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 1z0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAAVVYKTD GHVKRIEEAL KRLEVEVELF NQPSEELENF DFIVSVGGDG DATA SEQUENCE TILRILQKLK RCPPIFGINT GRVGLLTHAS PENFEVELKK AVEKFEVERF DATA SEQUENCE PRVSCSAMPD VLALNEIAVL SRKPAKMIDV ALRVDGVEVD RIRCDGFIVA DATA SEQUENCE TQIGSTGYAF SAGGPVVEPY LECFILIPIA PFRFGWKPYV VSMERKIEVI DATA SEQUENCE AEKAIVVADG QKSVDFDGEI TIEKSEFPAV FFKNEKRFRN LFGKVRSIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.378 55.300 0.131 0.000 0.988 1 M CB 0.000 32.757 32.600 0.261 0.000 1.302 2 R N 1.179 121.739 120.500 0.100 0.000 2.534 2 R HA 0.948 5.215 4.340 -0.121 0.000 0.301 2 R C -1.478 174.869 176.300 0.077 0.000 0.961 2 R CA -0.801 55.359 56.100 0.101 0.000 0.871 2 R CB 2.098 32.438 30.300 0.066 0.000 1.170 2 R HN 0.657 nan 8.270 nan 0.000 0.446 3 A N 2.195 124.990 122.820 -0.042 0.000 2.365 3 A HA 0.790 5.038 4.320 -0.121 0.000 0.318 3 A C -0.838 176.612 177.584 -0.223 0.000 1.091 3 A CA -0.790 51.005 52.037 -0.403 0.000 0.763 3 A CB 1.806 20.217 19.000 -0.982 0.000 1.248 3 A HN 0.939 nan 8.150 nan 0.000 0.442 4 A N 1.181 123.686 122.820 -0.525 0.000 2.301 4 A HA 0.630 4.878 4.320 -0.121 0.000 0.312 4 A C -0.578 176.885 177.584 -0.202 0.000 1.182 4 A CA -0.378 51.289 52.037 -0.618 0.000 0.826 4 A CB 0.579 18.883 19.000 -1.160 0.000 1.134 4 A HN 1.137 nan 8.150 nan 0.000 0.501 5 V N 3.793 123.710 119.914 0.005 0.000 2.357 5 V HA 0.355 4.402 4.120 -0.121 0.000 0.284 5 V C -0.328 175.883 176.094 0.195 0.000 1.018 5 V CA -0.423 61.936 62.300 0.099 0.000 0.841 5 V CB 1.239 33.134 31.823 0.121 0.000 0.991 5 V HN 0.626 nan 8.190 nan 0.000 0.437 6 V N 6.643 126.627 119.914 0.116 0.000 2.398 6 V HA 0.578 4.625 4.120 -0.121 0.000 0.286 6 V C -0.719 175.444 176.094 0.115 0.000 1.026 6 V CA -0.671 61.657 62.300 0.046 0.000 0.868 6 V CB 1.220 33.011 31.823 -0.053 0.000 0.982 6 V HN 0.869 nan 8.190 nan 0.000 0.443 7 Y N 2.328 122.655 120.300 0.046 0.000 2.457 7 Y HA 0.656 5.134 4.550 -0.121 0.000 0.343 7 Y C 0.504 176.421 175.900 0.028 0.000 0.994 7 Y CA -1.451 56.668 58.100 0.032 0.000 1.031 7 Y CB 1.506 39.983 38.460 0.028 0.000 1.246 7 Y HN 0.548 nan 8.280 nan 0.000 0.449 8 K N 0.178 120.667 120.400 0.149 0.000 2.166 8 K HA 0.178 4.426 4.320 -0.121 0.000 0.201 8 K C 0.148 176.837 176.600 0.148 0.000 1.052 8 K CA 1.117 57.456 56.287 0.087 0.000 0.969 8 K CB -0.037 32.495 32.500 0.053 0.000 0.761 8 K HN 0.712 nan 8.250 nan 0.000 0.459 9 T N -0.937 113.732 114.554 0.191 0.000 2.918 9 T HA 0.269 4.546 4.350 -0.121 0.000 0.286 9 T C -0.075 174.722 174.700 0.161 0.000 1.026 9 T CA -0.905 61.284 62.100 0.148 0.000 1.031 9 T CB 1.609 70.521 68.868 0.073 0.000 1.046 9 T HN 0.011 nan 8.240 nan 0.000 0.479 10 D N 1.214 121.642 120.400 0.047 0.000 2.347 10 D HA 0.065 4.632 4.640 -0.121 0.000 0.215 10 D C 2.053 178.211 176.300 -0.236 0.000 0.976 10 D CA 0.710 54.631 54.000 -0.131 0.000 0.884 10 D CB -0.524 40.239 40.800 -0.061 0.000 0.915 10 D HN 0.789 nan 8.370 nan 0.000 0.526 11 G N 0.819 109.512 108.800 -0.179 0.000 2.484 11 G HA2 -0.222 3.665 3.960 -0.121 0.000 0.215 11 G HA3 -0.222 3.665 3.960 -0.121 0.000 0.215 11 G C 1.257 175.979 174.900 -0.296 0.000 1.219 11 G CA 0.404 45.343 45.100 -0.269 0.000 0.791 11 G HN 0.351 nan 8.290 nan 0.000 0.550 12 H N 0.103 119.116 119.070 -0.096 0.000 2.543 12 H HA 0.193 4.677 4.556 -0.121 0.000 0.269 12 H C 2.420 177.674 175.328 -0.125 0.000 1.005 12 H CA 0.182 56.179 56.048 -0.085 0.000 1.146 12 H CB 0.343 30.054 29.762 -0.085 0.000 1.353 12 H HN 0.186 nan 8.280 nan 0.000 0.595 13 V N 0.646 120.491 119.914 -0.116 0.000 2.379 13 V HA -0.195 3.852 4.120 -0.121 0.000 0.245 13 V C 2.481 178.518 176.094 -0.094 0.000 1.044 13 V CA 1.403 63.596 62.300 -0.178 0.000 1.036 13 V CB -0.192 31.338 31.823 -0.489 0.000 0.664 13 V HN 0.257 nan 8.190 nan 0.000 0.453 14 K N -0.143 120.207 120.400 -0.082 0.000 2.103 14 K HA -0.212 4.035 4.320 -0.121 0.000 0.207 14 K C 2.427 179.046 176.600 0.031 0.000 1.048 14 K CA 1.535 57.804 56.287 -0.029 0.000 0.930 14 K CB -0.173 32.308 32.500 -0.033 0.000 0.716 14 K HN 0.290 nan 8.250 nan 0.000 0.444 15 R N 0.774 121.315 120.500 0.068 0.000 2.081 15 R HA -0.094 4.174 4.340 -0.121 0.000 0.235 15 R C 2.112 178.556 176.300 0.240 0.000 1.131 15 R CA 1.359 57.556 56.100 0.162 0.000 0.960 15 R CB -0.153 30.286 30.300 0.233 0.000 0.856 15 R HN 0.139 nan 8.270 nan 0.000 0.436 16 I N 0.373 121.022 120.570 0.131 0.000 2.394 16 I HA -0.197 3.901 4.170 -0.121 0.000 0.251 16 I C 2.396 178.590 176.117 0.128 0.000 1.136 16 I CA 1.174 62.535 61.300 0.102 0.000 1.425 16 I CB -0.234 37.681 38.000 -0.140 0.000 1.079 16 I HN 0.334 nan 8.210 nan 0.000 0.425 17 E N 1.206 121.451 120.200 0.076 0.000 2.106 17 E HA -0.240 4.038 4.350 -0.121 0.000 0.192 17 E C 1.979 178.625 176.600 0.076 0.000 0.984 17 E CA 1.261 57.699 56.400 0.063 0.000 0.806 17 E CB 0.113 29.832 29.700 0.031 0.000 0.750 17 E HN 0.493 nan 8.360 nan 0.000 0.458 18 E N -0.004 120.247 120.200 0.084 0.000 2.106 18 E HA -0.149 4.129 4.350 -0.121 0.000 0.192 18 E C 2.022 178.671 176.600 0.081 0.000 0.984 18 E CA 0.754 57.198 56.400 0.072 0.000 0.806 18 E CB -0.081 29.658 29.700 0.065 0.000 0.750 18 E HN 0.330 nan 8.360 nan 0.000 0.458 19 A N 1.163 124.058 122.820 0.126 0.000 1.902 19 A HA -0.150 4.098 4.320 -0.121 0.000 0.217 19 A C 2.170 179.811 177.584 0.095 0.000 1.181 19 A CA 1.036 53.139 52.037 0.108 0.000 0.623 19 A CB -0.553 18.571 19.000 0.206 0.000 0.818 19 A HN 0.124 nan 8.150 nan 0.000 0.443 20 L N -0.914 120.381 121.223 0.121 0.000 2.093 20 L HA -0.158 4.109 4.340 -0.121 0.000 0.208 20 L C 2.503 179.429 176.870 0.094 0.000 1.085 20 L CA 1.536 56.449 54.840 0.121 0.000 0.755 20 L CB -0.342 41.795 42.059 0.130 0.000 0.904 20 L HN 0.311 nan 8.230 nan 0.000 0.435 21 K N -0.246 120.199 120.400 0.074 0.000 2.147 21 K HA -0.150 4.097 4.320 -0.121 0.000 0.205 21 K C 2.209 178.837 176.600 0.047 0.000 1.049 21 K CA 1.104 57.425 56.287 0.057 0.000 0.936 21 K CB -0.087 32.441 32.500 0.047 0.000 0.722 21 K HN 0.194 nan 8.250 nan 0.000 0.446 22 R N 0.451 120.976 120.500 0.041 0.000 2.148 22 R HA 0.013 4.280 4.340 -0.121 0.000 0.223 22 R C 1.489 177.804 176.300 0.025 0.000 1.088 22 R CA 0.752 56.868 56.100 0.025 0.000 0.985 22 R CB 0.005 30.312 30.300 0.012 0.000 0.880 22 R HN 0.141 nan 8.270 nan 0.000 0.451 23 L N 0.638 121.885 121.223 0.040 0.000 2.611 23 L HA 0.108 4.375 4.340 -0.121 0.000 0.229 23 L C -0.202 176.706 176.870 0.064 0.000 1.137 23 L CA 0.175 55.041 54.840 0.044 0.000 0.901 23 L CB -0.142 41.947 42.059 0.050 0.000 1.098 23 L HN 0.165 nan 8.230 nan 0.000 0.456 24 E N -0.491 119.744 120.200 0.060 0.000 2.416 24 E HA -0.171 4.107 4.350 -0.121 0.000 0.249 24 E C -0.615 176.036 176.600 0.085 0.000 1.124 24 E CA -0.036 56.400 56.400 0.060 0.000 0.732 24 E CB -1.452 28.275 29.700 0.046 0.000 1.286 24 E HN 0.182 nan 8.360 nan 0.000 0.394 25 V N 1.215 121.193 119.914 0.107 0.000 2.409 25 V HA 0.151 4.198 4.120 -0.121 0.000 0.291 25 V C 0.583 176.732 176.094 0.093 0.000 1.020 25 V CA -0.543 61.837 62.300 0.133 0.000 0.848 25 V CB 1.679 33.635 31.823 0.221 0.000 0.990 25 V HN 0.156 nan 8.190 nan 0.000 0.430 26 E N 2.776 123.025 120.200 0.081 0.000 2.392 26 E HA 0.328 4.605 4.350 -0.121 0.000 0.264 26 E C -0.849 175.803 176.600 0.087 0.000 1.024 26 E CA -0.077 56.368 56.400 0.075 0.000 0.903 26 E CB 1.406 31.148 29.700 0.071 0.000 0.963 26 E HN 0.434 nan 8.360 nan 0.000 0.432 27 V N 2.648 122.613 119.914 0.084 0.000 2.680 27 V HA 0.300 4.348 4.120 -0.121 0.000 0.309 27 V C -0.340 175.816 176.094 0.103 0.000 1.052 27 V CA -0.665 61.682 62.300 0.078 0.000 0.908 27 V CB 1.894 33.747 31.823 0.050 0.000 1.001 27 V HN 0.677 nan 8.190 nan 0.000 0.431 28 E N 3.118 123.388 120.200 0.118 0.000 2.248 28 E HA 0.657 4.935 4.350 -0.121 0.000 0.267 28 E C -1.629 174.949 176.600 -0.037 0.000 0.877 28 E CA -0.635 55.796 56.400 0.052 0.000 0.759 28 E CB 1.804 31.644 29.700 0.233 0.000 1.182 28 E HN 0.608 nan 8.360 nan 0.000 0.418 29 L N 4.319 125.453 121.223 -0.148 0.000 2.309 29 L HA 0.533 4.800 4.340 -0.121 0.000 0.282 29 L C -0.933 175.734 176.870 -0.337 0.000 1.036 29 L CA -0.701 54.132 54.840 -0.012 0.000 0.806 29 L CB 0.752 42.892 42.059 0.134 0.000 1.220 29 L HN 0.555 nan 8.230 nan 0.000 0.429 30 F N 1.150 121.047 119.950 -0.089 0.000 2.557 30 F HA 0.343 4.797 4.527 -0.120 0.000 0.316 30 F C 0.657 176.044 175.800 -0.689 0.000 1.141 30 F CA -0.729 57.111 58.000 -0.266 0.000 0.922 30 F CB 1.558 40.423 39.000 -0.225 0.000 1.194 30 F HN 0.361 nan 8.300 nan 0.000 0.443 31 N N 0.908 119.296 118.700 -0.520 0.000 2.395 31 N HA -0.023 4.645 4.740 -0.121 0.000 0.175 31 N C -0.320 174.996 175.510 -0.324 0.000 1.029 31 N CA 0.349 52.967 53.050 -0.721 0.000 0.897 31 N CB 0.090 38.378 38.487 -0.332 0.000 0.991 31 N HN 0.713 nan 8.380 nan 0.000 0.441 32 Q N -0.214 119.500 119.800 -0.143 0.000 2.394 32 Q HA 0.625 4.893 4.340 -0.121 0.000 0.273 32 Q C -3.059 172.920 176.000 -0.034 0.000 1.089 32 Q CA -2.125 53.635 55.803 -0.071 0.000 0.812 32 Q CB 2.087 30.804 28.738 -0.035 0.000 1.353 32 Q HN -0.153 nan 8.270 nan 0.000 0.438 33 P HA 0.094 nan 4.420 nan 0.000 0.271 33 P C -0.904 176.341 177.300 -0.092 0.000 1.218 33 P CA -0.015 63.010 63.100 -0.125 0.000 0.780 33 P CB 1.197 32.833 31.700 -0.107 0.000 0.901 34 S N 0.282 115.889 115.700 -0.155 0.000 2.685 34 S HA 0.355 4.753 4.470 -0.121 0.000 0.282 34 S C 0.687 175.223 174.600 -0.108 0.000 1.159 34 S CA -0.607 57.546 58.200 -0.079 0.000 0.833 34 S CB 1.259 64.473 63.200 0.023 0.000 1.151 34 S HN 0.155 nan 8.310 nan 0.000 0.485 35 E N 0.855 121.025 120.200 -0.050 0.000 2.268 35 E HA -0.020 4.258 4.350 -0.121 0.000 0.195 35 E C 1.384 177.970 176.600 -0.023 0.000 0.995 35 E CA 1.207 57.581 56.400 -0.044 0.000 0.836 35 E CB -0.197 29.487 29.700 -0.026 0.000 0.763 35 E HN 0.738 nan 8.360 nan 0.000 0.491 36 E N 0.221 120.427 120.200 0.011 0.000 2.265 36 E HA -0.152 4.126 4.350 -0.121 0.000 0.196 36 E C 1.659 178.339 176.600 0.133 0.000 0.996 36 E CA 0.421 56.879 56.400 0.098 0.000 0.832 36 E CB -0.132 29.709 29.700 0.236 0.000 0.756 36 E HN 0.316 nan 8.360 nan 0.000 0.491 37 L N 0.996 122.171 121.223 -0.081 0.000 2.187 37 L HA -0.215 4.053 4.340 -0.121 0.000 0.213 37 L C 2.130 179.074 176.870 0.123 0.000 1.100 37 L CA 1.072 55.852 54.840 -0.100 0.000 0.765 37 L CB -0.408 41.457 42.059 -0.323 0.000 0.904 37 L HN 0.151 nan 8.230 nan 0.000 0.437 38 E N 0.212 120.447 120.200 0.057 0.000 2.267 38 E HA -0.183 4.094 4.350 -0.121 0.000 0.197 38 E C 1.107 177.750 176.600 0.071 0.000 0.998 38 E CA 0.773 57.203 56.400 0.050 0.000 0.830 38 E CB -0.126 29.576 29.700 0.003 0.000 0.751 38 E HN 0.555 nan 8.360 nan 0.000 0.491 39 N N -0.011 118.732 118.700 0.071 0.000 2.449 39 N HA 0.027 4.695 4.740 -0.121 0.000 0.191 39 N C -0.519 174.807 175.510 -0.305 0.000 1.161 39 N CA 0.501 53.482 53.050 -0.114 0.000 0.863 39 N CB 0.100 38.462 38.487 -0.209 0.000 0.980 39 N HN 0.002 nan 8.380 nan 0.000 0.458 40 F N 0.159 120.107 119.950 -0.002 0.000 2.507 40 F HA 0.306 4.761 4.527 -0.120 0.000 0.327 40 F C 1.524 177.355 175.800 0.052 0.000 1.068 40 F CA -1.112 56.889 58.000 0.001 0.000 0.965 40 F CB 1.330 40.303 39.000 -0.045 0.000 1.192 40 F HN -0.197 nan 8.300 nan 0.000 0.476 41 D N 1.134 121.686 120.400 0.254 0.000 2.178 41 D HA -0.058 4.509 4.640 -0.121 0.000 0.202 41 D C -0.055 176.618 176.300 0.622 0.000 0.974 41 D CA 1.739 55.959 54.000 0.367 0.000 0.841 41 D CB 0.096 41.123 40.800 0.378 0.000 0.953 41 D HN 0.338 nan 8.370 nan 0.000 0.478 42 F N -1.566 118.598 119.950 0.357 0.000 2.779 42 F HA 0.554 5.009 4.527 -0.121 0.000 0.316 42 F C -1.646 174.282 175.800 0.214 0.000 1.164 42 F CA -1.390 56.782 58.000 0.287 0.000 0.924 42 F CB 1.089 40.358 39.000 0.449 0.000 1.348 42 F HN -0.394 nan 8.300 nan 0.000 0.467 43 I N 2.159 122.913 120.570 0.308 0.000 2.498 43 I HA 0.544 4.641 4.170 -0.121 0.000 0.290 43 I C -1.224 175.071 176.117 0.296 0.000 1.032 43 I CA -1.284 60.082 61.300 0.111 0.000 1.073 43 I CB 2.204 40.215 38.000 0.018 0.000 1.251 43 I HN 0.478 nan 8.210 nan 0.000 0.426 44 V N 4.506 124.540 119.914 0.200 0.000 2.347 44 V HA 0.307 4.354 4.120 -0.121 0.000 0.280 44 V C 0.090 176.286 176.094 0.170 0.000 1.021 44 V CA -0.396 62.069 62.300 0.275 0.000 0.847 44 V CB 1.529 33.494 31.823 0.236 0.000 0.990 44 V HN 0.770 nan 8.190 nan 0.000 0.444 45 S N 4.612 120.420 115.700 0.181 0.000 2.462 45 S HA 0.644 5.041 4.470 -0.121 0.000 0.294 45 S C -0.608 174.054 174.600 0.102 0.000 1.144 45 S CA -0.487 57.785 58.200 0.119 0.000 1.088 45 S CB 1.172 64.441 63.200 0.115 0.000 1.009 45 S HN 0.493 nan 8.310 nan 0.000 0.484 46 V N 5.043 125.015 119.914 0.096 0.000 2.326 46 V HA 0.863 4.910 4.120 -0.121 0.000 0.281 46 V C 0.809 176.953 176.094 0.083 0.000 1.015 46 V CA 0.225 62.570 62.300 0.075 0.000 0.823 46 V CB 0.229 32.107 31.823 0.092 0.000 1.009 46 V HN 1.164 nan 8.190 nan 0.000 0.436 47 G N 3.192 112.021 108.800 0.048 0.000 2.344 47 G HA2 0.530 4.417 3.960 -0.121 0.000 0.282 47 G HA3 0.530 4.417 3.960 -0.121 0.000 0.282 47 G C -0.226 174.679 174.900 0.008 0.000 1.281 47 G CA 0.068 45.190 45.100 0.038 0.000 0.877 47 G HN 0.901 nan 8.290 nan 0.000 0.494 48 G N -1.364 107.434 108.800 -0.003 0.000 2.695 48 G HA2 0.475 4.363 3.960 -0.121 0.000 0.213 48 G HA3 0.475 4.363 3.960 -0.121 0.000 0.213 48 G C 0.296 175.177 174.900 -0.032 0.000 1.406 48 G CA 0.766 45.849 45.100 -0.028 0.000 1.049 48 G HN 0.405 nan 8.290 nan 0.000 0.573 49 D N -0.204 120.162 120.400 -0.056 0.000 2.149 49 D HA -0.051 4.516 4.640 -0.121 0.000 0.201 49 D C 2.524 178.806 176.300 -0.029 0.000 0.972 49 D CA 1.332 55.297 54.000 -0.058 0.000 0.835 49 D CB -0.558 40.183 40.800 -0.099 0.000 0.966 49 D HN 0.385 nan 8.370 nan 0.000 0.476 50 G N 0.241 109.022 108.800 -0.032 0.000 2.442 50 G HA2 -0.254 3.634 3.960 -0.121 0.000 0.219 50 G HA3 -0.254 3.634 3.960 -0.121 0.000 0.219 50 G C 1.710 176.606 174.900 -0.007 0.000 1.141 50 G CA 1.377 46.464 45.100 -0.022 0.000 0.763 50 G HN 0.219 nan 8.290 nan 0.000 0.554 51 T N 1.213 115.766 114.554 -0.001 0.000 2.746 51 T HA -0.050 4.228 4.350 -0.121 0.000 0.267 51 T C 2.375 177.086 174.700 0.019 0.000 1.039 51 T CA 0.944 63.047 62.100 0.007 0.000 1.142 51 T CB -0.144 68.734 68.868 0.017 0.000 0.866 51 T HN 0.257 nan 8.240 nan 0.000 0.444 52 I N 0.697 121.292 120.570 0.041 0.000 2.286 52 I HA -0.126 3.972 4.170 -0.121 0.000 0.248 52 I C 2.149 178.306 176.117 0.067 0.000 1.115 52 I CA 1.105 62.456 61.300 0.085 0.000 1.392 52 I CB -0.338 37.754 38.000 0.154 0.000 1.065 52 I HN 0.208 nan 8.210 nan 0.000 0.418 53 L N -0.020 121.229 121.223 0.043 0.000 2.083 53 L HA -0.180 4.087 4.340 -0.121 0.000 0.209 53 L C 2.666 179.543 176.870 0.013 0.000 1.083 53 L CA 1.317 56.176 54.840 0.032 0.000 0.752 53 L CB -0.558 41.511 42.059 0.017 0.000 0.899 53 L HN 0.177 nan 8.230 nan 0.000 0.433 54 R N -0.106 120.394 120.500 0.001 0.000 2.115 54 R HA -0.032 4.235 4.340 -0.121 0.000 0.226 54 R C 2.292 178.574 176.300 -0.029 0.000 1.100 54 R CA 0.965 57.056 56.100 -0.014 0.000 0.980 54 R CB -0.212 30.077 30.300 -0.019 0.000 0.875 54 R HN 0.310 nan 8.270 nan 0.000 0.445 55 I N 0.923 121.475 120.570 -0.030 0.000 2.179 55 I HA -0.304 3.793 4.170 -0.121 0.000 0.242 55 I C 2.135 178.219 176.117 -0.054 0.000 1.088 55 I CA 1.396 62.662 61.300 -0.057 0.000 1.357 55 I CB -0.180 37.792 38.000 -0.048 0.000 1.051 55 I HN 0.139 nan 8.210 nan 0.000 0.409 56 L N -0.108 121.099 121.223 -0.028 0.000 2.131 56 L HA -0.211 4.057 4.340 -0.121 0.000 0.210 56 L C 2.614 179.466 176.870 -0.029 0.000 1.092 56 L CA 0.922 55.744 54.840 -0.029 0.000 0.759 56 L CB -0.561 41.500 42.059 0.003 0.000 0.903 56 L HN 0.313 nan 8.230 nan 0.000 0.435 57 Q N 0.222 120.009 119.800 -0.022 0.000 2.234 57 Q HA -0.173 4.094 4.340 -0.121 0.000 0.206 57 Q C 1.699 177.675 176.000 -0.040 0.000 0.980 57 Q CA 1.128 56.917 55.803 -0.023 0.000 0.869 57 Q CB -0.042 28.686 28.738 -0.016 0.000 0.912 57 Q HN 0.412 nan 8.270 nan 0.000 0.436 58 K N -0.129 120.239 120.400 -0.054 0.000 2.374 58 K HA 0.217 4.465 4.320 -0.121 0.000 0.196 58 K C 0.362 176.915 176.600 -0.078 0.000 1.023 58 K CA 0.075 56.322 56.287 -0.066 0.000 1.103 58 K CB 0.618 33.071 32.500 -0.078 0.000 0.848 58 K HN 0.152 nan 8.250 nan 0.000 0.528 59 L N 0.892 122.068 121.223 -0.078 0.000 2.325 59 L HA 0.312 4.580 4.340 -0.121 0.000 0.281 59 L C 1.271 178.074 176.870 -0.111 0.000 1.004 59 L CA -0.397 54.392 54.840 -0.086 0.000 0.823 59 L CB 2.105 44.119 42.059 -0.075 0.000 1.236 59 L HN -0.143 nan 8.230 nan 0.000 0.415 60 K N 1.876 122.169 120.400 -0.177 0.000 2.054 60 K HA 0.155 4.403 4.320 -0.121 0.000 0.207 60 K C 0.341 176.820 176.600 -0.202 0.000 1.031 60 K CA 0.399 56.473 56.287 -0.354 0.000 0.952 60 K CB 0.371 32.522 32.500 -0.582 0.000 0.775 60 K HN 0.401 nan 8.250 nan 0.000 0.447 61 R N 0.222 120.656 120.500 -0.110 0.000 2.389 61 R HA 0.104 4.372 4.340 -0.121 0.000 0.295 61 R C -0.799 175.518 176.300 0.028 0.000 1.075 61 R CA -0.074 56.074 56.100 0.079 0.000 1.005 61 R CB 1.073 31.420 30.300 0.079 0.000 0.987 61 R HN 0.216 nan 8.270 nan 0.000 0.452 62 C N 6.396 125.718 119.300 0.037 0.000 2.291 62 C HA 0.550 4.938 4.460 -0.121 0.000 0.322 62 C C -2.388 172.583 174.990 -0.033 0.000 1.205 62 C CA -2.523 56.479 59.018 -0.027 0.000 1.495 62 C CB 0.283 27.981 27.740 -0.071 0.000 2.127 62 C HN 0.660 nan 8.230 nan 0.000 0.452 63 P HA 0.242 nan 4.420 nan 0.000 0.269 63 P C -2.577 174.676 177.300 -0.079 0.000 1.209 63 P CA -0.818 62.299 63.100 0.028 0.000 0.776 63 P CB 0.053 31.821 31.700 0.114 0.000 0.876 64 P HA 0.081 nan 4.420 nan 0.000 0.265 64 P C -0.362 176.770 177.300 -0.279 0.000 1.193 64 P CA 0.727 63.518 63.100 -0.516 0.000 0.765 64 P CB 0.246 31.170 31.700 -1.293 0.000 0.823 65 I N 3.553 124.023 120.570 -0.166 0.000 2.359 65 I HA 0.345 4.443 4.170 -0.121 0.000 0.294 65 I C 0.056 176.446 176.117 0.454 0.000 0.987 65 I CA -0.721 60.680 61.300 0.170 0.000 1.225 65 I CB 0.782 38.830 38.000 0.081 0.000 1.366 65 I HN 0.220 nan 8.210 nan 0.000 0.466 66 F N 4.948 125.096 119.950 0.331 0.000 2.426 66 F HA 0.700 5.156 4.527 -0.119 0.000 0.348 66 F C 0.369 176.254 175.800 0.143 0.000 1.124 66 F CA -0.483 57.546 58.000 0.049 0.000 1.008 66 F CB 1.394 40.396 39.000 0.003 0.000 1.139 66 F HN 0.384 nan 8.300 nan 0.000 0.452 67 G N 7.125 115.859 108.800 -0.111 0.000 2.343 67 G HA2 0.562 4.449 3.960 -0.121 0.000 0.319 67 G HA3 0.562 4.449 3.960 -0.121 0.000 0.319 67 G C -1.124 173.702 174.900 -0.123 0.000 1.126 67 G CA -0.628 44.485 45.100 0.022 0.000 0.889 67 G HN 0.673 nan 8.290 nan 0.000 0.457 68 I N 2.236 122.803 120.570 -0.006 0.000 2.330 68 I HA 0.135 4.233 4.170 -0.121 0.000 0.289 68 I C -0.300 175.789 176.117 -0.047 0.000 1.001 68 I CA -0.900 60.383 61.300 -0.029 0.000 1.193 68 I CB 1.677 39.633 38.000 -0.072 0.000 1.345 68 I HN 0.321 nan 8.210 nan 0.000 0.461 69 N N 4.292 122.958 118.700 -0.057 0.000 2.401 69 N HA 0.127 4.795 4.740 -0.121 0.000 0.255 69 N C 0.704 176.185 175.510 -0.048 0.000 1.110 69 N CA -0.059 52.959 53.050 -0.053 0.000 0.949 69 N CB 0.811 39.259 38.487 -0.065 0.000 1.110 69 N HN 0.686 nan 8.380 nan 0.000 0.490 70 T N -0.517 114.023 114.554 -0.023 0.000 3.040 70 T HA 0.341 4.618 4.350 -0.121 0.000 0.266 70 T C 0.949 175.653 174.700 0.007 0.000 1.005 70 T CA -0.209 61.894 62.100 0.005 0.000 0.906 70 T CB 0.027 68.930 68.868 0.059 0.000 1.082 70 T HN 0.294 nan 8.240 nan 0.000 0.531 71 G N 1.038 109.831 108.800 -0.012 0.000 2.509 71 G HA2 0.471 4.358 3.960 -0.121 0.000 0.269 71 G HA3 0.471 4.358 3.960 -0.121 0.000 0.269 71 G C 0.652 175.531 174.900 -0.035 0.000 1.416 71 G CA -0.822 44.265 45.100 -0.022 0.000 1.052 71 G HN 0.236 nan 8.290 nan 0.000 0.542 72 R N -1.804 118.668 120.500 -0.047 0.000 2.089 72 R HA -0.020 4.248 4.340 -0.121 0.000 0.222 72 R C 2.469 178.727 176.300 -0.069 0.000 1.151 72 R CA 2.016 58.084 56.100 -0.054 0.000 0.908 72 R CB -0.765 29.499 30.300 -0.060 0.000 0.813 72 R HN 0.356 nan 8.270 nan 0.000 0.440 73 V N -3.014 116.843 119.914 -0.095 0.000 2.581 73 V HA 0.337 4.384 4.120 -0.121 0.000 0.240 73 V C 1.185 177.203 176.094 -0.128 0.000 1.054 73 V CA 0.393 62.624 62.300 -0.116 0.000 1.076 73 V CB -0.607 31.125 31.823 -0.151 0.000 0.748 73 V HN 0.699 nan 8.190 nan 0.000 0.474 74 G N 1.050 109.767 108.800 -0.140 0.000 2.341 74 G HA2 -0.218 3.670 3.960 -0.121 0.000 0.278 74 G HA3 -0.218 3.670 3.960 -0.121 0.000 0.278 74 G C 0.321 175.097 174.900 -0.206 0.000 1.111 74 G CA 0.550 45.559 45.100 -0.152 0.000 0.982 74 G HN 0.412 nan 8.290 nan 0.000 0.502 75 L N -1.048 120.032 121.223 -0.238 0.000 2.191 75 L HA 0.045 4.312 4.340 -0.121 0.000 0.212 75 L C 2.666 179.304 176.870 -0.387 0.000 1.103 75 L CA 1.342 56.001 54.840 -0.301 0.000 0.769 75 L CB -0.129 41.742 42.059 -0.313 0.000 0.908 75 L HN 0.502 nan 8.230 nan 0.000 0.438 76 L N -1.199 119.799 121.223 -0.376 0.000 2.592 76 L HA 0.101 4.369 4.340 -0.121 0.000 0.227 76 L C 1.073 177.673 176.870 -0.451 0.000 1.127 76 L CA -0.208 54.317 54.840 -0.526 0.000 0.884 76 L CB -0.599 41.213 42.059 -0.411 0.000 1.065 76 L HN 0.291 nan 8.230 nan 0.000 0.457 77 T N -4.937 109.422 114.554 -0.325 0.000 2.912 77 T HA 0.261 4.539 4.350 -0.121 0.000 0.280 77 T C 0.753 175.222 174.700 -0.384 0.000 0.989 77 T CA -0.488 61.482 62.100 -0.218 0.000 0.995 77 T CB 1.310 70.093 68.868 -0.140 0.000 1.077 77 T HN 0.104 nan 8.240 nan 0.000 0.531 78 H N -0.538 118.295 119.070 -0.396 0.000 3.017 78 H HA 0.565 5.050 4.556 -0.120 0.000 0.255 78 H C 0.653 175.830 175.328 -0.252 0.000 0.990 78 H CA 0.066 55.870 56.048 -0.408 0.000 1.205 78 H CB 0.952 30.216 29.762 -0.830 0.000 1.460 78 H HN 0.858 nan 8.280 nan 0.000 0.478 79 A N 1.163 123.931 122.820 -0.087 0.000 2.601 79 A HA 0.467 4.714 4.320 -0.121 0.000 0.291 79 A C -0.576 177.034 177.584 0.043 0.000 1.075 79 A CA -0.339 51.733 52.037 0.059 0.000 0.671 79 A CB 1.372 20.533 19.000 0.267 0.000 1.277 79 A HN 0.164 nan 8.150 nan 0.000 0.417 80 S N 0.016 115.759 115.700 0.073 0.000 2.722 80 S HA 0.721 5.118 4.470 -0.121 0.000 0.292 80 S C -2.185 172.455 174.600 0.067 0.000 1.135 80 S CA -1.206 57.011 58.200 0.029 0.000 1.003 80 S CB 1.399 64.608 63.200 0.015 0.000 1.067 80 S HN 0.303 nan 8.310 nan 0.000 0.546 81 P HA -0.121 nan 4.420 nan 0.000 0.218 81 P C 1.558 178.918 177.300 0.101 0.000 1.149 81 P CA 1.128 64.141 63.100 -0.144 0.000 0.817 81 P CB -0.051 31.249 31.700 -0.667 0.000 0.785 82 E N -0.505 119.734 120.200 0.065 0.000 2.204 82 E HA -0.165 4.112 4.350 -0.121 0.000 0.194 82 E C 0.302 176.953 176.600 0.085 0.000 0.989 82 E CA 1.233 57.680 56.400 0.079 0.000 0.824 82 E CB -0.500 29.229 29.700 0.048 0.000 0.756 82 E HN 0.133 nan 8.360 nan 0.000 0.477 83 N N -0.526 118.242 118.700 0.113 0.000 2.701 83 N HA 0.063 4.730 4.740 -0.121 0.000 0.258 83 N C -0.827 174.763 175.510 0.134 0.000 1.262 83 N CA -0.310 52.772 53.050 0.054 0.000 0.780 83 N CB 0.325 38.828 38.487 0.027 0.000 1.380 83 N HN 0.117 nan 8.380 nan 0.000 0.548 84 F N 0.774 120.757 119.950 0.055 0.000 2.789 84 F HA 0.514 4.968 4.527 -0.121 0.000 0.320 84 F C 1.581 177.425 175.800 0.075 0.000 1.079 84 F CA -0.222 57.850 58.000 0.121 0.000 1.205 84 F CB 0.268 39.363 39.000 0.159 0.000 1.046 84 F HN 0.182 nan 8.300 nan 0.000 0.586 85 E N 1.343 121.111 120.200 -0.720 0.000 2.051 85 E HA -0.119 4.158 4.350 -0.121 0.000 0.192 85 E C 2.154 178.615 176.600 -0.231 0.000 0.991 85 E CA 1.689 57.739 56.400 -0.584 0.000 0.799 85 E CB -0.103 29.255 29.700 -0.571 0.000 0.748 85 E HN 0.304 nan 8.360 nan 0.000 0.449 86 V N 1.455 121.278 119.914 -0.151 0.000 2.358 86 V HA -0.203 3.845 4.120 -0.121 0.000 0.246 86 V C 2.114 178.187 176.094 -0.034 0.000 1.047 86 V CA 1.629 63.882 62.300 -0.077 0.000 1.035 86 V CB -0.338 31.457 31.823 -0.047 0.000 0.658 86 V HN 0.238 nan 8.190 nan 0.000 0.452 87 E N -0.250 119.976 120.200 0.043 0.000 2.107 87 E HA -0.153 4.124 4.350 -0.121 0.000 0.191 87 E C 2.071 178.682 176.600 0.018 0.000 0.982 87 E CA 0.830 57.315 56.400 0.141 0.000 0.809 87 E CB -0.388 29.506 29.700 0.323 0.000 0.756 87 E HN 0.457 nan 8.360 nan 0.000 0.459 88 L N 1.766 122.875 121.223 -0.190 0.000 2.046 88 L HA -0.135 4.133 4.340 -0.121 0.000 0.208 88 L C 2.299 178.889 176.870 -0.467 0.000 1.077 88 L CA 1.869 56.276 54.840 -0.722 0.000 0.747 88 L CB -0.392 41.351 42.059 -0.527 0.000 0.896 88 L HN -0.047 nan 8.230 nan 0.000 0.432 89 K N -0.539 119.712 120.400 -0.249 0.000 2.026 89 K HA -0.214 4.034 4.320 -0.121 0.000 0.208 89 K C 2.184 178.685 176.600 -0.166 0.000 1.048 89 K CA 1.618 57.798 56.287 -0.178 0.000 0.929 89 K CB -0.071 32.362 32.500 -0.111 0.000 0.713 89 K HN 0.297 nan 8.250 nan 0.000 0.439 90 K N -0.030 120.292 120.400 -0.129 0.000 2.057 90 K HA -0.136 4.112 4.320 -0.121 0.000 0.207 90 K C 2.175 178.696 176.600 -0.132 0.000 1.049 90 K CA 1.242 57.481 56.287 -0.081 0.000 0.931 90 K CB -0.173 32.315 32.500 -0.020 0.000 0.714 90 K HN 0.224 nan 8.250 nan 0.000 0.440 91 A N 1.245 123.904 122.820 -0.269 0.000 1.883 91 A HA -0.158 4.090 4.320 -0.121 0.000 0.217 91 A C 2.384 179.599 177.584 -0.614 0.000 1.186 91 A CA 2.098 53.832 52.037 -0.506 0.000 0.624 91 A CB -0.829 17.620 19.000 -0.918 0.000 0.822 91 A HN 0.231 nan 8.150 nan 0.000 0.444 92 V N -2.550 117.015 119.914 -0.581 0.000 2.488 92 V HA -0.125 3.923 4.120 -0.121 0.000 0.246 92 V C 1.893 178.006 176.094 0.032 0.000 1.046 92 V CA 2.050 64.151 62.300 -0.331 0.000 1.053 92 V CB -0.949 30.656 31.823 -0.364 0.000 0.679 92 V HN 0.565 nan 8.190 nan 0.000 0.458 93 E N 0.724 120.906 120.200 -0.029 0.000 2.107 93 E HA -0.142 4.135 4.350 -0.121 0.000 0.191 93 E C 2.216 178.864 176.600 0.079 0.000 0.982 93 E CA 1.384 57.800 56.400 0.027 0.000 0.809 93 E CB -0.090 29.607 29.700 -0.006 0.000 0.756 93 E HN 0.646 nan 8.360 nan 0.000 0.459 94 K N -0.234 120.213 120.400 0.079 0.000 2.186 94 K HA 0.006 4.253 4.320 -0.121 0.000 0.202 94 K C 0.266 177.007 176.600 0.234 0.000 1.052 94 K CA -0.017 56.340 56.287 0.117 0.000 0.965 94 K CB 0.077 32.625 32.500 0.080 0.000 0.746 94 K HN -0.041 nan 8.250 nan 0.000 0.457 95 F N 2.275 122.278 119.950 0.087 0.000 3.048 95 F HA -0.279 4.176 4.527 -0.120 0.000 0.269 95 F C -0.743 175.161 175.800 0.174 0.000 0.960 95 F CA 0.505 58.623 58.000 0.197 0.000 0.909 95 F CB -1.197 37.882 39.000 0.132 0.000 0.837 95 F HN 0.087 nan 8.300 nan 0.000 0.768 96 E N 0.202 120.522 120.200 0.200 0.000 2.227 96 E HA 0.567 4.844 4.350 -0.121 0.000 0.282 96 E C -0.083 176.581 176.600 0.106 0.000 1.015 96 E CA -0.413 56.072 56.400 0.142 0.000 0.823 96 E CB 1.802 31.578 29.700 0.126 0.000 1.081 96 E HN 0.224 nan 8.360 nan 0.000 0.396 97 V N -0.278 119.660 119.914 0.039 0.000 3.074 97 V HA 0.594 4.641 4.120 -0.121 0.000 0.314 97 V C -0.671 175.432 176.094 0.016 0.000 1.117 97 V CA -0.851 61.439 62.300 -0.017 0.000 1.014 97 V CB 2.106 33.842 31.823 -0.146 0.000 1.057 97 V HN 0.619 nan 8.190 nan 0.000 0.438 98 E N 1.100 121.319 120.200 0.031 0.000 2.248 98 E HA 0.627 4.905 4.350 -0.121 0.000 0.267 98 E C -1.294 175.212 176.600 -0.157 0.000 0.877 98 E CA -0.855 55.509 56.400 -0.061 0.000 0.759 98 E CB 2.874 32.599 29.700 0.042 0.000 1.182 98 E HN 0.673 nan 8.360 nan 0.000 0.418 99 R N 2.136 122.435 120.500 -0.335 0.000 2.437 99 R HA 0.484 4.751 4.340 -0.121 0.000 0.310 99 R C -1.107 174.918 176.300 -0.459 0.000 0.955 99 R CA -0.510 55.440 56.100 -0.251 0.000 0.851 99 R CB 1.179 31.396 30.300 -0.139 0.000 1.161 99 R HN 0.345 nan 8.270 nan 0.000 0.446 100 F N 3.301 123.311 119.950 0.100 0.000 2.493 100 F HA 0.403 4.859 4.527 -0.119 0.000 0.329 100 F C -1.906 173.922 175.800 0.047 0.000 1.126 100 F CA -2.722 55.324 58.000 0.077 0.000 0.937 100 F CB 1.855 40.923 39.000 0.113 0.000 1.146 100 F HN 0.276 nan 8.300 nan 0.000 0.442 101 P HA 0.167 nan 4.420 nan 0.000 0.269 101 P C -0.711 176.652 177.300 0.105 0.000 1.209 101 P CA -0.137 63.016 63.100 0.089 0.000 0.776 101 P CB 0.664 32.376 31.700 0.020 0.000 0.876 102 R N 0.784 121.342 120.500 0.097 0.000 2.778 102 R HA 0.644 4.912 4.340 -0.121 0.000 0.277 102 R C -0.492 175.874 176.300 0.109 0.000 0.977 102 R CA -1.188 54.975 56.100 0.106 0.000 0.950 102 R CB 1.870 32.238 30.300 0.113 0.000 1.165 102 R HN 0.333 nan 8.270 nan 0.000 0.474 103 V N -1.280 118.711 119.914 0.127 0.000 2.881 103 V HA 0.747 4.795 4.120 -0.121 0.000 0.316 103 V C -0.082 176.085 176.094 0.123 0.000 1.070 103 V CA -0.726 61.669 62.300 0.158 0.000 0.976 103 V CB 1.804 33.782 31.823 0.258 0.000 1.038 103 V HN 0.916 nan 8.190 nan 0.000 0.446 104 S N 1.625 117.391 115.700 0.111 0.000 2.648 104 S HA 0.791 5.189 4.470 -0.121 0.000 0.305 104 S C -0.524 174.102 174.600 0.043 0.000 1.094 104 S CA -0.505 57.737 58.200 0.072 0.000 0.983 104 S CB 1.562 64.805 63.200 0.071 0.000 1.101 104 S HN 1.759 nan 8.310 nan 0.000 0.514 105 C N 1.808 121.113 119.300 0.009 0.000 2.535 105 C HA 0.701 5.088 4.460 -0.121 0.000 0.319 105 C C 1.671 176.629 174.990 -0.053 0.000 1.171 105 C CA 0.153 59.150 59.018 -0.037 0.000 1.394 105 C CB 0.812 28.520 27.740 -0.053 0.000 1.990 105 C HN 1.182 nan 8.230 nan 0.000 0.466 106 S N 3.754 119.409 115.700 -0.075 0.000 2.447 106 S HA -0.053 4.344 4.470 -0.121 0.000 0.233 106 S C 1.651 176.207 174.600 -0.073 0.000 1.006 106 S CA 1.227 59.390 58.200 -0.062 0.000 0.957 106 S CB -0.200 62.963 63.200 -0.061 0.000 0.773 106 S HN 1.295 nan 8.310 nan 0.000 0.507 107 A N 1.142 123.887 122.820 -0.125 0.000 2.014 107 A HA 0.401 4.649 4.320 -0.121 0.000 0.218 107 A C 1.405 178.959 177.584 -0.051 0.000 1.163 107 A CA 0.612 52.581 52.037 -0.114 0.000 0.652 107 A CB -0.334 18.520 19.000 -0.243 0.000 0.808 107 A HN 0.606 nan 8.150 nan 0.000 0.449 108 M N -0.379 119.193 119.600 -0.046 0.000 2.126 108 M HA 0.228 4.636 4.480 -0.121 0.000 0.217 108 M C -2.281 174.011 176.300 -0.013 0.000 0.873 108 M CA -1.605 53.683 55.300 -0.019 0.000 0.707 108 M CB 1.757 34.349 32.600 -0.013 0.000 1.515 108 M HN -0.057 nan 8.290 nan 0.000 0.369 109 P HA -0.178 nan 4.420 nan 0.000 0.216 109 P C 0.331 177.630 177.300 -0.002 0.000 1.157 109 P CA 1.654 64.752 63.100 -0.003 0.000 0.880 109 P CB 0.221 31.921 31.700 -0.001 0.000 0.791 110 D N -1.734 118.659 120.400 -0.011 0.000 2.325 110 D HA 0.079 4.647 4.640 -0.121 0.000 0.225 110 D C -0.389 175.895 176.300 -0.027 0.000 1.096 110 D CA 0.054 54.039 54.000 -0.025 0.000 0.844 110 D CB 0.071 40.850 40.800 -0.034 0.000 0.925 110 D HN -0.078 nan 8.370 nan 0.000 0.513 111 V N 1.529 121.437 119.914 -0.010 0.000 2.435 111 V HA 0.401 4.449 4.120 -0.121 0.000 0.290 111 V C -0.013 176.089 176.094 0.013 0.000 1.030 111 V CA -0.742 61.555 62.300 -0.004 0.000 0.881 111 V CB 1.844 33.667 31.823 0.001 0.000 0.983 111 V HN 0.032 nan 8.190 nan 0.000 0.445 112 L N 3.685 124.918 121.223 0.017 0.000 2.342 112 L HA 0.929 5.197 4.340 -0.121 0.000 0.271 112 L C -0.065 176.835 176.870 0.049 0.000 1.008 112 L CA -0.685 54.181 54.840 0.043 0.000 0.818 112 L CB 2.105 44.193 42.059 0.047 0.000 1.296 112 L HN 0.724 nan 8.230 nan 0.000 0.427 113 A N 1.585 124.447 122.820 0.070 0.000 2.374 113 A HA 0.547 4.795 4.320 -0.121 0.000 0.305 113 A C -0.190 177.446 177.584 0.087 0.000 1.053 113 A CA -0.397 51.684 52.037 0.074 0.000 0.726 113 A CB 1.649 20.697 19.000 0.080 0.000 1.229 113 A HN 0.690 nan 8.150 nan 0.000 0.431 114 L N 2.134 123.406 121.223 0.080 0.000 2.202 114 L HA 0.162 4.429 4.340 -0.121 0.000 0.205 114 L C 1.394 178.301 176.870 0.062 0.000 1.083 114 L CA 1.756 56.647 54.840 0.086 0.000 0.790 114 L CB -0.297 41.825 42.059 0.104 0.000 0.942 114 L HN 0.729 nan 8.230 nan 0.000 0.452 115 N N -0.087 118.646 118.700 0.055 0.000 2.240 115 N HA 0.032 4.700 4.740 -0.121 0.000 0.187 115 N C 0.062 175.623 175.510 0.084 0.000 1.042 115 N CA 1.170 54.248 53.050 0.047 0.000 0.861 115 N CB 0.156 38.666 38.487 0.038 0.000 1.026 115 N HN 0.531 nan 8.380 nan 0.000 0.441 116 E N -0.349 119.912 120.200 0.100 0.000 2.401 116 E HA 0.176 4.453 4.350 -0.121 0.000 0.280 116 E C -1.524 175.140 176.600 0.108 0.000 1.039 116 E CA -0.523 55.947 56.400 0.117 0.000 0.814 116 E CB 1.079 30.848 29.700 0.115 0.000 1.275 116 E HN -0.176 nan 8.360 nan 0.000 0.448 117 I N 1.165 121.794 120.570 0.098 0.000 2.336 117 I HA 0.577 4.675 4.170 -0.121 0.000 0.292 117 I C -0.083 176.072 176.117 0.063 0.000 0.991 117 I CA -0.558 60.785 61.300 0.072 0.000 1.227 117 I CB 0.871 38.898 38.000 0.044 0.000 1.366 117 I HN 0.698 nan 8.210 nan 0.000 0.466 118 A N 6.818 129.681 122.820 0.072 0.000 2.342 118 A HA 0.738 4.985 4.320 -0.121 0.000 0.323 118 A C -0.769 176.872 177.584 0.096 0.000 1.125 118 A CA -0.511 51.553 52.037 0.045 0.000 0.785 118 A CB 1.470 20.497 19.000 0.045 0.000 1.221 118 A HN 0.410 nan 8.150 nan 0.000 0.463 119 V N 3.963 123.949 119.914 0.120 0.000 2.384 119 V HA 0.510 4.558 4.120 -0.121 0.000 0.287 119 V C -0.273 175.905 176.094 0.140 0.000 1.020 119 V CA -0.109 62.315 62.300 0.207 0.000 0.850 119 V CB 0.726 32.714 31.823 0.276 0.000 0.987 119 V HN 0.764 nan 8.190 nan 0.000 0.436 120 L N 2.674 123.973 121.223 0.126 0.000 2.333 120 L HA 0.609 4.876 4.340 -0.121 0.000 0.263 120 L C 0.316 177.205 176.870 0.032 0.000 1.014 120 L CA -0.747 54.134 54.840 0.069 0.000 0.820 120 L CB 2.115 44.222 42.059 0.081 0.000 1.352 120 L HN 0.556 nan 8.230 nan 0.000 0.421 121 S N 0.256 115.961 115.700 0.009 0.000 2.549 121 S HA 0.066 4.464 4.470 -0.121 0.000 0.286 121 S C 1.067 175.659 174.600 -0.014 0.000 1.314 121 S CA -0.087 58.102 58.200 -0.019 0.000 1.062 121 S CB 0.540 63.728 63.200 -0.019 0.000 0.865 121 S HN 0.710 nan 8.310 nan 0.000 0.498 122 R N 2.756 123.234 120.500 -0.036 0.000 2.189 122 R HA 0.068 4.336 4.340 -0.121 0.000 0.218 122 R C -0.054 176.235 176.300 -0.018 0.000 1.074 122 R CA 0.954 57.038 56.100 -0.026 0.000 0.991 122 R CB 0.048 30.320 30.300 -0.046 0.000 0.883 122 R HN 0.531 nan 8.270 nan 0.000 0.457 123 K N 1.328 121.714 120.400 -0.023 0.000 2.293 123 K HA 0.284 4.532 4.320 -0.121 0.000 0.267 123 K C -2.515 174.075 176.600 -0.017 0.000 1.010 123 K CA -2.231 54.044 56.287 -0.021 0.000 0.875 123 K CB 1.801 34.285 32.500 -0.027 0.000 1.106 123 K HN -0.082 nan 8.250 nan 0.000 0.450 124 P HA -0.102 nan 4.420 nan 0.000 0.262 124 P C -0.140 177.149 177.300 -0.017 0.000 1.182 124 P CA 0.526 63.621 63.100 -0.009 0.000 0.761 124 P CB 0.738 32.434 31.700 -0.007 0.000 0.795 125 A N 1.432 124.240 122.820 -0.019 0.000 2.899 125 A HA -0.201 4.047 4.320 -0.121 0.000 0.257 125 A C 0.304 177.862 177.584 -0.043 0.000 1.335 125 A CA 1.093 53.112 52.037 -0.030 0.000 0.924 125 A CB -2.073 16.910 19.000 -0.029 0.000 1.105 125 A HN 0.483 nan 8.150 nan 0.000 0.765 126 K N -0.331 120.045 120.400 -0.039 0.000 2.324 126 K HA 0.690 4.938 4.320 -0.121 0.000 0.253 126 K C 0.168 176.742 176.600 -0.044 0.000 0.932 126 K CA -0.530 55.729 56.287 -0.048 0.000 0.799 126 K CB 1.386 33.861 32.500 -0.041 0.000 1.154 126 K HN 0.525 nan 8.250 nan 0.000 0.425 127 M N 3.116 122.685 119.600 -0.052 0.000 2.247 127 M HA 0.401 4.809 4.480 -0.121 0.000 0.326 127 M C 0.642 176.926 176.300 -0.027 0.000 1.134 127 M CA -0.504 54.775 55.300 -0.036 0.000 1.136 127 M CB 0.562 33.141 32.600 -0.035 0.000 1.454 127 M HN 0.486 nan 8.290 nan 0.000 0.467 128 I N -2.222 118.338 120.570 -0.016 0.000 2.797 128 I HA 0.526 4.623 4.170 -0.121 0.000 0.307 128 I C -0.761 175.355 176.117 -0.002 0.000 1.033 128 I CA -0.999 60.288 61.300 -0.021 0.000 1.071 128 I CB 1.689 39.669 38.000 -0.033 0.000 1.255 128 I HN 0.375 nan 8.210 nan 0.000 0.445 129 D N 3.629 124.023 120.400 -0.009 0.000 2.317 129 D HA 0.449 5.017 4.640 -0.121 0.000 0.234 129 D C -1.002 175.290 176.300 -0.013 0.000 1.112 129 D CA -0.099 53.901 54.000 0.001 0.000 0.840 129 D CB 1.868 42.668 40.800 0.000 0.000 1.078 129 D HN 0.363 nan 8.370 nan 0.000 0.486 130 V N 2.714 122.619 119.914 -0.016 0.000 2.448 130 V HA 0.694 4.741 4.120 -0.121 0.000 0.295 130 V C 0.214 176.246 176.094 -0.104 0.000 1.025 130 V CA -0.885 61.380 62.300 -0.057 0.000 0.859 130 V CB 1.442 33.228 31.823 -0.061 0.000 0.988 130 V HN 0.683 nan 8.190 nan 0.000 0.431 131 A N 4.963 127.717 122.820 -0.109 0.000 2.324 131 A HA 0.908 5.156 4.320 -0.121 0.000 0.330 131 A C -1.104 176.363 177.584 -0.195 0.000 1.165 131 A CA -0.515 51.449 52.037 -0.122 0.000 0.813 131 A CB 1.304 20.263 19.000 -0.067 0.000 1.197 131 A HN 0.824 nan 8.150 nan 0.000 0.484 132 L N 2.137 123.232 121.223 -0.213 0.000 2.356 132 L HA 0.667 4.934 4.340 -0.121 0.000 0.277 132 L C -0.361 176.425 176.870 -0.140 0.000 0.996 132 L CA -0.147 54.544 54.840 -0.247 0.000 0.822 132 L CB 1.456 43.301 42.059 -0.356 0.000 1.256 132 L HN 0.770 nan 8.230 nan 0.000 0.413 133 R N 4.041 124.469 120.500 -0.120 0.000 2.670 133 R HA 0.819 5.087 4.340 -0.121 0.000 0.289 133 R C -1.599 174.652 176.300 -0.083 0.000 0.965 133 R CA -0.975 55.073 56.100 -0.086 0.000 0.899 133 R CB 2.446 32.706 30.300 -0.067 0.000 1.173 133 R HN 0.458 nan 8.270 nan 0.000 0.456 134 V N 2.387 122.261 119.914 -0.066 0.000 2.577 134 V HA 0.133 4.181 4.120 -0.121 0.000 0.303 134 V C -0.444 175.633 176.094 -0.030 0.000 1.042 134 V CA -0.799 61.471 62.300 -0.050 0.000 0.872 134 V CB 1.748 33.546 31.823 -0.040 0.000 0.998 134 V HN 0.807 nan 8.190 nan 0.000 0.423 135 D N 4.114 124.505 120.400 -0.016 0.000 2.686 135 D HA -0.189 4.379 4.640 -0.121 0.000 0.235 135 D C 1.343 177.635 176.300 -0.013 0.000 1.160 135 D CA 2.023 56.020 54.000 -0.005 0.000 0.645 135 D CB -0.994 39.810 40.800 0.007 0.000 1.039 135 D HN 1.484 nan 8.370 nan 0.000 0.423 136 G N -2.254 106.534 108.800 -0.021 0.000 2.199 136 G HA2 -0.240 3.647 3.960 -0.121 0.000 0.254 136 G HA3 -0.240 3.647 3.960 -0.121 0.000 0.254 136 G C 0.395 175.280 174.900 -0.025 0.000 0.982 136 G CA 0.683 45.771 45.100 -0.021 0.000 0.632 136 G HN 1.301 nan 8.290 nan 0.000 0.529 137 V N -1.605 118.291 119.914 -0.031 0.000 2.459 137 V HA 0.790 4.837 4.120 -0.121 0.000 0.295 137 V C 0.183 176.248 176.094 -0.047 0.000 1.029 137 V CA -0.749 61.530 62.300 -0.035 0.000 0.874 137 V CB 1.922 33.725 31.823 -0.033 0.000 0.985 137 V HN 0.396 nan 8.190 nan 0.000 0.438 138 E N 3.181 123.354 120.200 -0.044 0.000 2.220 138 E HA 0.231 4.508 4.350 -0.121 0.000 0.272 138 E C 0.777 177.343 176.600 -0.057 0.000 1.099 138 E CA 0.132 56.501 56.400 -0.051 0.000 0.907 138 E CB 1.560 31.236 29.700 -0.039 0.000 1.022 138 E HN 0.951 nan 8.360 nan 0.000 0.428 139 V N 0.937 120.805 119.914 -0.078 0.000 3.307 139 V HA 0.276 4.324 4.120 -0.121 0.000 0.253 139 V C 0.314 176.367 176.094 -0.068 0.000 1.149 139 V CA 0.392 62.627 62.300 -0.108 0.000 1.112 139 V CB 0.400 32.112 31.823 -0.186 0.000 0.777 139 V HN 0.554 nan 8.190 nan 0.000 0.464 140 D N -0.586 119.797 120.400 -0.029 0.000 2.648 140 D HA 0.498 5.066 4.640 -0.121 0.000 0.244 140 D C -1.267 175.028 176.300 -0.007 0.000 1.244 140 D CA -0.428 53.594 54.000 0.036 0.000 0.772 140 D CB 2.679 43.578 40.800 0.165 0.000 1.379 140 D HN 0.239 nan 8.370 nan 0.000 0.428 141 R N 1.969 122.482 120.500 0.022 0.000 2.538 141 R HA 0.799 5.067 4.340 -0.121 0.000 0.292 141 R C -1.430 174.894 176.300 0.039 0.000 1.008 141 R CA -0.665 55.437 56.100 0.003 0.000 0.896 141 R CB 1.205 31.507 30.300 0.003 0.000 1.187 141 R HN 0.531 nan 8.270 nan 0.000 0.440 142 I N 2.476 123.067 120.570 0.034 0.000 2.752 142 I HA 0.426 4.524 4.170 -0.121 0.000 0.295 142 I C -0.986 175.169 176.117 0.063 0.000 1.219 142 I CA -0.853 60.488 61.300 0.069 0.000 1.030 142 I CB 1.946 40.011 38.000 0.108 0.000 1.259 142 I HN 0.588 nan 8.210 nan 0.000 0.423 143 R N 5.565 126.116 120.500 0.085 0.000 2.308 143 R HA 0.625 4.892 4.340 -0.121 0.000 0.305 143 R C -0.981 175.373 176.300 0.090 0.000 1.053 143 R CA -0.327 55.830 56.100 0.094 0.000 0.957 143 R CB 1.075 31.465 30.300 0.150 0.000 1.022 143 R HN 0.757 nan 8.270 nan 0.000 0.461 144 C N -0.601 118.729 119.300 0.050 0.000 3.306 144 C HA 0.314 4.701 4.460 -0.121 0.000 0.335 144 C C 0.700 175.686 174.990 -0.007 0.000 1.382 144 C CA -0.948 58.075 59.018 0.010 0.000 1.254 144 C CB 1.327 29.067 27.740 -0.000 0.000 1.555 144 C HN 0.687 nan 8.230 nan 0.000 0.463 145 D N 0.501 120.880 120.400 -0.035 0.000 2.178 145 D HA 0.387 4.954 4.640 -0.121 0.000 0.202 145 D C 1.044 177.335 176.300 -0.015 0.000 0.974 145 D CA 2.545 56.529 54.000 -0.027 0.000 0.841 145 D CB 0.115 40.897 40.800 -0.030 0.000 0.953 145 D HN 1.170 nan 8.370 nan 0.000 0.478 146 G N -1.641 107.143 108.800 -0.027 0.000 2.430 146 G HA2 0.416 4.304 3.960 -0.121 0.000 0.300 146 G HA3 0.416 4.304 3.960 -0.121 0.000 0.300 146 G C -1.958 172.952 174.900 0.015 0.000 1.330 146 G CA -0.896 44.205 45.100 0.002 0.000 0.813 146 G HN 0.002 nan 8.290 nan 0.000 0.487 147 F N -0.137 119.739 119.950 -0.123 0.000 2.581 147 F HA 0.758 5.217 4.527 -0.113 0.000 0.311 147 F C -0.761 174.952 175.800 -0.144 0.000 1.113 147 F CA -0.847 57.076 58.000 -0.129 0.000 0.935 147 F CB 1.888 40.850 39.000 -0.064 0.000 1.232 147 F HN 0.386 nan 8.300 nan 0.000 0.445 148 I N 5.810 126.091 120.570 -0.480 0.000 2.404 148 I HA 0.470 4.567 4.170 -0.121 0.000 0.293 148 I C -1.050 175.010 176.117 -0.095 0.000 0.992 148 I CA -1.022 60.117 61.300 -0.269 0.000 1.149 148 I CB 1.864 39.634 38.000 -0.382 0.000 1.315 148 I HN 0.226 nan 8.210 nan 0.000 0.446 149 V N 6.115 126.060 119.914 0.052 0.000 2.304 149 V HA 0.613 4.661 4.120 -0.121 0.000 0.278 149 V C 0.229 176.415 176.094 0.153 0.000 1.018 149 V CA -0.410 61.949 62.300 0.098 0.000 0.814 149 V CB 1.006 32.843 31.823 0.023 0.000 1.021 149 V HN 0.817 nan 8.190 nan 0.000 0.440 150 A N 3.601 126.534 122.820 0.189 0.000 2.320 150 A HA 0.897 5.144 4.320 -0.121 0.000 0.334 150 A C 0.474 178.210 177.584 0.252 0.000 1.147 150 A CA -0.250 51.897 52.037 0.183 0.000 0.820 150 A CB 1.373 20.437 19.000 0.107 0.000 1.218 150 A HN 0.791 nan 8.150 nan 0.000 0.482 151 T N -0.837 113.807 114.554 0.149 0.000 2.770 151 T HA 0.241 4.519 4.350 -0.121 0.000 0.281 151 T C 1.265 175.976 174.700 0.018 0.000 0.981 151 T CA 0.252 62.377 62.100 0.042 0.000 0.955 151 T CB 0.623 69.491 68.868 0.000 0.000 1.060 151 T HN 0.754 nan 8.240 nan 0.000 0.531 152 Q N 0.329 120.117 119.800 -0.021 0.000 2.170 152 Q HA -0.139 4.129 4.340 -0.121 0.000 0.203 152 Q C 1.900 177.849 176.000 -0.086 0.000 0.976 152 Q CA 1.351 57.137 55.803 -0.029 0.000 0.858 152 Q CB -0.548 28.177 28.738 -0.023 0.000 0.907 152 Q HN 0.704 nan 8.270 nan 0.000 0.433 153 I N 1.652 122.147 120.570 -0.124 0.000 2.315 153 I HA -0.099 3.998 4.170 -0.121 0.000 0.248 153 I C 2.358 178.394 176.117 -0.135 0.000 1.117 153 I CA 1.439 62.611 61.300 -0.213 0.000 1.404 153 I CB -1.594 36.250 38.000 -0.259 0.000 1.071 153 I HN 0.351 nan 8.210 nan 0.000 0.419 154 G N 0.446 109.215 108.800 -0.052 0.000 2.679 154 G HA2 -0.143 3.744 3.960 -0.121 0.000 0.212 154 G HA3 -0.143 3.744 3.960 -0.121 0.000 0.212 154 G C 1.679 176.592 174.900 0.021 0.000 1.137 154 G CA 0.843 45.941 45.100 -0.004 0.000 0.787 154 G HN 0.529 nan 8.290 nan 0.000 0.534 155 S N 0.655 116.360 115.700 0.008 0.000 2.442 155 S HA -0.132 4.266 4.470 -0.121 0.000 0.236 155 S C 2.007 176.673 174.600 0.111 0.000 1.007 155 S CA 1.737 59.971 58.200 0.056 0.000 0.965 155 S CB -0.584 62.639 63.200 0.038 0.000 0.773 155 S HN 0.387 nan 8.310 nan 0.000 0.504 156 T N -2.180 112.373 114.554 -0.002 0.000 3.206 156 T HA 0.583 4.860 4.350 -0.121 0.000 0.253 156 T C 0.902 175.493 174.700 -0.182 0.000 1.042 156 T CA -0.007 62.021 62.100 -0.120 0.000 0.931 156 T CB 0.398 69.102 68.868 -0.274 0.000 1.029 156 T HN 0.438 nan 8.240 nan 0.000 0.564 157 G N -0.037 108.760 108.800 -0.006 0.000 3.410 157 G HA2 0.309 4.196 3.960 -0.121 0.000 0.189 157 G HA3 0.309 4.196 3.960 -0.121 0.000 0.189 157 G C 0.293 175.286 174.900 0.154 0.000 1.404 157 G CA -0.502 44.604 45.100 0.010 0.000 0.898 157 G HN 0.057 nan 8.290 nan 0.000 0.650 158 Y N 1.665 121.978 120.300 0.020 0.000 2.151 158 Y HA -0.134 4.341 4.550 -0.125 0.000 0.284 158 Y C 3.082 179.006 175.900 0.039 0.000 1.166 158 Y CA 1.489 59.605 58.100 0.025 0.000 1.163 158 Y CB -0.763 37.699 38.460 0.003 0.000 0.974 158 Y HN 0.278 nan 8.280 nan 0.000 0.511 159 A N -0.659 122.279 122.820 0.197 0.000 1.933 159 A HA -0.245 4.003 4.320 -0.121 0.000 0.218 159 A C 2.249 179.916 177.584 0.138 0.000 1.175 159 A CA 1.515 53.602 52.037 0.084 0.000 0.628 159 A CB -1.519 17.513 19.000 0.055 0.000 0.814 159 A HN 0.502 nan 8.150 nan 0.000 0.444 160 F N 1.390 121.358 119.950 0.031 0.000 2.095 160 F HA -0.191 4.289 4.527 -0.078 0.000 0.298 160 F C 2.551 178.375 175.800 0.039 0.000 1.104 160 F CA 2.018 60.030 58.000 0.020 0.000 1.232 160 F CB -0.323 38.675 39.000 -0.003 0.000 0.987 160 F HN 0.201 nan 8.300 nan 0.000 0.475 161 S N 0.118 116.024 115.700 0.344 0.000 2.399 161 S HA -0.107 4.291 4.470 -0.121 0.000 0.231 161 S C 2.070 176.740 174.600 0.117 0.000 1.022 161 S CA 0.917 59.258 58.200 0.235 0.000 0.983 161 S CB -0.683 62.664 63.200 0.246 0.000 0.803 161 S HN 0.498 nan 8.310 nan 0.000 0.480 162 A N 0.236 123.111 122.820 0.092 0.000 2.235 162 A HA 0.472 4.720 4.320 -0.121 0.000 0.208 162 A C 1.523 179.135 177.584 0.048 0.000 1.172 162 A CA 0.812 52.848 52.037 -0.003 0.000 0.786 162 A CB -0.610 18.311 19.000 -0.131 0.000 0.804 162 A HN 0.888 nan 8.150 nan 0.000 0.479 163 G N -2.049 106.765 108.800 0.024 0.000 2.135 163 G HA2 0.059 3.946 3.960 -0.121 0.000 0.183 163 G HA3 0.059 3.946 3.960 -0.121 0.000 0.183 163 G C 0.562 175.451 174.900 -0.019 0.000 1.004 163 G CA 0.068 45.178 45.100 0.017 0.000 0.677 163 G HN 1.246 nan 8.290 nan 0.000 0.512 164 G N 0.012 108.789 108.800 -0.039 0.000 2.562 164 G HA2 0.728 4.615 3.960 -0.121 0.000 0.275 164 G HA3 0.728 4.615 3.960 -0.121 0.000 0.275 164 G C -1.495 173.365 174.900 -0.066 0.000 1.196 164 G CA -0.560 44.526 45.100 -0.023 0.000 0.908 164 G HN 0.282 nan 8.290 nan 0.000 0.524 165 P HA 0.288 nan 4.420 nan 0.000 0.276 165 P C -0.500 176.823 177.300 0.039 0.000 1.244 165 P CA -0.431 62.662 63.100 -0.011 0.000 0.801 165 P CB 1.550 33.255 31.700 0.009 0.000 1.006 166 V N 2.447 122.394 119.914 0.056 0.000 2.432 166 V HA 0.139 4.187 4.120 -0.121 0.000 0.271 166 V C 0.505 176.619 176.094 0.033 0.000 1.046 166 V CA -0.257 62.086 62.300 0.071 0.000 0.945 166 V CB 1.120 32.989 31.823 0.077 0.000 0.992 166 V HN 0.254 nan 8.190 nan 0.000 0.471 167 V N 5.215 125.136 119.914 0.010 0.000 2.459 167 V HA 0.353 4.400 4.120 -0.121 0.000 0.295 167 V C 0.214 176.293 176.094 -0.024 0.000 1.029 167 V CA -0.924 61.388 62.300 0.020 0.000 0.874 167 V CB 1.851 33.693 31.823 0.032 0.000 0.985 167 V HN 1.055 nan 8.190 nan 0.000 0.438 168 E N 6.978 127.201 120.200 0.038 0.000 2.415 168 E HA 0.142 4.419 4.350 -0.121 0.000 0.262 168 E C -1.878 174.713 176.600 -0.014 0.000 1.038 168 E CA -1.157 55.271 56.400 0.046 0.000 0.921 168 E CB 0.570 30.476 29.700 0.342 0.000 0.950 168 E HN 0.416 nan 8.360 nan 0.000 0.438 169 P HA -0.154 nan 4.420 nan 0.000 0.226 169 P C 0.043 177.212 177.300 -0.218 0.000 1.153 169 P CA 1.249 64.141 63.100 -0.348 0.000 0.777 169 P CB -0.074 31.227 31.700 -0.665 0.000 0.794 170 Y N -1.148 119.280 120.300 0.212 0.000 2.468 170 Y HA 0.246 4.724 4.550 -0.120 0.000 0.268 170 Y C 1.015 176.981 175.900 0.109 0.000 1.177 170 Y CA -0.709 57.499 58.100 0.179 0.000 1.265 170 Y CB 0.204 38.740 38.460 0.127 0.000 1.103 170 Y HN -0.150 nan 8.280 nan 0.000 0.522 171 L N 1.710 123.045 121.223 0.187 0.000 2.272 171 L HA 0.313 4.580 4.340 -0.121 0.000 0.284 171 L C -0.204 176.712 176.870 0.077 0.000 1.045 171 L CA -0.684 54.230 54.840 0.124 0.000 0.842 171 L CB 0.493 42.621 42.059 0.116 0.000 1.224 171 L HN 0.020 nan 8.230 nan 0.000 0.430 172 E N 4.642 124.877 120.200 0.059 0.000 2.257 172 E HA 0.429 4.706 4.350 -0.121 0.000 0.278 172 E C -0.681 175.900 176.600 -0.032 0.000 1.049 172 E CA 0.005 56.409 56.400 0.007 0.000 0.876 172 E CB 0.469 30.167 29.700 -0.003 0.000 1.035 172 E HN 0.824 nan 8.360 nan 0.000 0.419 173 C N 1.466 120.718 119.300 -0.080 0.000 3.275 173 C HA 0.528 4.915 4.460 -0.121 0.000 0.340 173 C C -1.035 173.872 174.990 -0.139 0.000 1.366 173 C CA -1.293 57.679 59.018 -0.075 0.000 1.227 173 C CB 0.340 28.102 27.740 0.037 0.000 1.512 173 C HN 0.611 nan 8.230 nan 0.000 0.461 174 F N 0.926 120.920 119.950 0.074 0.000 2.422 174 F HA 0.734 5.187 4.527 -0.124 0.000 0.333 174 F C 0.162 176.015 175.800 0.088 0.000 1.095 174 F CA -0.627 57.421 58.000 0.079 0.000 1.038 174 F CB 1.428 40.481 39.000 0.089 0.000 1.156 174 F HN 0.353 nan 8.300 nan 0.000 0.483 175 I N 4.142 124.889 120.570 0.295 0.000 2.339 175 I HA 0.289 4.386 4.170 -0.121 0.000 0.290 175 I C -0.800 175.415 176.117 0.163 0.000 0.994 175 I CA -0.185 61.229 61.300 0.189 0.000 1.191 175 I CB 1.240 39.308 38.000 0.113 0.000 1.343 175 I HN 0.308 nan 8.210 nan 0.000 0.458 176 L N 7.621 128.950 121.223 0.177 0.000 2.298 176 L HA 0.679 4.947 4.340 -0.121 0.000 0.284 176 L C -0.569 176.271 176.870 -0.050 0.000 1.013 176 L CA -0.374 54.585 54.840 0.199 0.000 0.824 176 L CB 1.360 43.689 42.059 0.451 0.000 1.221 176 L HN 0.533 nan 8.230 nan 0.000 0.418 177 I N 5.462 125.668 120.570 -0.606 0.000 2.680 177 I HA 0.455 4.553 4.170 -0.121 0.000 0.291 177 I C -2.628 172.750 176.117 -1.233 0.000 1.244 177 I CA -1.716 59.181 61.300 -0.673 0.000 1.042 177 I CB 3.628 41.461 38.000 -0.279 0.000 1.277 177 I HN 0.320 nan 8.210 nan 0.000 0.423 178 P HA 0.346 nan 4.420 nan 0.000 0.277 178 P C -0.965 175.956 177.300 -0.632 0.000 1.240 178 P CA -0.160 62.502 63.100 -0.731 0.000 0.798 178 P CB 1.182 32.627 31.700 -0.426 0.000 0.979 179 I N 1.416 121.725 120.570 -0.435 0.000 2.315 179 I HA 0.357 4.454 4.170 -0.121 0.000 0.291 179 I C 0.693 176.657 176.117 -0.254 0.000 1.006 179 I CA -0.541 60.566 61.300 -0.322 0.000 1.265 179 I CB 0.503 38.356 38.000 -0.246 0.000 1.387 179 I HN 0.504 nan 8.210 nan 0.000 0.475 180 A N 6.475 129.143 122.820 -0.253 0.000 2.362 180 A HA -0.123 4.125 4.320 -0.121 0.000 0.290 180 A C -2.301 175.183 177.584 -0.167 0.000 1.441 180 A CA -0.484 51.453 52.037 -0.167 0.000 0.743 180 A CB -1.811 17.146 19.000 -0.071 0.000 1.125 180 A HN 0.499 nan 8.150 nan 0.000 0.378 181 P HA 0.325 nan 4.420 nan 0.000 0.276 181 P C -0.393 176.913 177.300 0.011 0.000 1.235 181 P CA -0.040 62.924 63.100 -0.228 0.000 0.772 181 P CB 0.498 31.860 31.700 -0.563 0.000 0.871 182 F N 5.445 125.361 119.950 -0.055 0.000 2.467 182 F HA 0.417 4.868 4.527 -0.125 0.000 0.349 182 F C 0.399 176.233 175.800 0.057 0.000 1.182 182 F CA -0.536 57.470 58.000 0.011 0.000 1.279 182 F CB -0.241 38.765 39.000 0.010 0.000 1.626 182 F HN 0.280 nan 8.300 nan 0.000 0.596 183 R N 3.097 123.556 120.500 -0.069 0.000 2.594 183 R HA 0.171 4.439 4.340 -0.121 0.000 0.265 183 R C -0.012 176.355 176.300 0.112 0.000 1.070 183 R CA -0.654 55.427 56.100 -0.031 0.000 0.909 183 R CB 0.738 31.084 30.300 0.078 0.000 1.243 183 R HN 0.332 nan 8.270 nan 0.000 0.455 184 F N 1.458 121.376 119.950 -0.053 0.000 2.126 184 F HA 0.158 4.632 4.527 -0.088 0.000 0.299 184 F C 0.708 176.538 175.800 0.050 0.000 1.096 184 F CA 2.048 60.042 58.000 -0.010 0.000 1.255 184 F CB 0.178 39.154 39.000 -0.041 0.000 0.997 184 F HN 0.493 nan 8.300 nan 0.000 0.479 185 G N -0.652 108.166 108.800 0.030 0.000 2.542 185 G HA2 0.488 4.375 3.960 -0.121 0.000 0.311 185 G HA3 0.488 4.375 3.960 -0.121 0.000 0.311 185 G C -1.832 173.155 174.900 0.145 0.000 1.298 185 G CA -0.319 44.737 45.100 -0.074 0.000 0.973 185 G HN 0.353 nan 8.290 nan 0.000 0.487 186 W N 0.926 122.169 121.300 -0.096 0.000 3.153 186 W HA 0.729 5.334 4.660 -0.090 0.000 0.316 186 W C -1.830 174.599 176.519 -0.150 0.000 1.255 186 W CA -1.173 56.120 57.345 -0.087 0.000 1.192 186 W CB 1.308 30.725 29.460 -0.072 0.000 1.400 186 W HN 0.313 nan 8.180 nan 0.000 0.568 187 K N 1.771 122.114 120.400 -0.095 0.000 2.469 187 K HA 0.491 4.738 4.320 -0.121 0.000 0.254 187 K C -2.666 173.733 176.600 -0.335 0.000 0.939 187 K CA -2.018 54.065 56.287 -0.341 0.000 0.812 187 K CB 2.517 34.854 32.500 -0.272 0.000 1.301 187 K HN 0.101 nan 8.250 nan 0.000 0.433 188 P HA 0.164 nan 4.420 nan 0.000 0.271 188 P C -1.012 176.149 177.300 -0.231 0.000 1.216 188 P CA 0.145 63.153 63.100 -0.153 0.000 0.776 188 P CB 0.162 31.847 31.700 -0.025 0.000 0.881 189 Y N 0.245 120.624 120.300 0.132 0.000 2.377 189 Y HA 0.484 4.972 4.550 -0.103 0.000 0.339 189 Y C 0.168 176.139 175.900 0.117 0.000 1.011 189 Y CA -1.261 56.910 58.100 0.117 0.000 1.093 189 Y CB 1.698 40.239 38.460 0.136 0.000 1.201 189 Y HN -0.008 nan 8.280 nan 0.000 0.455 190 V N 4.997 125.067 119.914 0.259 0.000 2.378 190 V HA 0.546 4.594 4.120 -0.121 0.000 0.288 190 V C -0.363 175.842 176.094 0.186 0.000 1.016 190 V CA -0.731 61.687 62.300 0.197 0.000 0.840 190 V CB 1.167 33.073 31.823 0.138 0.000 0.994 190 V HN 0.623 nan 8.190 nan 0.000 0.431 191 V N 1.799 121.840 119.914 0.211 0.000 3.074 191 V HA 0.774 4.822 4.120 -0.121 0.000 0.314 191 V C 0.167 176.374 176.094 0.189 0.000 1.117 191 V CA -0.776 61.637 62.300 0.188 0.000 1.014 191 V CB 2.058 33.996 31.823 0.192 0.000 1.057 191 V HN 0.734 nan 8.190 nan 0.000 0.438 192 S N 1.759 117.545 115.700 0.144 0.000 2.560 192 S HA 0.154 4.552 4.470 -0.121 0.000 0.284 192 S C 0.744 175.425 174.600 0.135 0.000 1.327 192 S CA -0.033 58.228 58.200 0.102 0.000 1.055 192 S CB 0.158 63.404 63.200 0.078 0.000 0.868 192 S HN 0.917 nan 8.310 nan 0.000 0.506 193 M N 2.958 122.535 119.600 -0.038 0.000 2.618 193 M HA 0.070 4.477 4.480 -0.121 0.000 0.240 193 M C 0.728 177.025 176.300 -0.005 0.000 1.123 193 M CA 0.458 55.599 55.300 -0.265 0.000 1.060 193 M CB -0.070 32.226 32.600 -0.507 0.000 1.535 193 M HN 0.653 nan 8.290 nan 0.000 0.507 194 E N 0.490 120.730 120.200 0.066 0.000 2.442 194 E HA 0.071 4.348 4.350 -0.121 0.000 0.195 194 E C 0.183 176.861 176.600 0.130 0.000 1.030 194 E CA 0.336 56.784 56.400 0.081 0.000 0.869 194 E CB 0.098 29.827 29.700 0.048 0.000 0.857 194 E HN 0.509 nan 8.360 nan 0.000 0.505 195 R N 1.188 121.803 120.500 0.193 0.000 2.531 195 R HA 0.265 4.533 4.340 -0.121 0.000 0.273 195 R C 0.492 176.897 176.300 0.176 0.000 1.070 195 R CA -0.333 55.863 56.100 0.161 0.000 1.112 195 R CB 0.997 31.383 30.300 0.144 0.000 1.049 195 R HN -0.153 nan 8.270 nan 0.000 0.508 196 K N 2.673 123.118 120.400 0.075 0.000 2.201 196 K HA 0.218 4.465 4.320 -0.121 0.000 0.278 196 K C -0.611 175.955 176.600 -0.057 0.000 1.027 196 K CA -0.419 55.882 56.287 0.023 0.000 0.909 196 K CB 0.657 33.164 32.500 0.013 0.000 1.062 196 K HN 0.337 nan 8.250 nan 0.000 0.465 197 I N 3.768 124.248 120.570 -0.150 0.000 2.377 197 I HA 0.303 4.400 4.170 -0.121 0.000 0.293 197 I C -0.122 175.905 176.117 -0.151 0.000 0.987 197 I CA -0.465 60.708 61.300 -0.211 0.000 1.185 197 I CB 1.520 39.263 38.000 -0.429 0.000 1.341 197 I HN 0.731 nan 8.210 nan 0.000 0.455 198 E N 4.881 125.006 120.200 -0.124 0.000 2.210 198 E HA 0.583 4.860 4.350 -0.121 0.000 0.266 198 E C -1.327 175.202 176.600 -0.118 0.000 0.883 198 E CA -0.681 55.657 56.400 -0.104 0.000 0.761 198 E CB 3.296 32.953 29.700 -0.073 0.000 1.156 198 E HN 0.237 nan 8.360 nan 0.000 0.412 199 V N 3.970 123.821 119.914 -0.104 0.000 2.540 199 V HA 0.444 4.491 4.120 -0.121 0.000 0.302 199 V C -0.549 175.546 176.094 0.002 0.000 1.035 199 V CA -0.761 61.482 62.300 -0.094 0.000 0.873 199 V CB 1.385 33.164 31.823 -0.073 0.000 0.992 199 V HN 0.506 nan 8.190 nan 0.000 0.428 200 I N 3.932 124.506 120.570 0.006 0.000 2.418 200 I HA 0.879 4.977 4.170 -0.121 0.000 0.287 200 I C 0.090 176.244 176.117 0.062 0.000 1.008 200 I CA -0.200 61.139 61.300 0.065 0.000 1.104 200 I CB 1.897 39.903 38.000 0.011 0.000 1.264 200 I HN 0.782 nan 8.210 nan 0.000 0.438 201 A N 4.497 127.375 122.820 0.096 0.000 2.594 201 A HA 0.819 5.066 4.320 -0.121 0.000 0.296 201 A C -1.308 176.167 177.584 -0.182 0.000 1.061 201 A CA -0.799 51.217 52.037 -0.034 0.000 0.689 201 A CB 1.446 20.433 19.000 -0.021 0.000 1.280 201 A HN 0.442 nan 8.150 nan 0.000 0.406 202 E N 1.200 121.300 120.200 -0.166 0.000 2.227 202 E HA 0.487 4.764 4.350 -0.121 0.000 0.268 202 E C -0.589 175.874 176.600 -0.229 0.000 0.990 202 E CA -0.735 55.548 56.400 -0.195 0.000 0.856 202 E CB 0.943 30.580 29.700 -0.105 0.000 1.159 202 E HN 0.614 nan 8.360 nan 0.000 0.401 203 K N -0.681 119.580 120.400 -0.231 0.000 3.096 203 K HA -0.183 4.065 4.320 -0.121 0.000 0.266 203 K C -0.453 176.019 176.600 -0.214 0.000 1.043 203 K CA 0.752 56.929 56.287 -0.182 0.000 0.758 203 K CB -1.525 30.909 32.500 -0.111 0.000 1.260 203 K HN 0.584 nan 8.250 nan 0.000 0.481 204 A N 0.723 123.316 122.820 -0.378 0.000 2.387 204 A HA 0.909 5.157 4.320 -0.121 0.000 0.303 204 A C -0.092 177.355 177.584 -0.227 0.000 1.145 204 A CA -0.913 50.916 52.037 -0.345 0.000 0.801 204 A CB 1.015 19.698 19.000 -0.528 0.000 1.342 204 A HN 0.404 nan 8.150 nan 0.000 0.440 205 I N -1.905 118.670 120.570 0.008 0.000 2.689 205 I HA 0.810 4.908 4.170 -0.121 0.000 0.299 205 I C -0.989 175.323 176.117 0.326 0.000 1.059 205 I CA -1.110 60.292 61.300 0.171 0.000 1.055 205 I CB 1.900 39.959 38.000 0.099 0.000 1.243 205 I HN 0.434 nan 8.210 nan 0.000 0.425 206 V N 6.219 126.336 119.914 0.340 0.000 2.459 206 V HA 0.675 4.722 4.120 -0.121 0.000 0.295 206 V C -0.661 175.503 176.094 0.115 0.000 1.029 206 V CA -0.344 62.074 62.300 0.196 0.000 0.874 206 V CB 1.883 33.703 31.823 -0.006 0.000 0.985 206 V HN 0.639 nan 8.190 nan 0.000 0.438 207 V N 6.133 126.108 119.914 0.102 0.000 2.588 207 V HA 0.785 4.833 4.120 -0.121 0.000 0.304 207 V C 0.204 176.346 176.094 0.080 0.000 1.042 207 V CA -0.417 61.937 62.300 0.091 0.000 0.877 207 V CB 1.610 33.502 31.823 0.115 0.000 0.996 207 V HN 1.083 nan 8.190 nan 0.000 0.425 208 A N 2.504 125.360 122.820 0.061 0.000 2.249 208 A HA 0.668 4.916 4.320 -0.121 0.000 0.314 208 A C 0.358 177.976 177.584 0.058 0.000 1.290 208 A CA -0.274 51.797 52.037 0.058 0.000 0.893 208 A CB 0.057 19.082 19.000 0.041 0.000 1.165 208 A HN 0.953 nan 8.150 nan 0.000 0.530 209 D N 1.676 122.118 120.400 0.070 0.000 2.882 209 D HA -0.210 4.358 4.640 -0.121 0.000 0.229 209 D C 1.144 177.467 176.300 0.038 0.000 1.167 209 D CA 2.770 56.804 54.000 0.057 0.000 0.759 209 D CB -1.299 39.526 40.800 0.042 0.000 1.088 209 D HN 1.904 nan 8.370 nan 0.000 0.425 210 G N -1.063 107.767 108.800 0.050 0.000 2.153 210 G HA2 -0.393 3.495 3.960 -0.121 0.000 0.252 210 G HA3 -0.393 3.495 3.960 -0.121 0.000 0.252 210 G C 0.930 175.835 174.900 0.009 0.000 0.994 210 G CA 1.003 46.114 45.100 0.018 0.000 0.698 210 G HN 0.415 nan 8.290 nan 0.000 0.521 211 Q N -0.959 118.852 119.800 0.019 0.000 2.532 211 Q HA 0.274 4.542 4.340 -0.121 0.000 0.247 211 Q C 1.035 177.044 176.000 0.015 0.000 0.872 211 Q CA 0.901 56.710 55.803 0.010 0.000 0.963 211 Q CB 0.653 29.395 28.738 0.007 0.000 1.159 211 Q HN 0.573 nan 8.270 nan 0.000 0.598 212 K N 1.052 121.466 120.400 0.023 0.000 2.378 212 K HA 0.501 4.748 4.320 -0.121 0.000 0.252 212 K C -1.196 175.425 176.600 0.035 0.000 0.931 212 K CA -0.250 56.051 56.287 0.023 0.000 0.794 212 K CB 1.684 34.194 32.500 0.016 0.000 1.181 212 K HN 0.124 nan 8.250 nan 0.000 0.425 213 S N 1.060 116.783 115.700 0.037 0.000 2.564 213 S HA 0.685 5.082 4.470 -0.121 0.000 0.274 213 S C -1.529 173.105 174.600 0.056 0.000 1.124 213 S CA -0.808 57.424 58.200 0.054 0.000 0.869 213 S CB 1.972 65.209 63.200 0.061 0.000 1.105 213 S HN 0.366 nan 8.310 nan 0.000 0.472 214 V N 0.966 120.929 119.914 0.081 0.000 3.012 214 V HA 0.479 4.526 4.120 -0.121 0.000 0.307 214 V C -1.637 174.546 176.094 0.148 0.000 1.166 214 V CA -0.749 61.605 62.300 0.090 0.000 0.974 214 V CB 2.131 33.998 31.823 0.074 0.000 1.040 214 V HN 1.080 nan 8.190 nan 0.000 0.428 215 D N 4.565 125.036 120.400 0.118 0.000 2.372 215 D HA 0.457 5.025 4.640 -0.121 0.000 0.243 215 D C -0.527 175.900 176.300 0.213 0.000 1.121 215 D CA 0.784 54.853 54.000 0.115 0.000 0.898 215 D CB 1.091 41.917 40.800 0.043 0.000 1.202 215 D HN 0.541 nan 8.370 nan 0.000 0.428 216 F N -1.212 118.741 119.950 0.005 0.000 2.668 216 F HA 0.552 5.005 4.527 -0.123 0.000 0.309 216 F C -1.846 173.954 175.800 -0.001 0.000 1.117 216 F CA -1.127 56.874 58.000 0.002 0.000 0.951 216 F CB 1.469 40.471 39.000 0.003 0.000 1.323 216 F HN 0.006 nan 8.300 nan 0.000 0.451 217 D N 0.963 121.322 120.400 -0.069 0.000 2.879 217 D HA 0.682 5.250 4.640 -0.121 0.000 0.236 217 D C 0.214 176.580 176.300 0.109 0.000 1.171 217 D CA 0.475 54.382 54.000 -0.156 0.000 0.868 217 D CB 1.931 42.674 40.800 -0.095 0.000 1.598 217 D HN 1.151 nan 8.370 nan 0.000 0.497 218 G N 1.489 110.348 108.800 0.099 0.000 2.501 218 G HA2 -0.153 3.735 3.960 -0.121 0.000 0.213 218 G HA3 -0.153 3.735 3.960 -0.121 0.000 0.213 218 G C -0.945 174.101 174.900 0.243 0.000 1.158 218 G CA -0.814 44.372 45.100 0.143 0.000 1.079 218 G HN 0.520 nan 8.290 nan 0.000 0.586 219 E N 0.546 120.838 120.200 0.154 0.000 2.175 219 E HA 0.580 4.857 4.350 -0.121 0.000 0.278 219 E C 0.084 176.681 176.600 -0.005 0.000 0.969 219 E CA -0.380 56.067 56.400 0.079 0.000 0.796 219 E CB 1.516 31.231 29.700 0.025 0.000 1.104 219 E HN 0.692 nan 8.360 nan 0.000 0.395 220 I N -0.902 119.603 120.570 -0.110 0.000 2.603 220 I HA 0.561 4.658 4.170 -0.121 0.000 0.300 220 I C -0.417 175.614 176.117 -0.143 0.000 1.017 220 I CA -0.704 60.462 61.300 -0.223 0.000 1.098 220 I CB 2.254 39.957 38.000 -0.494 0.000 1.279 220 I HN 0.158 nan 8.210 nan 0.000 0.437 221 T N 6.153 120.637 114.554 -0.116 0.000 2.823 221 T HA 0.668 4.946 4.350 -0.121 0.000 0.279 221 T C -0.319 174.333 174.700 -0.079 0.000 0.998 221 T CA -0.286 61.764 62.100 -0.084 0.000 0.994 221 T CB 1.333 70.171 68.868 -0.050 0.000 0.960 221 T HN 0.418 nan 8.240 nan 0.000 0.448 222 I N 3.551 124.070 120.570 -0.084 0.000 2.466 222 I HA 0.469 4.566 4.170 -0.121 0.000 0.289 222 I C -0.083 176.033 176.117 -0.001 0.000 1.026 222 I CA -0.672 60.594 61.300 -0.056 0.000 1.078 222 I CB 1.617 39.548 38.000 -0.115 0.000 1.249 222 I HN 0.702 nan 8.210 nan 0.000 0.429 223 E N 5.346 125.614 120.200 0.113 0.000 2.413 223 E HA 0.368 4.646 4.350 -0.121 0.000 0.277 223 E C -1.281 175.463 176.600 0.240 0.000 0.958 223 E CA -1.248 55.279 56.400 0.211 0.000 0.779 223 E CB 2.022 31.794 29.700 0.121 0.000 1.278 223 E HN 0.360 nan 8.360 nan 0.000 0.456 224 K N 1.428 121.971 120.400 0.237 0.000 2.484 224 K HA 0.053 4.300 4.320 -0.121 0.000 0.280 224 K C -0.082 176.571 176.600 0.088 0.000 1.013 224 K CA 0.182 56.541 56.287 0.119 0.000 1.029 224 K CB 0.526 33.050 32.500 0.039 0.000 0.902 224 K HN 0.615 nan 8.250 nan 0.000 0.481 225 S N 2.750 118.503 115.700 0.087 0.000 2.730 225 S HA 0.185 4.583 4.470 -0.121 0.000 0.284 225 S C 0.330 174.941 174.600 0.018 0.000 1.153 225 S CA -0.614 57.641 58.200 0.092 0.000 0.995 225 S CB 1.391 64.691 63.200 0.166 0.000 1.058 225 S HN 0.689 nan 8.310 nan 0.000 0.552 226 E N -0.515 119.649 120.200 -0.059 0.000 2.465 226 E HA 0.281 4.558 4.350 -0.121 0.000 0.191 226 E C -1.100 175.146 176.600 -0.590 0.000 1.053 226 E CA 0.122 56.319 56.400 -0.338 0.000 0.869 226 E CB -0.081 29.327 29.700 -0.488 0.000 0.977 226 E HN 0.578 nan 8.360 nan 0.000 0.483 227 F N 1.831 121.784 119.950 0.005 0.000 2.453 227 F HA 0.302 4.756 4.527 -0.121 0.000 0.358 227 F C -2.137 173.662 175.800 -0.002 0.000 1.129 227 F CA -2.711 55.287 58.000 -0.003 0.000 1.200 227 F CB 1.048 40.046 39.000 -0.003 0.000 1.431 227 F HN -0.137 nan 8.300 nan 0.000 0.503 228 P HA 0.187 nan 4.420 nan 0.000 0.274 228 P C -0.459 176.876 177.300 0.058 0.000 1.246 228 P CA -0.313 62.832 63.100 0.074 0.000 0.795 228 P CB 1.077 32.790 31.700 0.022 0.000 1.006 229 A N 1.504 124.365 122.820 0.069 0.000 2.409 229 A HA 0.417 4.664 4.320 -0.121 0.000 0.262 229 A C -0.130 177.370 177.584 -0.141 0.000 1.113 229 A CA -0.282 51.725 52.037 -0.050 0.000 0.790 229 A CB -0.194 18.848 19.000 0.071 0.000 1.046 229 A HN 0.341 nan 8.150 nan 0.000 0.496 230 V N 3.171 122.855 119.914 -0.382 0.000 2.409 230 V HA 0.548 4.595 4.120 -0.121 0.000 0.291 230 V C -0.764 174.986 176.094 -0.575 0.000 1.020 230 V CA -0.152 61.955 62.300 -0.321 0.000 0.848 230 V CB 0.681 32.376 31.823 -0.212 0.000 0.990 230 V HN 0.737 nan 8.190 nan 0.000 0.430 231 F N 2.625 122.597 119.950 0.035 0.000 2.579 231 F HA 0.639 5.094 4.527 -0.120 0.000 0.324 231 F C 0.071 175.864 175.800 -0.011 0.000 1.058 231 F CA -0.892 57.164 58.000 0.094 0.000 0.944 231 F CB 1.501 40.691 39.000 0.316 0.000 1.245 231 F HN 0.289 nan 8.300 nan 0.000 0.477 232 F N 1.426 121.556 119.950 0.300 0.000 2.553 232 F HA 0.112 4.566 4.527 -0.121 0.000 0.356 232 F C 0.849 176.871 175.800 0.370 0.000 1.142 232 F CA -0.210 57.888 58.000 0.162 0.000 1.322 232 F CB 0.477 39.483 39.000 0.010 0.000 1.126 232 F HN 0.291 nan 8.300 nan 0.000 0.599 233 K N 2.685 123.330 120.400 0.409 0.000 2.447 233 K HA -0.064 4.183 4.320 -0.121 0.000 0.281 233 K C -0.435 176.371 176.600 0.342 0.000 1.031 233 K CA -0.165 56.314 56.287 0.320 0.000 1.019 233 K CB 0.183 32.806 32.500 0.206 0.000 0.918 233 K HN 0.532 nan 8.250 nan 0.000 0.476 234 N N 4.087 122.944 118.700 0.263 0.000 2.546 234 N HA 0.025 4.693 4.740 -0.121 0.000 0.238 234 N C 0.163 175.764 175.510 0.152 0.000 0.984 234 N CA -0.087 53.051 53.050 0.145 0.000 0.935 234 N CB 1.213 39.641 38.487 -0.098 0.000 1.122 234 N HN 0.655 nan 8.380 nan 0.000 0.510 235 E N 1.894 122.176 120.200 0.137 0.000 2.265 235 E HA -0.090 4.188 4.350 -0.121 0.000 0.196 235 E C 0.133 176.806 176.600 0.121 0.000 0.996 235 E CA 0.960 57.429 56.400 0.116 0.000 0.832 235 E CB 0.367 30.121 29.700 0.091 0.000 0.756 235 E HN 0.534 nan 8.360 nan 0.000 0.491 236 K N -0.120 120.343 120.400 0.104 0.000 2.437 236 K HA 0.120 4.367 4.320 -0.121 0.000 0.205 236 K C 1.458 178.114 176.600 0.093 0.000 1.026 236 K CA -0.262 56.085 56.287 0.100 0.000 1.153 236 K CB 0.476 33.012 32.500 0.060 0.000 0.863 236 K HN -0.042 nan 8.250 nan 0.000 0.502 237 R N 0.620 121.195 120.500 0.124 0.000 2.073 237 R HA -0.149 4.119 4.340 -0.121 0.000 0.234 237 R C 1.885 178.238 176.300 0.089 0.000 1.134 237 R CA 1.538 57.676 56.100 0.062 0.000 0.952 237 R CB -0.183 30.184 30.300 0.112 0.000 0.850 237 R HN 0.209 nan 8.270 nan 0.000 0.433 238 F N 1.564 121.595 119.950 0.135 0.000 2.113 238 F HA -0.156 4.299 4.527 -0.119 0.000 0.297 238 F C 2.632 178.506 175.800 0.123 0.000 1.103 238 F CA 1.647 59.724 58.000 0.128 0.000 1.248 238 F CB -0.280 38.869 39.000 0.249 0.000 0.999 238 F HN -0.086 nan 8.300 nan 0.000 0.475 239 R N 0.571 121.238 120.500 0.278 0.000 2.096 239 R HA -0.182 4.086 4.340 -0.121 0.000 0.235 239 R C 1.585 177.936 176.300 0.085 0.000 1.127 239 R CA 1.881 58.108 56.100 0.211 0.000 0.968 239 R CB -0.676 29.749 30.300 0.208 0.000 0.861 239 R HN 0.293 nan 8.270 nan 0.000 0.440 240 N N 1.128 119.827 118.700 -0.001 0.000 2.409 240 N HA -0.118 4.549 4.740 -0.121 0.000 0.179 240 N C 1.609 177.025 175.510 -0.157 0.000 1.032 240 N CA 0.431 53.447 53.050 -0.057 0.000 0.898 240 N CB -0.257 38.184 38.487 -0.077 0.000 0.971 240 N HN 0.172 nan 8.380 nan 0.000 0.441 241 L N 0.155 121.186 121.223 -0.319 0.000 2.013 241 L HA -0.126 4.142 4.340 -0.121 0.000 0.212 241 L C 1.596 178.170 176.870 -0.494 0.000 1.073 241 L CA 1.697 56.217 54.840 -0.534 0.000 0.753 241 L CB -0.665 40.856 42.059 -0.897 0.000 0.890 241 L HN -0.007 nan 8.230 nan 0.000 0.432 242 F N -0.447 119.386 119.950 -0.196 0.000 2.146 242 F HA 0.012 4.463 4.527 -0.126 0.000 0.298 242 F C 2.461 178.206 175.800 -0.092 0.000 1.096 242 F CA 1.156 59.073 58.000 -0.139 0.000 1.275 242 F CB -1.386 37.526 39.000 -0.146 0.000 1.008 242 F HN 0.170 nan 8.300 nan 0.000 0.480 243 G N 0.044 108.889 108.800 0.075 0.000 2.402 243 G HA2 -0.196 3.692 3.960 -0.121 0.000 0.216 243 G HA3 -0.196 3.692 3.960 -0.121 0.000 0.216 243 G C 1.692 176.574 174.900 -0.031 0.000 1.162 243 G CA 0.557 45.671 45.100 0.023 0.000 0.777 243 G HN 0.231 nan 8.290 nan 0.000 0.539 244 K N -0.112 120.238 120.400 -0.084 0.000 2.057 244 K HA -0.015 4.233 4.320 -0.121 0.000 0.207 244 K C 2.590 179.105 176.600 -0.143 0.000 1.049 244 K CA 1.010 57.222 56.287 -0.125 0.000 0.931 244 K CB -0.358 32.037 32.500 -0.174 0.000 0.714 244 K HN 0.180 nan 8.250 nan 0.000 0.440 245 V N 1.431 121.255 119.914 -0.150 0.000 2.332 245 V HA -0.259 3.789 4.120 -0.121 0.000 0.248 245 V C 2.180 178.255 176.094 -0.033 0.000 1.055 245 V CA 1.684 63.901 62.300 -0.139 0.000 1.038 245 V CB -0.416 31.367 31.823 -0.067 0.000 0.651 245 V HN 0.293 nan 8.190 nan 0.000 0.450 246 R N -0.436 120.071 120.500 0.012 0.000 2.237 246 R HA -0.066 4.201 4.340 -0.121 0.000 0.219 246 R C 2.157 178.464 176.300 0.012 0.000 1.080 246 R CA 1.287 57.411 56.100 0.040 0.000 0.995 246 R CB -0.203 30.123 30.300 0.043 0.000 0.875 246 R HN 0.422 nan 8.270 nan 0.000 0.462 247 S N 0.335 116.018 115.700 -0.027 0.000 2.575 247 S HA 0.171 4.569 4.470 -0.121 0.000 0.215 247 S C 0.668 175.233 174.600 -0.059 0.000 0.966 247 S CA -0.133 58.044 58.200 -0.038 0.000 0.911 247 S CB 0.196 63.366 63.200 -0.050 0.000 0.780 247 S HN 0.147 nan 8.310 nan 0.000 0.514 248 I N 2.590 123.106 120.570 -0.089 0.000 2.683 248 I HA 0.347 4.444 4.170 -0.121 0.000 0.286 248 I C 1.007 177.098 176.117 -0.043 0.000 1.175 248 I CA 0.375 61.596 61.300 -0.131 0.000 1.429 248 I CB 0.220 38.032 38.000 -0.313 0.000 1.371 248 I HN 0.316 nan 8.210 nan 0.000 0.569 249 G N 0.000 108.772 108.800 -0.047 0.000 5.446 249 G HA2 0.000 3.888 3.960 -0.121 0.000 0.244 249 G HA3 0.000 3.888 3.960 -0.121 0.000 0.244 249 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925