.032 0.000 0.270 90 G C -1.333 173.703 174.900 0.227 0.000 1.211 90 G CA -0.173 45.092 45.100 0.275 0.000 0.842 90 G HN 0.079 nan 8.290 nan 0.000 0.519 91 F N 2.048 121.909 119.950 -0.148 0.000 2.540 91 F HA 0.679 5.226 4.527 0.033 0.000 0.317 91 F C 0.509 176.081 175.800 -0.380 0.000 1.104 91 F CA 0.446 58.114 58.000 -0.555 0.000 0.913 91 F CB 1.830 40.420 39.000 -0.684 0.000 1.170 91 F HN 1.236 nan 8.300 nan 0.000 0.450 92 G N 4.469 112.335 108.800 -1.556 0.000 2.796 92 G HA2 -0.239 3.740 3.960 0.032 0.000 0.571 92 G HA3 -0.239 3.740 3.960 0.032 0.000 0.571 92 G C 0.325 174.911 174.900 -0.523 0.000 1.370 92 G CA -0.350 43.902 45.100 -1.412 0.000 0.856 92 G HN 0.948 nan 8.290 nan 0.000 0.538 93 L N -0.287 120.747 121.223 -0.316 0.000 2.042 93 L HA -0.063 4.296 4.340 0.032 0.000 0.210 93 L C 2.984 179.916 176.870 0.104 0.000 1.076 93 L CA 2.253 57.078 54.840 -0.025 0.000 0.749 93 L CB -0.299 41.695 42.059 -0.108 0.000 0.893 93 L HN 0.614 nan 8.230 nan 0.000 0.432 94 M N -1.347 118.448 119.600 0.325 0.000 2.495 94 M HA 0.050 4.550 4.480 0.032 0.000 0.237 94 M C -0.141 176.332 176.300 0.288 0.000 1.131 94 M CA 0.062 55.520 55.300 0.264 0.000 1.032 94 M CB 0.407 33.127 32.600 0.200 0.000 1.513 94 M HN 0.119 nan 8.290 nan 0.000 0.488 95 Q N 1.170 121.089 119.800 0.198 0.000 2.448 95 Q HA -0.130 4.229 4.340 0.032 0.000 0.356 95 Q C -0.910 175.200 176.000 0.183 0.000 1.430 95 Q CA 0.436 56.323 55.803 0.141 0.000 1.011 95 Q CB -1.682 27.125 28.738 0.113 0.000 1.203 95 Q HN 0.278 nan 8.270 nan 0.000 0.351 96 V N 2.061 122.125 119.914 0.250 0.000 2.485 96 V HA -0.023 4.116 4.120 0.032 0.000 0.287 96 V C 0.905 177.133 176.094 0.222 0.000 1.022 96 V CA 0.125 62.550 62.300 0.209 0.000 1.067 96 V CB 0.934 32.913 31.823 0.261 0.000 0.967 96 V HN 0.336 nan 8.190 nan 0.000 0.479 97 D N 5.245 125.763 120.400 0.197 0.000 2.325 97 D HA 0.061 4.720 4.640 0.032 0.000 0.251 97 D C 1.288 177.701 176.300 0.189 0.000 1.196 97 D CA -0.397 53.711 54.000 0.180 0.000 0.866 97 D CB 1.153 42.014 40.800 0.102 0.000 1.101 97 D HN 0.718 nan 8.370 nan 0.000 0.476 98 K N 3.659 124.186 120.400 0.210 0.000 2.360 98 K HA -0.135 4.204 4.320 0.032 0.000 0.201 98 K C 1.303 177.949 176.600 0.077 0.000 1.046 98 K CA 0.776 57.167 56.287 0.173 0.000 0.945 98 K CB 0.204 32.852 32.500 0.247 0.000 0.750 98 K HN 0.251 nan 8.250 nan 0.000 0.464 99 R N 0.314 120.841 120.500 0.046 0.000 2.119 99 R HA 0.082 4.441 4.340 0.032 0.000 0.222 99 R C 1.844 178.102 176.300 -0.069 0.000 1.088 99 R CA 1.297 57.392 56.100 -0.008 0.000 0.984 99 R CB 0.158 30.456 30.300 -0.004 0.000 0.884 99 R HN 0.180 nan 8.270 nan 0.000 0.447 100 S N -0.955 114.670 115.700 -0.124 0.000 2.468 100 S HA 0.127 4.616 4.470 0.032 0.000 0.226 100 S C 0.039 174.245 174.600 -0.657 0.000 1.051 100 S CA 0.264 58.244 58.200 -0.366 0.000 0.943 100 S CB 0.328 63.273 63.200 -0.425 0.000 0.810 100 S HN 0.278 nan 8.310 nan 0.000 0.509 101 H N 1.131 120.216 119.070 0.025 0.000 2.759 101 H HA 0.357 4.932 4.556 0.031 0.000 0.354 101 H C -0.727 174.623 175.328 0.036 0.000 1.074 101 H CA -0.842 55.220 56.048 0.023 0.000 1.226 101 H CB 1.404 31.180 29.762 0.024 0.000 1.648 101 H HN 0.036 nan 8.280 nan 0.000 0.529 102 K N 4.210 124.679 120.400 0.114 0.000 2.383 102 K HA 0.199 4.538 4.320 0.032 0.000 0.286 102 K C -2.589 174.066 176.600 0.091 0.000 1.051 102 K CA -1.059 55.273 56.287 0.075 0.000 0.974 102 K CB 0.350 32.873 32.500 0.039 0.000 0.968 102 K HN 0.208 nan 8.250 nan 0.000 0.475 103 P HA 0.054 nan 4.420 nan 0.000 0.271 103 P C -1.350 175.958 177.300 0.014 0.000 1.216 103 P CA -0.143 62.992 63.100 0.059 0.000 0.776 103 P CB 0.864 32.501 31.700 -0.105 0.000 0.881 104 Q N 1.324 121.189 119.800 0.109 0.000 2.375 104 Q HA 0.607 4.966 4.340 0.032 0.000 0.271 104 Q C 0.398 176.519 176.000 0.202 0.000 1.074 104 Q CA -0.843 55.021 55.803 0.103 0.000 0.808 104 Q CB 2.215 30.998 28.738 0.076 0.000 1.327 104 Q HN 0.704 nan 8.270 nan 0.000 0.441 105 G N 1.011 109.896 108.800 0.142 0.000 2.645 105 G HA2 -0.267 3.712 3.960 0.032 0.000 0.239 105 G HA3 -0.267 3.712 3.960 0.032 0.000 0.239 105 G C -0.352 174.687 174.900 0.232 0.000 1.331 105 G CA -0.211 44.978 45.100 0.148 0.000 0.890 105 G HN 0.616 nan 8.290 nan 0.000 0.572 106 T N 1.073 115.725 114.554 0.165 0.000 2.913 106 T HA 0.418 4.787 4.350 0.032 0.000 0.287 106 T C 1.594 176.293 174.700 -0.001 0.000 1.008 106 T CA 0.720 62.900 62.100 0.134 0.000 1.067 106 T CB 0.312 69.174 68.868 -0.010 0.000 0.996 106 T HN 1.007 nan 8.240 nan 0.000 0.513 107 W N 4.945 126.112 121.300 -0.222 0.000 2.468 107 W HA -0.080 4.598 4.660 0.030 0.000 0.262 107 W C 0.550 176.624 176.519 -0.742 0.000 1.241 107 W CA 1.059 57.835 57.345 -0.949 0.000 1.232 107 W CB -0.493 28.355 29.460 -1.020 0.000 1.124 107 W HN 0.881 nan 8.180 nan 0.000 0.597 108 N N -0.315 117.652 118.700 -1.223 0.000 2.377 108 N HA 0.338 5.097 4.740 0.032 0.000 0.259 108 N C 0.426 175.530 175.510 -0.676 0.000 1.332 108 N CA -0.246 52.095 53.050 -1.181 0.000 0.877 108 N CB 0.209 37.584 38.487 -1.853 0.000 1.299 108 N HN -0.016 nan 8.380 nan 0.000 0.501 109 G N 0.353 108.928 108.800 -0.376 0.000 2.753 109 G HA2 0.136 4.115 3.960 0.032 0.000 0.285 109 G HA3 0.136 4.115 3.960 0.032 0.000 0.285 109 G C 0.129 174.974 174.900 -0.092 0.000 1.344 109 G CA -0.432 44.554 45.100 -0.190 0.000 1.050 109 G HN 0.163 nan 8.290 nan 0.000 0.532 110 E N -1.328 118.839 120.200 -0.055 0.000 2.208 110 E HA -0.097 4.272 4.350 0.032 0.000 0.193 110 E C 2.454 179.039 176.600 -0.025 0.000 0.988 110 E CA 0.524 56.902 56.400 -0.036 0.000 0.828 110 E CB 0.073 29.760 29.700 -0.022 0.000 0.763 110 E HN 0.204 nan 8.360 nan 0.000 0.478 111 V N 0.294 120.207 119.914 -0.001 0.000 2.427 111 V HA -0.232 3.907 4.120 0.032 0.000 0.248 111 V C 2.196 178.304 176.094 0.024 0.000 1.051 111 V CA 2.223 64.532 62.300 0.016 0.000 1.048 111 V CB -0.568 31.278 31.823 0.039 0.000 0.666 111 V HN 0.412 nan 8.190 nan 0.000 0.456 112 H N 0.148 119.208 119.070 -0.018 0.000 2.333 112 H HA -0.020 4.555 4.556 0.031 0.000 0.302 112 H C 2.057 177.365 175.328 -0.034 0.000 1.075 112 H CA 1.900 57.945 56.048 -0.004 0.000 1.348 112 H CB -0.183 29.552 29.762 -0.044 0.000 1.393 112 H HN 0.336 nan 8.280 nan 0.000 0.509 113 I N 0.049 120.466 120.570 -0.256 0.000 2.361 113 I HA -0.246 3.943 4.170 0.032 0.000 0.251 113 I C 2.090 178.092 176.117 -0.190 0.000 1.133 113 I CA 1.432 62.584 61.300 -0.247 0.000 1.413 113 I CB -0.345 37.589 38.000 -0.110 0.000 1.073 113 I HN 0.370 nan 8.210 nan 0.000 0.424 114 T N 0.089 114.565 114.554 -0.130 0.000 2.698 114 T HA -0.242 4.127 4.350 0.032 0.000 0.260 114 T C 1.833 176.475 174.700 -0.097 0.000 1.044 114 T CA 1.717 63.768 62.100 -0.082 0.000 1.149 114 T CB -0.242 68.599 68.868 -0.045 0.000 0.864 114 T HN 0.448 nan 8.240 nan 0.000 0.419 115 Q N 0.740 120.473 119.800 -0.112 0.000 2.014 115 Q HA -0.131 4.228 4.340 0.032 0.000 0.207 115 Q C 2.471 178.390 176.000 -0.136 0.000 0.993 115 Q CA 2.239 57.978 55.803 -0.107 0.000 0.850 115 Q CB -0.894 27.802 28.738 -0.070 0.000 0.916 115 Q HN 0.497 nan 8.270 nan 0.000 0.417 116 G N -0.467 108.210 108.800 -0.205 0.000 2.469 116 G HA2 -0.281 3.698 3.960 0.032 0.000 0.219 116 G HA3 -0.281 3.698 3.960 0.032 0.000 0.219 116 G C 1.377 176.298 174.900 0.035 0.000 1.150 116 G CA 1.379 46.441 45.100 -0.063 0.000 0.763 116 G HN 0.510 nan 8.290 nan 0.000 0.561 117 T N 0.468 114.986 114.554 -0.060 0.000 2.857 117 T HA -0.051 4.318 4.350 0.032 0.000 0.266 117 T C 2.561 177.237 174.700 -0.040 0.000 1.048 117 T CA 1.542 63.609 62.100 -0.055 0.000 1.139 117 T CB -0.390 68.441 68.868 -0.062 0.000 0.874 117 T HN 0.245 nan 8.240 nan 0.000 0.455 118 T N 2.366 116.892 114.554 -0.048 0.000 2.708 118 T HA 0.020 4.389 4.350 0.032 0.000 0.266 118 T C 1.980 176.637 174.700 -0.072 0.000 1.037 118 T CA 0.953 63.020 62.100 -0.056 0.000 1.146 118 T CB -0.445 68.389 68.868 -0.056 0.000 0.865 118 T HN 0.319 nan 8.240 nan 0.000 0.435 119 I N 0.825 121.351 120.570 -0.074 0.000 2.127 119 I HA -0.178 4.011 4.170 0.032 0.000 0.241 119 I C 2.376 178.555 176.117 0.103 0.000 1.075 119 I CA 0.945 62.184 61.300 -0.102 0.000 1.334 119 I CB -0.491 37.387 38.000 -0.203 0.000 1.040 119 I HN 0.186 nan 8.210 nan 0.000 0.405 120 L N 0.457 121.841 121.223 0.269 0.000 1.997 120 L HA -0.267 4.092 4.340 0.032 0.000 0.216 120 L C 2.435 179.343 176.870 0.064 0.000 1.074 120 L CA 2.263 57.264 54.840 0.269 0.000 0.763 120 L CB -1.217 40.837 42.059 -0.009 0.000 0.890 120 L HN 0.138 nan 8.230 nan 0.000 0.434 121 T N -0.736 113.764 114.554 -0.091 0.000 2.881 121 T HA -0.140 4.229 4.350 0.032 0.000 0.270 121 T C 1.397 176.001 174.700 -0.161 0.000 1.068 121 T CA 1.388 63.337 62.100 -0.251 0.000 1.131 121 T CB -0.299 68.446 68.868 -0.205 0.000 0.871 121 T HN 0.455 nan 8.240 nan 0.000 0.479 122 D N 0.207 120.533 120.400 -0.123 0.000 2.123 122 D HA 0.028 4.687 4.640 0.032 0.000 0.200 122 D C 1.639 177.864 176.300 -0.125 0.000 0.976 122 D CA 0.758 54.662 54.000 -0.159 0.000 0.831 122 D CB -0.272 40.375 40.800 -0.255 0.000 0.974 122 D HN 0.369 nan 8.370 nan 0.000 0.469 123 F N 0.725 120.672 119.950 -0.005 0.000 2.259 123 F HA 0.055 4.603 4.527 0.035 0.000 0.298 123 F C 2.292 178.105 175.800 0.020 0.000 1.088 123 F CA 0.352 58.364 58.000 0.020 0.000 1.358 123 F CB -0.446 38.584 39.000 0.051 0.000 1.040 123 F HN -0.046 nan 8.300 nan 0.000 0.505 124 I N -0.306 120.356 120.570 0.153 0.000 2.315 124 I HA -0.283 3.906 4.170 0.032 0.000 0.248 124 I C 2.235 178.418 176.117 0.110 0.000 1.117 124 I CA 1.394 62.743 61.300 0.082 0.000 1.404 124 I CB -0.465 37.453 38.000 -0.137 0.000 1.071 124 I HN 0.069 nan 8.210 nan 0.000 0.419 125 K N 0.316 120.760 120.400 0.072 0.000 2.155 125 K HA -0.102 4.238 4.320 0.032 0.000 0.203 125 K C 2.325 178.967 176.600 0.070 0.000 1.052 125 K CA 0.777 57.125 56.287 0.102 0.000 0.948 125 K CB -0.029 32.519 32.500 0.080 0.000 0.728 125 K HN 0.161 nan 8.250 nan 0.000 0.448 126 R N 0.611 121.150 120.500 0.066 0.000 2.090 126 R HA -0.018 4.341 4.340 0.032 0.000 0.228 126 R C 1.951 178.277 176.300 0.044 0.000 1.110 126 R CA 0.903 57.034 56.100 0.052 0.000 0.973 126 R CB 0.110 30.463 30.300 0.088 0.000 0.869 126 R HN 0.097 nan 8.270 nan 0.000 0.440 127 I N 0.884 121.512 120.570 0.097 0.000 2.500 127 I HA -0.164 4.025 4.170 0.032 0.000 0.252 127 I C 2.018 178.157 176.117 0.036 0.000 1.142 127 I CA 1.170 62.516 61.300 0.078 0.000 1.451 127 I CB -0.901 37.197 38.000 0.164 0.000 1.093 127 I HN 0.265 nan 8.210 nan 0.000 0.430 128 Q N 0.809 120.657 119.800 0.080 0.000 2.124 128 Q HA -0.207 4.153 4.340 0.032 0.000 0.202 128 Q C 2.118 178.122 176.000 0.006 0.000 0.977 128 Q CA 1.494 57.342 55.803 0.076 0.000 0.850 128 Q CB -0.021 28.791 28.738 0.123 0.000 0.901 128 Q HN 0.463 nan 8.270 nan 0.000 0.429 129 K N 0.621 121.005 120.400 -0.027 0.000 2.062 129 K HA -0.137 4.202 4.320 0.032 0.000 0.205 129 K C 2.000 178.504 176.600 -0.159 0.000 1.051 129 K CA 1.073 57.319 56.287 -0.067 0.000 0.941 129 K CB -0.001 32.467 32.500 -0.054 0.000 0.719 129 K HN -0.007 nan 8.250 nan 0.000 0.440 130 K N 0.133 120.381 120.400 -0.254 0.000 2.097 130 K HA -0.069 4.270 4.320 0.032 0.000 0.205 130 K C -0.334 175.752 176.600 -0.857 0.000 1.050 130 K CA 1.058 57.014 56.287 -0.552 0.000 0.938 130 K CB 0.233 32.357 32.500 -0.627 0.000 0.718 130 K HN -0.041 nan 8.250 nan 0.000 0.442 131 F N 0.728 120.451 119.950 -0.379 0.000 2.660 131 F HA 0.313 4.860 4.527 0.034 0.000 0.352 131 F C -2.084 173.532 175.800 -0.308 0.000 1.257 131 F CA -2.377 55.297 58.000 -0.543 0.000 1.200 131 F CB 1.911 40.015 39.000 -1.493 0.000 1.473 131 F HN -0.026 nan 8.300 nan 0.000 0.561 132 P HA -0.054 nan 4.420 nan 0.000 0.225 132 P C 1.088 178.459 177.300 0.118 0.000 1.156 132 P CA 0.904 64.037 63.100 0.056 0.000 0.787 132 P CB 0.293 32.008 31.700 0.025 0.000 0.802 133 S N -1.947 113.850 115.700 0.162 0.000 2.481 133 S HA -0.046 4.443 4.470 0.032 0.000 0.231 133 S C 0.708 175.482 174.600 0.291 0.000 0.996 133 S CA 0.173 58.492 58.200 0.200 0.000 0.942 133 S CB -0.729 62.600 63.200 0.215 0.000 0.768 133 S HN 0.115 nan 8.310 nan 0.000 0.520 134 W N 3.339 124.689 121.300 0.082 0.000 1.975 134 W HA 0.379 5.059 4.660 0.034 0.000 0.359 134 W C 1.260 177.791 176.519 0.020 0.000 1.363 134 W CA -1.128 56.228 57.345 0.019 0.000 1.376 134 W CB -0.555 28.928 29.460 0.038 0.000 1.231 134 W HN 0.062 nan 8.180 nan 0.000 0.641 135 T N -1.916 112.771 114.554 0.221 0.000 2.912 135 T HA 0.335 4.704 4.350 0.032 0.000 0.280 135 T C 0.971 175.778 174.700 0.178 0.000 0.989 135 T CA -0.629 61.549 62.100 0.130 0.000 0.995 135 T CB 1.588 70.476 68.868 0.033 0.000 1.077 135 T HN 0.362 nan 8.240 nan 0.000 0.531 136 K N 0.235 120.718 120.400 0.138 0.000 2.002 136 K HA -0.126 4.213 4.320 0.032 0.000 0.209 136 K C 1.929 178.641 176.600 0.187 0.000 1.048 136 K CA 1.889 58.274 56.287 0.163 0.000 0.930 136 K CB -0.253 32.314 32.500 0.111 0.000 0.714 136 K HN 0.633 nan 8.250 nan 0.000 0.438 137 D N 0.809 121.291 120.400 0.137 0.000 2.149 137 D HA -0.220 4.439 4.640 0.032 0.000 0.194 137 D C 1.939 178.342 176.300 0.172 0.000 1.001 137 D CA 1.443 55.520 54.000 0.128 0.000 0.849 137 D CB -0.097 40.748 40.800 0.074 0.000 0.939 137 D HN 0.377 nan 8.370 nan 0.000 0.449 138 Q N 0.129 120.032 119.800 0.173 0.000 2.123 138 Q HA -0.101 4.259 4.340 0.032 0.000 0.199 138 Q C 2.263 178.587 176.000 0.540 0.000 0.966 138 Q CA 0.775 56.722 55.803 0.241 0.000 0.845 138 Q CB -0.004 28.656 28.738 -0.130 0.000 0.907 138 Q HN 0.416 nan 8.270 nan 0.000 0.439 139 Q N 0.246 120.371 119.800 0.542 0.000 2.123 139 Q HA -0.130 4.229 4.340 0.032 0.000 0.199 139 Q C 2.080 178.296 176.000 0.361 0.000 0.966 139 Q CA 0.755 56.864 55.803 0.510 0.000 0.845 139 Q CB -0.105 28.848 28.738 0.359 0.000 0.907 139 Q HN 0.221 nan 8.270 nan 0.000 0.439 140 L N 1.483 122.879 121.223 0.289 0.000 2.042 140 L HA -0.207 4.152 4.340 0.032 0.000 0.210 140 L C 2.182 179.168 176.870 0.193 0.000 1.076 140 L CA 1.908 56.879 54.840 0.219 0.000 0.749 140 L CB -0.360 41.817 42.059 0.196 0.000 0.893 140 L HN 0.027 nan 8.230 nan 0.000 0.432 141 K N -0.874 119.648 120.400 0.204 0.000 2.026 141 K HA -0.132 4.207 4.320 0.032 0.000 0.208 141 K C 1.997 178.698 176.600 0.168 0.000 1.048 141 K CA 1.310 57.685 56.287 0.146 0.000 0.929 141 K CB -0.652 31.905 32.500 0.095 0.000 0.713 141 K HN 0.532 nan 8.250 nan 0.000 0.439 142 G N 0.332 109.311 108.800 0.298 0.000 2.491 142 G HA2 -0.275 3.704 3.960 0.032 0.000 0.218 142 G HA3 -0.275 3.704 3.960 0.032 0.000 0.218 142 G C 1.553 176.588 174.900 0.225 0.000 1.180 142 G CA 1.202 46.519 45.100 0.363 0.000 0.774 142 G HN 0.496 nan 8.290 nan 0.000 0.562 143 G N 1.056 109.991 108.800 0.223 0.000 2.529 143 G HA2 -0.261 3.718 3.960 0.032 0.000 0.219 143 G HA3 -0.261 3.718 3.960 0.032 0.000 0.219 143 G C 1.815 176.806 174.900 0.151 0.000 1.177 143 G CA 1.022 46.233 45.100 0.185 0.000 0.773 143 G HN 0.448 nan 8.290 nan 0.000 0.573 144 I N 0.717 121.375 120.570 0.146 0.000 2.208 144 I HA -0.180 4.009 4.170 0.032 0.000 0.245 144 I C 2.998 179.247 176.117 0.219 0.000 1.097 144 I CA 1.538 62.941 61.300 0.173 0.000 1.363 144 I CB -0.092 37.994 38.000 0.144 0.000 1.051 144 I HN 0.327 nan 8.210 nan 0.000 0.413 145 S N 0.271 116.060 115.700 0.148 0.000 2.461 145 S HA 0.013 4.502 4.470 0.032 0.000 0.228 145 S C 2.090 176.630 174.600 -0.100 0.000 1.005 145 S CA 0.870 59.128 58.200 0.097 0.000 0.942 145 S CB -0.071 63.179 63.200 0.082 0.000 0.776 145 S HN 0.412 nan 8.310 nan 0.000 0.514 146 A N 0.248 122.980 122.820 -0.147 0.000 1.929 146 A HA 0.041 4.380 4.320 0.032 0.000 0.216 146 A C 1.883 178.969 177.584 -0.830 0.000 1.176 146 A CA 1.250 53.024 52.037 -0.438 0.000 0.628 146 A CB -1.233 17.598 19.000 -0.283 0.000 0.816 146 A HN 0.709 nan 8.150 nan 0.000 0.444 147 Y N 1.218 121.135 120.300 -0.639 0.000 2.181 147 Y HA -0.298 4.271 4.550 0.030 0.000 0.284 147 Y C 2.233 177.831 175.900 -0.503 0.000 1.179 147 Y CA 2.289 60.123 58.100 -0.444 0.000 1.179 147 Y CB -0.150 38.245 38.460 -0.108 0.000 0.973 147 Y HN 0.509 nan 8.280 nan 0.000 0.519 148 N N -1.019 117.304 118.700 -0.628 0.000 2.368 148 N HA -0.006 4.753 4.740 0.032 0.000 0.178 148 N C 1.270 176.513 175.510 -0.445 0.000 1.021 148 N CA 0.909 53.534 53.050 -0.709 0.000 0.875 148 N CB 0.043 37.873 38.487 -1.095 0.000 1.020 148 N HN 0.325 nan 8.380 nan 0.000 0.433 149 A N 0.062 122.650 122.820 -0.388 0.000 2.508 149 A HA 0.511 4.850 4.320 0.032 0.000 0.250 149 A C 0.454 177.899 177.584 -0.232 0.000 1.208 149 A CA 0.434 52.323 52.037 -0.247 0.000 0.960 149 A CB 0.328 19.230 19.000 -0.164 0.000 1.099 149 A HN 0.409 nan 8.150 nan 0.000 0.542 150 G N -1.927 106.642 108.800 -0.385 0.000 2.675 150 G HA2 0.314 4.293 3.960 0.032 0.000 0.686 150 G HA3 0.314 4.293 3.960 0.032 0.000 0.686 150 G C 0.662 175.436 174.900 -0.210 0.000 1.215 150 G CA -0.281 44.658 45.100 -0.268 0.000 0.777 150 G HN 1.333 nan 8.290 nan 0.000 0.638 151 A N 0.437 123.233 122.820 -0.039 0.000 2.014 151 A HA 0.359 4.699 4.320 0.032 0.000 0.218 151 A C 2.783 180.400 177.584 0.055 0.000 1.163 151 A CA 2.265 54.334 52.037 0.052 0.000 0.652 151 A CB -0.636 18.489 19.000 0.208 0.000 0.808 151 A HN 2.411 nan 8.150 nan 0.000 0.449 152 G N -0.059 108.767 108.800 0.042 0.000 2.479 152 G HA2 -0.296 3.683 3.960 0.032 0.000 0.220 152 G HA3 -0.296 3.683 3.960 0.032 0.000 0.220 152 G C 1.340 176.265 174.900 0.041 0.000 1.115 152 G CA 1.261 46.383 45.100 0.035 0.000 0.757 152 G HN 0.611 nan 8.290 nan 0.000 0.560 153 N N -0.791 117.924 118.700 0.026 0.000 2.416 153 N HA 0.002 4.761 4.740 0.032 0.000 0.177 153 N C 0.416 175.974 175.510 0.080 0.000 1.036 153 N CA 0.011 53.078 53.050 0.029 0.000 0.901 153 N CB 0.259 38.735 38.487 -0.019 0.000 0.976 153 N HN 0.047 nan 8.380 nan 0.000 0.444 154 V N 1.686 121.673 119.914 0.123 0.000 2.389 154 V HA 0.268 4.407 4.120 0.032 0.000 0.264 154 V C 0.939 177.256 176.094 0.372 0.000 1.049 154 V CA -0.063 62.383 62.300 0.242 0.000 0.932 154 V CB 1.141 33.131 31.823 0.279 0.000 1.011 154 V HN 0.230 nan 8.190 nan 0.000 0.475 155 R N 2.226 122.935 120.500 0.349 0.000 2.342 155 R HA 0.243 4.602 4.340 0.032 0.000 0.204 155 R C 0.375 176.947 176.300 0.453 0.000 0.882 155 R CA 0.444 56.783 56.100 0.398 0.000 1.041 155 R CB 0.981 31.406 30.300 0.209 0.000 1.188 155 R HN 0.756 nan 8.270 nan 0.000 0.598 156 S N -1.845 114.030 115.700 0.291 0.000 2.607 156 S HA 0.215 4.704 4.470 0.032 0.000 0.273 156 S C -0.276 174.389 174.600 0.107 0.000 1.148 156 S CA -0.882 57.434 58.200 0.194 0.000 0.833 156 S CB 1.210 64.481 63.200 0.118 0.000 1.130 156 S HN 0.087 nan 8.310 nan 0.000 0.470 157 Y N 1.669 121.861 120.300 -0.179 0.000 2.114 157 Y HA 0.211 4.781 4.550 0.034 0.000 0.284 157 Y C 2.622 178.354 175.900 -0.281 0.000 1.119 157 Y CA 2.364 60.115 58.100 -0.582 0.000 1.108 157 Y CB -1.008 36.957 38.460 -0.826 0.000 0.995 157 Y HN 0.892 nan 8.280 nan 0.000 0.491 158 A N 0.287 123.032 122.820 -0.125 0.000 2.019 158 A HA -0.112 4.227 4.320 0.032 0.000 0.219 158 A C 1.676 179.194 177.584 -0.109 0.000 1.164 158 A CA 1.633 53.605 52.037 -0.110 0.000 0.644 158 A CB -0.433 18.563 19.000 -0.007 0.000 0.805 158 A HN 0.540 nan 8.150 nan 0.000 0.449 159 R N -0.864 119.595 120.500 -0.068 0.000 2.690 159 R HA 0.271 4.630 4.340 0.032 0.000 0.419 159 R C 1.388 177.670 176.300 -0.030 0.000 1.090 159 R CA 0.367 56.444 56.100 -0.037 0.000 1.064 159 R CB -0.088 30.212 30.300 0.000 0.000 1.391 159 R HN 0.750 nan 8.270 nan 0.000 0.586 160 M N -1.191 118.364 119.600 -0.074 0.000 2.159 160 M HA -0.047 4.452 4.480 0.032 0.000 0.263 160 M C 0.472 176.764 176.300 -0.014 0.000 1.063 160 M CA 1.808 57.092 55.300 -0.027 0.000 1.110 160 M CB -0.010 32.547 32.600 -0.071 0.000 1.374 160 M HN -0.153 nan 8.290 nan 0.000 0.411 161 D N 1.260 121.641 120.400 -0.032 0.000 2.317 161 D HA 0.244 4.903 4.640 0.032 0.000 0.211 161 D C 0.532 176.838 176.300 0.010 0.000 0.966 161 D CA 0.466 54.466 54.000 0.001 0.000 0.876 161 D CB -0.142 40.656 40.800 -0.003 0.000 0.927 161 D HN 0.422 nan 8.370 nan 0.000 0.519 162 I N -0.004 120.568 120.570 0.003 0.000 2.598 162 I HA 0.154 4.343 4.170 0.032 0.000 0.284 162 I C 1.660 177.784 176.117 0.011 0.000 1.140 162 I CA 0.611 61.917 61.300 0.011 0.000 1.420 162 I CB 0.740 38.746 38.000 0.010 0.000 1.387 162 I HN 0.161 nan 8.210 nan 0.000 0.553 163 G N 3.364 112.172 108.800 0.012 0.000 2.213 163 G HA2 -0.242 3.737 3.960 0.032 0.000 0.226 163 G HA3 -0.242 3.737 3.960 0.032 0.000 0.226 163 G C 0.330 175.222 174.900 -0.013 0.000 0.992 163 G CA 0.098 45.199 45.100 0.001 0.000 0.632 163 G HN 0.709 nan 8.290 nan 0.000 0.511 164 T N -0.724 113.828 114.554 -0.003 0.000 2.771 164 T HA 0.550 4.919 4.350 0.032 0.000 0.290 164 T C 0.529 175.226 174.700 -0.005 0.000 1.005 164 T CA 0.463 62.555 62.100 -0.013 0.000 0.944 164 T CB 0.964 69.860 68.868 0.048 0.000 1.147 164 T HN 0.356 nan 8.240 nan 0.000 0.534 165 T N 1.402 115.943 114.554 -0.021 0.000 2.779 165 T HA 0.223 4.592 4.350 0.032 0.000 0.296 165 T C 0.139 174.776 174.700 -0.106 0.000 0.938 165 T CA 0.066 62.088 62.100 -0.131 0.000 1.119 165 T CB -0.345 68.384 68.868 -0.233 0.000 0.891 165 T HN 0.848 nan 8.240 nan 0.000 0.526 166 H N 1.274 120.369 119.070 0.042 0.000 3.428 166 H HA -0.138 4.444 4.556 0.042 0.000 0.204 166 H C 0.483 175.823 175.328 0.020 0.000 1.078 166 H CA 0.981 57.044 56.048 0.025 0.000 1.183 166 H CB -1.846 27.926 29.762 0.017 0.000 1.132 166 H HN 0.914 nan 8.280 nan 0.000 0.323 167 D N 0.092 120.567 120.400 0.124 0.000 2.837 167 D HA -0.163 4.496 4.640 0.032 0.000 0.230 167 D C 0.457 176.798 176.300 0.068 0.000 1.152 167 D CA 1.704 55.748 54.000 0.074 0.000 0.736 167 D CB -1.164 39.667 40.800 0.052 0.000 1.084 167 D HN 0.839 nan 8.370 nan 0.000 0.429 168 D N -2.708 117.749 120.400 0.096 0.000 2.530 168 D HA -0.044 4.615 4.640 0.032 0.000 0.290 168 D C 1.163 177.495 176.300 0.055 0.000 1.398 168 D CA -0.440 53.594 54.000 0.057 0.000 0.848 168 D CB -0.884 39.939 40.800 0.038 0.000 1.279 168 D HN 0.230 nan 8.370 nan 0.000 0.483 169 Y N 2.278 122.577 120.300 -0.003 0.000 2.002 169 Y HA -0.309 4.264 4.550 0.038 0.000 0.268 169 Y C 2.556 178.451 175.900 -0.010 0.000 1.177 169 Y CA 3.441 61.536 58.100 -0.007 0.000 1.111 169 Y CB -0.330 38.122 38.460 -0.013 0.000 0.952 169 Y HN 0.150 nan 8.280 nan 0.000 0.491 170 A N -0.291 122.632 122.820 0.171 0.000 2.014 170 A HA -0.138 4.201 4.320 0.032 0.000 0.218 170 A C 2.049 179.613 177.584 -0.034 0.000 1.163 170 A CA 1.333 53.413 52.037 0.072 0.000 0.652 170 A CB -0.631 18.431 19.000 0.102 0.000 0.808 170 A HN 0.598 nan 8.150 nan 0.000 0.449 171 N N 0.554 119.228 118.700 -0.044 0.000 2.039 171 N HA -0.173 4.586 4.740 0.032 0.000 0.193 171 N C 1.502 176.970 175.510 -0.069 0.000 1.044 171 N CA 1.721 54.740 53.050 -0.052 0.000 0.847 171 N CB -0.447 38.013 38.487 -0.045 0.000 1.030 171 N HN 0.505 nan 8.380 nan 0.000 0.422 172 D N 0.917 121.256 120.400 -0.102 0.000 2.120 172 D HA -0.115 4.544 4.640 0.032 0.000 0.191 172 D C 2.044 178.254 176.300 -0.151 0.000 0.994 172 D CA 1.064 54.986 54.000 -0.130 0.000 0.838 172 D CB -0.382 40.319 40.800 -0.165 0.000 0.976 172 D HN -0.054 nan 8.370 nan 0.000 0.447 173 V N 0.196 119.959 119.914 -0.251 0.000 2.370 173 V HA -0.241 3.899 4.120 0.032 0.000 0.252 173 V C 2.700 178.740 176.094 -0.091 0.000 1.068 173 V CA 1.426 63.593 62.300 -0.222 0.000 1.061 173 V CB -0.529 31.056 31.823 -0.396 0.000 0.656 173 V HN 0.135 nan 8.190 nan 0.000 0.455 174 V N -0.089 119.790 119.914 -0.058 0.000 2.515 174 V HA -0.171 3.968 4.120 0.032 0.000 0.250 174 V C 2.553 178.649 176.094 0.004 0.000 1.058 174 V CA 1.867 64.163 62.300 -0.007 0.000 1.064 174 V CB -0.686 31.140 31.823 0.004 0.000 0.675 174 V HN 0.575 nan 8.190 nan 0.000 0.461 175 A N -0.158 122.652 122.820 -0.017 0.000 1.975 175 A HA -0.072 4.267 4.320 0.032 0.000 0.215 175 A C 2.333 179.912 177.584 -0.010 0.000 1.170 175 A CA 0.844 52.877 52.037 -0.006 0.000 0.656 175 A CB -0.277 18.712 19.000 -0.019 0.000 0.821 175 A HN 0.501 nan 8.150 nan 0.000 0.449 176 R N -0.228 120.250 120.500 -0.036 0.000 2.090 176 R HA 0.041 4.400 4.340 0.032 0.000 0.228 176 R C 2.442 178.757 176.300 0.026 0.000 1.110 176 R CA 1.026 57.083 56.100 -0.070 0.000 0.973 176 R CB -0.471 29.799 30.300 -0.050 0.000 0.869 176 R HN 0.447 nan 8.270 nan 0.000 0.440 177 A N 1.733 124.617 122.820 0.106 0.000 1.883 177 A HA -0.252 4.087 4.320 0.032 0.000 0.217 177 A C 2.121 179.800 177.584 0.159 0.000 1.186 177 A CA 1.424 53.567 52.037 0.177 0.000 0.624 177 A CB -0.465 18.596 19.000 0.101 0.000 0.822 177 A HN 0.328 nan 8.150 nan 0.000 0.444 178 Q N -2.207 117.654 119.800 0.102 0.000 2.124 178 Q HA -0.203 4.156 4.340 0.032 0.000 0.202 178 Q C 1.991 178.049 176.000 0.097 0.000 0.977 178 Q CA 1.824 57.680 55.803 0.088 0.000 0.850 178 Q CB -0.357 28.420 28.738 0.066 0.000 0.901 178 Q HN 0.858 nan 8.270 nan 0.000 0.429 179 Y N -0.437 119.833 120.300 -0.049 0.000 2.224 179 Y HA -0.279 4.294 4.550 0.038 0.000 0.289 179 Y C 1.381 177.280 175.900 -0.002 0.000 1.146 179 Y CA 1.488 59.532 58.100 -0.093 0.000 1.182 179 Y CB -0.057 38.201 38.460 -0.337 0.000 0.983 179 Y HN 0.101 nan 8.280 nan 0.000 0.524 180 Y N 0.573 120.997 120.300 0.206 0.000 2.457 180 Y HA -0.083 4.490 4.550 0.038 0.000 0.292 180 Y C 2.109 178.141 175.900 0.219 0.000 1.125 180 Y CA 0.804 59.019 58.100 0.192 0.000 1.254 180 Y CB -0.261 38.200 38.460 0.002 0.000 1.012 180 Y HN 0.048 nan 8.280 nan 0.000 0.555 181 K N -0.242 120.307 120.400 0.249 0.000 2.097 181 K HA -0.162 4.177 4.320 0.032 0.000 0.205 181 K C 1.722 178.362 176.600 0.067 0.000 1.050 181 K CA 0.930 57.315 56.287 0.162 0.000 0.938 181 K CB -0.268 32.287 32.500 0.092 0.000 0.718 181 K HN 0.256 nan 8.250 nan 0.000 0.442 182 Q N 0.313 120.116 119.800 0.004 0.000 2.364 182 Q HA -0.080 4.279 4.340 0.032 0.000 0.207 182 Q C 0.111 175.873 176.000 -0.396 0.000 0.970 182 Q CA 1.265 56.963 55.803 -0.175 0.000 0.888 182 Q CB -0.019 28.610 28.738 -0.182 0.000 0.951 182 Q HN 0.460 nan 8.270 nan 0.000 0.469 183 H N -2.346 116.672 119.070 -0.087 0.000 2.676 183 H HA 0.458 5.034 4.556 0.033 0.000 0.238 183 H C 0.456 175.848 175.328 0.107 0.000 1.276 183 H CA 0.244 56.283 56.048 -0.016 0.000 0.983 183 H CB 0.792 30.507 29.762 -0.078 0.000 2.000 183 H HN 0.151 nan 8.280 nan 0.000 0.584 184 G N -0.660 108.186 108.800 0.077 0.000 2.176 184 G HA2 -0.282 3.697 3.960 0.032 0.000 0.232 184 G HA3 -0.282 3.697 3.960 0.032 0.000 0.232 184 G C -0.354 174.355 174.900 -0.318 0.000 0.986 184 G CA -0.339 44.697 45.100 -0.106 0.000 0.643 184 G HN 0.341 nan 8.290 nan 0.000 0.522 185 Y N 0.000 120.351 120.300 0.085 0.000 2.660 185 Y HA 0.000 4.571 4.550 0.035 0.000 0.201 185 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 185 Y CB 0.000 38.511 38.460 0.086 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758