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 1wmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEDDKQLI QHVWEKVLEH QEDFGAEALE RMFIVYPSTK TYFPHFDLHH DATA SEQUENCE DSEQIRHHGK KVVGALGDAV KHIDNLSATL SELSNLHAYN LRVDPVNFKL DATA SEQUENCE LSHCFQVVLG AHLGREYTPQ VQVAYDKFLA AVSAVLAEKY R 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 2.021 123.235 121.223 -0.015 0.000 2.410 2 L HA 0.322 4.662 4.340 0.000 0.000 0.273 2 L C 0.934 177.786 176.870 -0.030 0.000 1.144 2 L CA -0.066 54.761 54.840 -0.022 0.000 0.863 2 L CB 0.825 42.870 42.059 -0.023 0.000 1.140 2 L HN 0.865 nan 8.230 nan 0.000 0.463 3 T N -1.163 113.372 114.554 -0.033 0.000 2.824 3 T HA 0.169 4.519 4.350 0.000 0.000 0.277 3 T C 1.002 175.676 174.700 -0.042 0.000 0.975 3 T CA -0.851 61.230 62.100 -0.032 0.000 0.966 3 T CB 1.315 70.166 68.868 -0.027 0.000 1.054 3 T HN 0.474 nan 8.240 nan 0.000 0.533 4 E N 0.522 120.699 120.200 -0.038 0.000 2.153 4 E HA -0.099 4.251 4.350 0.000 0.000 0.194 4 E C 1.680 178.254 176.600 -0.044 0.000 0.988 4 E CA 1.144 57.519 56.400 -0.042 0.000 0.811 4 E CB -0.404 29.276 29.700 -0.034 0.000 0.746 4 E HN 0.673 nan 8.360 nan 0.000 0.466 5 D N 0.948 121.324 120.400 -0.038 0.000 2.117 5 D HA -0.123 4.517 4.640 0.000 0.000 0.198 5 D C 1.480 177.751 176.300 -0.047 0.000 0.982 5 D CA 0.899 54.877 54.000 -0.038 0.000 0.828 5 D CB -0.184 40.597 40.800 -0.031 0.000 0.967 5 D HN 0.094 nan 8.370 nan 0.000 0.464 6 D N 0.539 120.907 120.400 -0.055 0.000 2.104 6 D HA -0.132 4.509 4.640 0.000 0.000 0.194 6 D C 1.917 178.146 176.300 -0.119 0.000 0.994 6 D CA 0.935 54.889 54.000 -0.077 0.000 0.830 6 D CB -0.097 40.660 40.800 -0.071 0.000 0.959 6 D HN 0.255 nan 8.370 nan 0.000 0.452 7 K N 0.433 120.764 120.400 -0.115 0.000 2.057 7 K HA -0.133 4.187 4.320 0.000 0.000 0.207 7 K C 2.299 178.832 176.600 -0.112 0.000 1.049 7 K CA 0.950 57.149 56.287 -0.147 0.000 0.931 7 K CB -0.093 32.336 32.500 -0.118 0.000 0.714 7 K HN 0.242 nan 8.250 nan 0.000 0.440 8 Q N 0.646 120.408 119.800 -0.064 0.000 2.079 8 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 8 Q C 2.216 178.225 176.000 0.016 0.000 0.974 8 Q CA 1.068 56.858 55.803 -0.022 0.000 0.840 8 Q CB -0.106 28.620 28.738 -0.020 0.000 0.898 8 Q HN 0.294 nan 8.270 nan 0.000 0.430 9 L N 0.249 121.469 121.223 -0.004 0.000 2.083 9 L HA -0.193 4.147 4.340 0.000 0.000 0.209 9 L C 2.299 179.236 176.870 0.113 0.000 1.083 9 L CA 0.934 55.805 54.840 0.051 0.000 0.752 9 L CB -0.368 41.702 42.059 0.019 0.000 0.899 9 L HN 0.246 nan 8.230 nan 0.000 0.433 10 I N -0.515 120.019 120.570 -0.060 0.000 2.142 10 I HA -0.310 3.860 4.170 0.000 0.000 0.240 10 I C 2.723 178.881 176.117 0.068 0.000 1.078 10 I CA 1.168 62.348 61.300 -0.199 0.000 1.343 10 I CB -0.193 37.432 38.000 -0.625 0.000 1.046 10 I HN 0.290 nan 8.210 nan 0.000 0.405 11 Q N 0.559 120.368 119.800 0.014 0.000 2.096 11 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 11 Q C 2.095 178.207 176.000 0.187 0.000 0.982 11 Q CA 2.059 57.919 55.803 0.095 0.000 0.850 11 Q CB -0.471 28.282 28.738 0.026 0.000 0.901 11 Q HN 0.574 nan 8.270 nan 0.000 0.422 12 H N -1.157 117.973 119.070 0.100 0.000 2.352 12 H HA -0.072 4.484 4.556 0.000 0.000 0.299 12 H C 1.662 177.071 175.328 0.135 0.000 1.097 12 H CA 2.038 58.145 56.048 0.098 0.000 1.311 12 H CB -0.055 29.755 29.762 0.079 0.000 1.377 12 H HN 0.161 nan 8.280 nan 0.000 0.504 13 V N -0.155 119.926 119.914 0.278 0.000 2.453 13 V HA -0.204 3.916 4.120 0.000 0.000 0.247 13 V C 2.274 178.459 176.094 0.151 0.000 1.048 13 V CA 1.535 63.977 62.300 0.236 0.000 1.049 13 V CB -0.614 31.470 31.823 0.435 0.000 0.672 13 V HN 0.640 nan 8.190 nan 0.000 0.457 14 W N 1.902 123.244 121.300 0.070 0.000 2.363 14 W HA -0.188 4.472 4.660 0.000 0.000 0.296 14 W C 2.411 178.865 176.519 -0.107 0.000 1.212 14 W CA 1.934 59.276 57.345 -0.005 0.000 1.260 14 W CB 0.076 29.539 29.460 0.004 0.000 1.131 14 W HN 0.577 nan 8.180 nan 0.000 0.530 15 E N 0.283 120.451 120.200 -0.053 0.000 2.265 15 E HA -0.209 4.141 4.350 0.000 0.000 0.196 15 E C 1.745 178.178 176.600 -0.278 0.000 0.996 15 E CA 1.030 57.336 56.400 -0.157 0.000 0.832 15 E CB -0.477 29.170 29.700 -0.088 0.000 0.756 15 E HN 0.265 nan 8.360 nan 0.000 0.491 16 K N 0.858 121.076 120.400 -0.303 0.000 2.076 16 K HA -0.020 4.300 4.320 0.000 0.000 0.204 16 K C 2.272 178.550 176.600 -0.536 0.000 1.051 16 K CA 1.103 57.216 56.287 -0.291 0.000 0.949 16 K CB 0.024 32.423 32.500 -0.169 0.000 0.726 16 K HN -0.001 nan 8.250 nan 0.000 0.443 17 V N 2.370 121.737 119.914 -0.913 0.000 2.332 17 V HA -0.234 3.886 4.120 0.000 0.000 0.248 17 V C 2.219 177.708 176.094 -1.009 0.000 1.055 17 V CA 1.595 62.983 62.300 -1.519 0.000 1.038 17 V CB -0.523 30.276 31.823 -1.707 0.000 0.651 17 V HN 0.286 nan 8.190 nan 0.000 0.450 18 L N -0.282 120.432 121.223 -0.849 0.000 2.353 18 L HA -0.176 4.164 4.340 0.000 0.000 0.220 18 L C 2.427 179.078 176.870 -0.364 0.000 1.133 18 L CA 1.300 55.836 54.840 -0.507 0.000 0.798 18 L CB -0.561 41.292 42.059 -0.344 0.000 0.922 18 L HN 0.450 nan 8.230 nan 0.000 0.445 19 E N -0.894 119.044 120.200 -0.437 0.000 2.285 19 E HA -0.080 4.270 4.350 0.000 0.000 0.194 19 E C 0.049 176.200 176.600 -0.748 0.000 0.997 19 E CA 0.594 56.665 56.400 -0.548 0.000 0.845 19 E CB 0.232 29.565 29.700 -0.612 0.000 0.782 19 E HN 0.635 nan 8.360 nan 0.000 0.491 20 H N -0.740 118.283 119.070 -0.079 0.000 2.825 20 H HA 0.173 4.729 4.556 0.000 0.000 0.226 20 H C 0.437 175.824 175.328 0.099 0.000 1.414 20 H CA -0.236 55.850 56.048 0.062 0.000 1.198 20 H CB 0.420 30.298 29.762 0.194 0.000 2.013 20 H HN -0.016 nan 8.280 nan 0.000 0.530 21 Q N 0.650 120.468 119.800 0.029 0.000 2.077 21 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 21 Q C 1.441 177.521 176.000 0.134 0.000 0.989 21 Q CA 1.703 57.521 55.803 0.026 0.000 0.853 21 Q CB 0.205 28.940 28.738 -0.006 0.000 0.907 21 Q HN 0.648 nan 8.270 nan 0.000 0.418 22 E N 0.410 120.689 120.200 0.131 0.000 2.031 22 E HA -0.195 4.155 4.350 0.000 0.000 0.193 22 E C 1.762 178.440 176.600 0.129 0.000 0.994 22 E CA 1.233 57.712 56.400 0.133 0.000 0.800 22 E CB 0.046 29.819 29.700 0.122 0.000 0.752 22 E HN 0.344 nan 8.360 nan 0.000 0.447 23 D N 0.075 120.553 120.400 0.130 0.000 2.092 23 D HA -0.176 4.464 4.640 0.000 0.000 0.193 23 D C 1.858 178.160 176.300 0.003 0.000 0.994 23 D CA 1.101 55.125 54.000 0.039 0.000 0.828 23 D CB -0.474 40.306 40.800 -0.035 0.000 0.963 23 D HN 0.106 nan 8.370 nan 0.000 0.450 24 F N 1.409 121.310 119.950 -0.082 0.000 2.069 24 F HA -0.086 4.441 4.527 0.000 0.000 0.298 24 F C 2.705 178.512 175.800 0.012 0.000 1.113 24 F CA 1.569 59.492 58.000 -0.128 0.000 1.214 24 F CB -1.005 37.880 39.000 -0.193 0.000 0.978 24 F HN 0.009 nan 8.300 nan 0.000 0.474 25 G N -0.599 108.374 108.800 0.288 0.000 2.446 25 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 25 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 25 G C 1.874 176.862 174.900 0.147 0.000 1.168 25 G CA 1.019 46.260 45.100 0.235 0.000 0.771 25 G HN 0.494 nan 8.290 nan 0.000 0.551 26 A N 0.438 123.327 122.820 0.115 0.000 1.933 26 A HA -0.035 4.285 4.320 0.000 0.000 0.218 26 A C 2.166 179.789 177.584 0.064 0.000 1.175 26 A CA 2.043 54.134 52.037 0.090 0.000 0.628 26 A CB -0.432 18.607 19.000 0.065 0.000 0.814 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 E N -0.254 119.969 120.200 0.039 0.000 2.072 27 E HA -0.091 4.259 4.350 0.000 0.000 0.191 27 E C 2.169 178.768 176.600 -0.002 0.000 0.985 27 E CA 0.879 57.284 56.400 0.009 0.000 0.801 27 E CB -0.221 29.450 29.700 -0.049 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.452 28 A N 1.046 123.886 122.820 0.033 0.000 1.877 28 A HA -0.155 4.165 4.320 0.000 0.000 0.216 28 A C 2.185 179.747 177.584 -0.037 0.000 1.186 28 A CA 1.087 53.160 52.037 0.060 0.000 0.620 28 A CB -0.660 18.503 19.000 0.272 0.000 0.822 28 A HN 0.284 nan 8.150 nan 0.000 0.443 29 L N -0.801 120.365 121.223 -0.094 0.000 2.046 29 L HA -0.201 4.139 4.340 0.000 0.000 0.208 29 L C 2.637 179.169 176.870 -0.564 0.000 1.077 29 L CA 1.658 56.252 54.840 -0.410 0.000 0.747 29 L CB -0.569 41.331 42.059 -0.266 0.000 0.896 29 L HN 0.474 nan 8.230 nan 0.000 0.432 30 E N -0.229 119.894 120.200 -0.128 0.000 2.106 30 E HA -0.197 4.153 4.350 0.000 0.000 0.192 30 E C 2.349 178.958 176.600 0.015 0.000 0.984 30 E CA 0.800 57.236 56.400 0.060 0.000 0.806 30 E CB 0.024 29.816 29.700 0.154 0.000 0.750 30 E HN 0.401 nan 8.360 nan 0.000 0.458 31 R N 0.274 120.755 120.500 -0.032 0.000 2.092 31 R HA -0.076 4.264 4.340 0.000 0.000 0.231 31 R C 2.408 178.712 176.300 0.006 0.000 1.119 31 R CA 1.237 57.326 56.100 -0.018 0.000 0.970 31 R CB -0.219 30.067 30.300 -0.024 0.000 0.864 31 R HN 0.208 nan 8.270 nan 0.000 0.440 32 M N 0.022 119.601 119.600 -0.036 0.000 2.086 32 M HA -0.162 4.318 4.480 0.000 0.000 0.261 32 M C 1.315 177.692 176.300 0.129 0.000 1.067 32 M CA 1.774 57.119 55.300 0.076 0.000 1.116 32 M CB -0.016 32.517 32.600 -0.112 0.000 1.348 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.544 120.551 119.950 0.096 0.000 2.171 33 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 33 F C 2.122 177.944 175.800 0.035 0.000 1.090 33 F CA 1.167 59.205 58.000 0.063 0.000 1.293 33 F CB -0.942 38.063 39.000 0.010 0.000 1.013 33 F HN 0.173 nan 8.300 nan 0.000 0.486 34 I N -1.139 119.538 120.570 0.179 0.000 2.400 34 I HA -0.167 4.003 4.170 0.000 0.000 0.248 34 I C 2.144 178.243 176.117 -0.031 0.000 1.109 34 I CA 0.653 61.991 61.300 0.064 0.000 1.425 34 I CB -0.391 37.626 38.000 0.029 0.000 1.094 34 I HN -0.133 nan 8.210 nan 0.000 0.425 35 V N -0.432 119.407 119.914 -0.126 0.000 2.488 35 V HA -0.182 3.938 4.120 0.000 0.000 0.246 35 V C 0.291 176.043 176.094 -0.570 0.000 1.046 35 V CA 1.321 63.375 62.300 -0.409 0.000 1.053 35 V CB -0.573 30.878 31.823 -0.621 0.000 0.679 35 V HN 0.328 nan 8.190 nan 0.000 0.458 36 Y N 0.452 120.809 120.300 0.095 0.000 2.638 36 Y HA 0.372 4.922 4.550 -0.000 0.000 0.367 36 Y C -1.466 174.518 175.900 0.141 0.000 1.001 36 Y CA -2.927 55.234 58.100 0.102 0.000 1.133 36 Y CB 0.190 38.709 38.460 0.098 0.000 1.199 36 Y HN 0.135 nan 8.280 nan 0.000 0.642 37 P HA -0.282 nan 4.420 nan 0.000 0.218 37 P C 1.833 179.248 177.300 0.192 0.000 1.146 37 P CA 1.717 64.922 63.100 0.175 0.000 0.820 37 P CB 0.476 32.233 31.700 0.094 0.000 0.778 38 S N -0.172 115.646 115.700 0.197 0.000 2.400 38 S HA -0.137 4.333 4.470 0.000 0.000 0.232 38 S C 1.953 176.708 174.600 0.257 0.000 1.025 38 S CA 2.172 60.478 58.200 0.176 0.000 0.993 38 S CB -1.344 61.949 63.200 0.154 0.000 0.808 38 S HN 0.435 nan 8.310 nan 0.000 0.478 39 T N -0.757 114.010 114.554 0.354 0.000 3.007 39 T HA 0.035 4.385 4.350 0.000 0.000 0.270 39 T C 1.556 176.626 174.700 0.618 0.000 1.107 39 T CA 0.896 63.300 62.100 0.507 0.000 1.118 39 T CB -0.427 68.701 68.868 0.432 0.000 0.889 39 T HN 0.456 nan 8.240 nan 0.000 0.506 40 K N 1.326 121.969 120.400 0.404 0.000 2.280 40 K HA -0.064 4.256 4.320 0.000 0.000 0.202 40 K C 2.548 179.241 176.600 0.155 0.000 1.047 40 K CA 1.594 57.970 56.287 0.147 0.000 0.942 40 K CB -0.467 32.008 32.500 -0.041 0.000 0.739 40 K HN 0.688 nan 8.250 nan 0.000 0.457 41 T N -2.055 112.583 114.554 0.140 0.000 3.098 41 T HA -0.117 4.233 4.350 0.000 0.000 0.266 41 T C 1.444 176.099 174.700 -0.076 0.000 1.145 41 T CA 0.723 62.821 62.100 -0.003 0.000 1.092 41 T CB -0.275 68.537 68.868 -0.093 0.000 0.908 41 T HN 0.179 nan 8.240 nan 0.000 0.526 42 Y N 0.047 120.368 120.300 0.035 0.000 2.523 42 Y HA 0.379 4.929 4.550 0.000 0.000 0.279 42 Y C 0.510 176.147 175.900 -0.440 0.000 1.139 42 Y CA -0.373 57.615 58.100 -0.187 0.000 1.296 42 Y CB 0.179 38.496 38.460 -0.239 0.000 1.045 42 Y HN 0.263 nan 8.280 nan 0.000 0.538 43 F N 0.338 120.273 119.950 -0.026 0.000 2.831 43 F HA 0.327 4.854 4.527 0.000 0.000 0.355 43 F C -1.689 174.004 175.800 -0.178 0.000 1.341 43 F CA -2.353 55.459 58.000 -0.314 0.000 1.201 43 F CB 0.381 38.981 39.000 -0.666 0.000 1.058 43 F HN -0.102 nan 8.300 nan 0.000 0.514 44 P HA -0.207 nan 4.420 nan 0.000 0.220 44 P C 1.264 178.685 177.300 0.201 0.000 1.148 44 P CA 1.649 64.826 63.100 0.129 0.000 0.803 44 P CB -0.130 31.624 31.700 0.089 0.000 0.782 45 H N -2.640 116.501 119.070 0.119 0.000 2.555 45 H HA 0.138 4.694 4.556 0.000 0.000 0.269 45 H C 0.181 175.734 175.328 0.373 0.000 0.988 45 H CA -0.312 55.856 56.048 0.200 0.000 1.178 45 H CB -0.948 28.926 29.762 0.186 0.000 1.373 45 H HN 0.030 nan 8.280 nan 0.000 0.588 46 F N 2.335 122.144 119.950 -0.235 0.000 2.399 46 F HA 0.208 4.735 4.527 0.000 0.000 0.334 46 F C 0.570 176.312 175.800 -0.097 0.000 1.097 46 F CA -1.733 56.160 58.000 -0.180 0.000 1.076 46 F CB 1.200 40.075 39.000 -0.207 0.000 1.162 46 F HN -0.003 nan 8.300 nan 0.000 0.495 47 D N 3.489 123.924 120.400 0.059 0.000 2.325 47 D HA 0.138 4.778 4.640 0.000 0.000 0.251 47 D C 0.168 176.491 176.300 0.039 0.000 1.196 47 D CA 0.091 54.130 54.000 0.065 0.000 0.866 47 D CB 0.627 41.463 40.800 0.060 0.000 1.101 47 D HN 0.520 nan 8.370 nan 0.000 0.476 48 L N 3.664 124.857 121.223 -0.050 0.000 2.728 48 L HA 0.162 4.502 4.340 0.000 0.000 0.235 48 L C 0.313 177.117 176.870 -0.110 0.000 1.197 48 L CA -0.410 54.355 54.840 -0.125 0.000 0.992 48 L CB -0.450 41.430 42.059 -0.299 0.000 1.263 48 L HN 0.353 nan 8.230 nan 0.000 0.484 49 H N -1.560 117.515 119.070 0.008 0.000 2.615 49 H HA 0.085 4.641 4.556 0.000 0.000 0.363 49 H C 0.243 175.613 175.328 0.070 0.000 1.148 49 H CA -0.287 55.785 56.048 0.040 0.000 1.401 49 H CB 0.444 30.218 29.762 0.020 0.000 1.461 49 H HN 0.053 nan 8.280 nan 0.000 0.588 50 H N 2.372 121.522 119.070 0.133 0.000 3.140 50 H HA -0.111 4.445 4.556 0.000 0.000 0.316 50 H C 0.230 175.596 175.328 0.063 0.000 0.986 50 H CA 0.800 56.897 56.048 0.082 0.000 1.397 50 H CB -0.079 29.717 29.762 0.058 0.000 1.377 50 H HN 0.683 nan 8.280 nan 0.000 0.585 51 D N 1.995 122.103 120.400 -0.487 0.000 2.911 51 D HA -0.237 4.403 4.640 0.000 0.000 0.227 51 D C -0.242 175.945 176.300 -0.188 0.000 1.164 51 D CA 1.181 54.936 54.000 -0.407 0.000 0.782 51 D CB -1.207 39.239 40.800 -0.589 0.000 1.094 51 D HN 0.692 nan 8.370 nan 0.000 0.425 52 S N -0.684 114.958 115.700 -0.097 0.000 2.576 52 S HA 0.045 4.515 4.470 0.000 0.000 0.272 52 S C 1.434 175.936 174.600 -0.164 0.000 1.352 52 S CA 0.321 58.466 58.200 -0.092 0.000 1.021 52 S CB 1.952 65.127 63.200 -0.041 0.000 0.887 52 S HN 0.309 nan 8.310 nan 0.000 0.542 53 E N 1.193 121.260 120.200 -0.221 0.000 2.085 53 E HA -0.263 4.087 4.350 0.000 0.000 0.194 53 E C 2.026 178.354 176.600 -0.453 0.000 0.994 53 E CA 1.597 57.766 56.400 -0.385 0.000 0.801 53 E CB -0.257 29.224 29.700 -0.365 0.000 0.743 53 E HN 0.859 nan 8.360 nan 0.000 0.453 54 Q N 0.066 119.631 119.800 -0.391 0.000 2.124 54 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 54 Q C 2.307 178.114 176.000 -0.323 0.000 0.977 54 Q CA 1.413 56.873 55.803 -0.572 0.000 0.850 54 Q CB -0.014 28.065 28.738 -1.098 0.000 0.901 54 Q HN 0.427 nan 8.270 nan 0.000 0.429 55 I N 0.164 120.673 120.570 -0.101 0.000 2.252 55 I HA -0.262 3.908 4.170 0.000 0.000 0.245 55 I C 2.291 178.502 176.117 0.155 0.000 1.102 55 I CA 1.087 62.487 61.300 0.167 0.000 1.385 55 I CB -0.175 37.922 38.000 0.162 0.000 1.064 55 I HN 0.156 nan 8.210 nan 0.000 0.414 56 R N -0.206 120.317 120.500 0.037 0.000 2.066 56 R HA -0.138 4.202 4.340 0.000 0.000 0.232 56 R C 2.246 178.668 176.300 0.203 0.000 1.131 56 R CA 1.410 57.555 56.100 0.075 0.000 0.955 56 R CB -0.592 29.705 30.300 -0.004 0.000 0.851 56 R HN 0.535 nan 8.270 nan 0.000 0.432 57 H N -1.521 117.593 119.070 0.073 0.000 2.389 57 H HA -0.140 4.417 4.556 0.000 0.000 0.299 57 H C 2.138 177.577 175.328 0.185 0.000 1.081 57 H CA 1.206 57.313 56.048 0.098 0.000 1.345 57 H CB 0.017 29.816 29.762 0.062 0.000 1.393 57 H HN 0.273 nan 8.280 nan 0.000 0.520 58 H N 0.301 119.548 119.070 0.295 0.000 2.395 58 H HA -0.035 4.521 4.556 0.000 0.000 0.299 58 H C 2.408 177.903 175.328 0.278 0.000 1.070 58 H CA 1.291 57.550 56.048 0.351 0.000 1.356 58 H CB -0.477 29.629 29.762 0.573 0.000 1.401 58 H HN 0.351 nan 8.280 nan 0.000 0.524 59 G N 0.985 109.888 108.800 0.171 0.000 2.440 59 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 59 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 59 G C 1.796 176.747 174.900 0.085 0.000 1.154 59 G CA 0.831 45.985 45.100 0.091 0.000 0.767 59 G HN 0.318 nan 8.290 nan 0.000 0.552 60 K N 0.811 121.282 120.400 0.119 0.000 2.057 60 K HA -0.072 4.248 4.320 0.000 0.000 0.207 60 K C 2.407 179.056 176.600 0.082 0.000 1.049 60 K CA 0.989 57.338 56.287 0.103 0.000 0.931 60 K CB -0.242 32.320 32.500 0.104 0.000 0.714 60 K HN 0.117 nan 8.250 nan 0.000 0.440 61 K N 0.645 121.090 120.400 0.074 0.000 2.057 61 K HA -0.070 4.250 4.320 0.000 0.000 0.207 61 K C 2.243 178.864 176.600 0.036 0.000 1.049 61 K CA 0.935 57.266 56.287 0.073 0.000 0.931 61 K CB -0.498 32.085 32.500 0.137 0.000 0.714 61 K HN 0.010 nan 8.250 nan 0.000 0.440 62 V N 1.242 121.122 119.914 -0.058 0.000 2.295 62 V HA -0.202 3.918 4.120 0.000 0.000 0.246 62 V C 2.520 178.647 176.094 0.054 0.000 1.049 62 V CA 1.434 63.711 62.300 -0.038 0.000 1.024 62 V CB -0.438 31.326 31.823 -0.097 0.000 0.648 62 V HN -0.020 nan 8.190 nan 0.000 0.447 63 V N 0.899 120.881 119.914 0.113 0.000 2.407 63 V HA -0.171 3.949 4.120 0.000 0.000 0.248 63 V C 2.608 178.871 176.094 0.282 0.000 1.055 63 V CA 2.087 64.524 62.300 0.228 0.000 1.049 63 V CB -1.338 30.588 31.823 0.173 0.000 0.662 63 V HN 0.623 nan 8.190 nan 0.000 0.455 64 G N -0.379 108.525 108.800 0.172 0.000 2.418 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 64 G C 1.758 176.750 174.900 0.152 0.000 1.158 64 G CA 1.005 46.203 45.100 0.164 0.000 0.771 64 G HN 0.601 nan 8.290 nan 0.000 0.545 65 A N 0.485 123.369 122.820 0.107 0.000 1.930 65 A HA 0.150 4.470 4.320 0.000 0.000 0.217 65 A C 2.412 180.021 177.584 0.042 0.000 1.175 65 A CA 1.097 53.169 52.037 0.058 0.000 0.627 65 A CB -0.359 18.660 19.000 0.032 0.000 0.815 65 A HN 0.348 nan 8.150 nan 0.000 0.443 66 L N -0.751 120.515 121.223 0.072 0.000 2.141 66 L HA -0.106 4.234 4.340 0.000 0.000 0.209 66 L C 2.773 179.595 176.870 -0.081 0.000 1.094 66 L CA 0.934 55.784 54.840 0.018 0.000 0.763 66 L CB -0.688 41.399 42.059 0.047 0.000 0.908 66 L HN 0.503 nan 8.230 nan 0.000 0.437 67 G N -0.429 108.472 108.800 0.169 0.000 2.408 67 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 67 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 67 G C 1.158 176.075 174.900 0.028 0.000 1.150 67 G CA 0.692 45.889 45.100 0.162 0.000 0.776 67 G HN 0.302 nan 8.290 nan 0.000 0.542 68 D N 1.089 121.537 120.400 0.078 0.000 2.144 68 D HA -0.024 4.616 4.640 0.000 0.000 0.200 68 D C 2.802 179.164 176.300 0.103 0.000 0.978 68 D CA 1.081 55.139 54.000 0.096 0.000 0.833 68 D CB -0.291 40.532 40.800 0.038 0.000 0.961 68 D HN 0.317 nan 8.370 nan 0.000 0.470 69 A N 0.857 123.701 122.820 0.040 0.000 1.902 69 A HA -0.126 4.194 4.320 0.000 0.000 0.217 69 A C 2.550 180.189 177.584 0.093 0.000 1.181 69 A CA 1.035 53.119 52.037 0.079 0.000 0.623 69 A CB -0.709 18.335 19.000 0.074 0.000 0.818 69 A HN 0.132 nan 8.150 nan 0.000 0.443 70 V N 0.449 120.284 119.914 -0.131 0.000 2.343 70 V HA -0.275 3.845 4.120 0.000 0.000 0.247 70 V C 2.507 178.471 176.094 -0.217 0.000 1.051 70 V CA 2.259 64.312 62.300 -0.411 0.000 1.036 70 V CB -0.630 30.702 31.823 -0.818 0.000 0.654 70 V HN 0.502 nan 8.190 nan 0.000 0.451 71 K N -0.193 120.142 120.400 -0.109 0.000 2.002 71 K HA -0.130 4.190 4.320 0.000 0.000 0.209 71 K C 1.139 177.590 176.600 -0.247 0.000 1.048 71 K CA 1.454 57.655 56.287 -0.144 0.000 0.930 71 K CB -0.280 32.180 32.500 -0.066 0.000 0.714 71 K HN 0.575 nan 8.250 nan 0.000 0.438 72 H N -0.023 119.015 119.070 -0.054 0.000 2.540 72 H HA 0.198 4.754 4.556 0.000 0.000 0.264 72 H C 0.856 176.162 175.328 -0.036 0.000 1.427 72 H CA -0.177 55.847 56.048 -0.040 0.000 1.103 72 H CB -0.193 29.549 29.762 -0.032 0.000 1.572 72 H HN 0.084 nan 8.280 nan 0.000 0.511 73 I N 0.129 120.712 120.570 0.023 0.000 2.567 73 I HA -0.219 3.951 4.170 0.000 0.000 0.257 73 I C 0.873 176.997 176.117 0.011 0.000 1.184 73 I CA 1.321 62.636 61.300 0.025 0.000 1.451 73 I CB 0.301 38.287 38.000 -0.024 0.000 1.089 73 I HN 0.412 nan 8.210 nan 0.000 0.441 74 D N -0.049 120.352 120.400 0.001 0.000 2.350 74 D HA -0.033 4.607 4.640 0.000 0.000 0.213 74 D C 0.464 176.768 176.300 0.006 0.000 1.031 74 D CA 0.511 54.508 54.000 -0.005 0.000 0.861 74 D CB -0.066 40.724 40.800 -0.016 0.000 0.926 74 D HN 0.263 nan 8.370 nan 0.000 0.520 75 N N 0.557 119.275 118.700 0.031 0.000 2.642 75 N HA 0.147 4.887 4.740 0.000 0.000 0.308 75 N C 1.007 176.524 175.510 0.011 0.000 1.914 75 N CA -0.057 53.009 53.050 0.027 0.000 0.893 75 N CB 0.224 38.746 38.487 0.059 0.000 1.322 75 N HN -0.104 nan 8.380 nan 0.000 0.490 76 L N -0.853 120.362 121.223 -0.013 0.000 1.976 76 L HA -0.156 4.184 4.340 0.000 0.000 0.209 76 L C 2.194 179.018 176.870 -0.076 0.000 1.071 76 L CA 1.405 56.215 54.840 -0.049 0.000 0.746 76 L CB -0.678 41.334 42.059 -0.078 0.000 0.890 76 L HN 0.405 nan 8.230 nan 0.000 0.432 77 S N -0.410 115.246 115.700 -0.073 0.000 2.368 77 S HA -0.294 4.177 4.470 0.000 0.000 0.226 77 S C 2.060 176.619 174.600 -0.069 0.000 1.044 77 S CA 1.700 59.853 58.200 -0.079 0.000 1.062 77 S CB -0.205 62.957 63.200 -0.063 0.000 0.931 77 S HN 0.469 nan 8.310 nan 0.000 0.440 78 A N 0.175 122.963 122.820 -0.053 0.000 1.902 78 A HA -0.048 4.272 4.320 0.000 0.000 0.217 78 A C 2.400 179.939 177.584 -0.074 0.000 1.181 78 A CA 2.224 54.231 52.037 -0.050 0.000 0.623 78 A CB -1.510 17.469 19.000 -0.034 0.000 0.818 78 A HN 0.614 nan 8.150 nan 0.000 0.443 79 T N 0.149 114.646 114.554 -0.095 0.000 2.833 79 T HA -0.008 4.342 4.350 0.000 0.000 0.269 79 T C 1.290 175.917 174.700 -0.121 0.000 1.054 79 T CA 1.314 63.324 62.100 -0.152 0.000 1.135 79 T CB -0.240 68.513 68.868 -0.190 0.000 0.869 79 T HN 0.345 nan 8.240 nan 0.000 0.466 80 L N 0.797 121.958 121.223 -0.104 0.000 2.769 80 L HA 0.307 4.647 4.340 0.000 0.000 0.240 80 L C 2.276 179.097 176.870 -0.083 0.000 1.163 80 L CA -0.155 54.625 54.840 -0.100 0.000 0.962 80 L CB -0.141 41.834 42.059 -0.139 0.000 1.258 80 L HN 0.171 nan 8.230 nan 0.000 0.513 81 S N 0.657 116.316 115.700 -0.068 0.000 2.359 81 S HA -0.214 4.256 4.470 0.000 0.000 0.223 81 S C 1.942 176.527 174.600 -0.025 0.000 1.039 81 S CA 1.697 59.867 58.200 -0.049 0.000 1.042 81 S CB 0.075 63.255 63.200 -0.033 0.000 0.915 81 S HN 0.439 nan 8.310 nan 0.000 0.439 82 E N 0.901 121.095 120.200 -0.010 0.000 2.085 82 E HA -0.100 4.250 4.350 0.000 0.000 0.194 82 E C 2.162 178.783 176.600 0.036 0.000 0.994 82 E CA 1.001 57.411 56.400 0.017 0.000 0.801 82 E CB -0.516 29.194 29.700 0.017 0.000 0.743 82 E HN 0.544 nan 8.360 nan 0.000 0.453 83 L N 1.182 122.427 121.223 0.036 0.000 2.156 83 L HA -0.124 4.216 4.340 0.000 0.000 0.208 83 L C 2.608 179.553 176.870 0.124 0.000 1.095 83 L CA 1.226 56.136 54.840 0.115 0.000 0.770 83 L CB -0.439 41.667 42.059 0.079 0.000 0.914 83 L HN 0.131 nan 8.230 nan 0.000 0.439 84 S N -0.653 115.027 115.700 -0.032 0.000 2.387 84 S HA -0.116 4.354 4.470 0.000 0.000 0.226 84 S C 1.729 176.224 174.600 -0.175 0.000 1.026 84 S CA 0.887 59.008 58.200 -0.131 0.000 0.972 84 S CB -0.376 62.710 63.200 -0.190 0.000 0.814 84 S HN 0.412 nan 8.310 nan 0.000 0.477 85 N N 1.668 120.310 118.700 -0.098 0.000 2.188 85 N HA 0.026 4.766 4.740 0.000 0.000 0.184 85 N C 1.686 177.184 175.510 -0.020 0.000 1.018 85 N CA 1.131 54.136 53.050 -0.075 0.000 0.858 85 N CB -0.640 37.944 38.487 0.162 0.000 0.989 85 N HN 0.376 nan 8.380 nan 0.000 0.426 86 L N 1.087 122.326 121.223 0.027 0.000 1.994 86 L HA -0.144 4.197 4.340 0.000 0.000 0.208 86 L C 1.859 178.684 176.870 -0.074 0.000 1.071 86 L CA 1.921 56.758 54.840 -0.006 0.000 0.745 86 L CB -0.723 41.322 42.059 -0.023 0.000 0.892 86 L HN 0.143 nan 8.230 nan 0.000 0.431 87 H N -0.935 118.121 119.070 -0.023 0.000 2.423 87 H HA 0.075 4.631 4.556 0.000 0.000 0.297 87 H C 2.011 177.323 175.328 -0.027 0.000 1.075 87 H CA 1.289 57.357 56.048 0.034 0.000 1.342 87 H CB -0.201 29.665 29.762 0.174 0.000 1.395 87 H HN 0.522 nan 8.280 nan 0.000 0.530 88 A N -0.094 122.619 122.820 -0.178 0.000 1.862 88 A HA -0.052 4.269 4.320 0.000 0.000 0.211 88 A C 1.586 179.066 177.584 -0.173 0.000 1.220 88 A CA 0.821 52.559 52.037 -0.497 0.000 0.616 88 A CB -0.571 17.746 19.000 -1.139 0.000 0.878 88 A HN 0.302 nan 8.150 nan 0.000 0.453 89 Y N 0.233 120.519 120.300 -0.023 0.000 2.243 89 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 89 Y C 2.475 178.388 175.900 0.021 0.000 1.124 89 Y CA 0.919 59.028 58.100 0.015 0.000 1.159 89 Y CB -0.561 37.895 38.460 -0.006 0.000 1.008 89 Y HN 0.398 nan 8.280 nan 0.000 0.527 90 N N 0.424 119.212 118.700 0.147 0.000 2.197 90 N HA -0.055 4.685 4.740 0.000 0.000 0.184 90 N C 1.528 177.057 175.510 0.032 0.000 1.030 90 N CA 1.044 54.133 53.050 0.064 0.000 0.851 90 N CB -0.149 38.347 38.487 0.016 0.000 1.003 90 N HN 0.308 nan 8.380 nan 0.000 0.430 91 L N 0.315 121.546 121.223 0.013 0.000 2.375 91 L HA 0.212 4.552 4.340 0.000 0.000 0.215 91 L C 0.310 177.272 176.870 0.154 0.000 1.108 91 L CA 0.016 54.876 54.840 0.032 0.000 0.830 91 L CB -0.035 41.984 42.059 -0.066 0.000 0.959 91 L HN 0.041 nan 8.230 nan 0.000 0.457 92 R N 0.365 120.978 120.500 0.188 0.000 3.333 92 R HA -0.130 4.210 4.340 0.000 0.000 0.256 92 R C -0.596 175.907 176.300 0.337 0.000 1.010 92 R CA 0.190 56.460 56.100 0.283 0.000 0.680 92 R CB -2.740 27.670 30.300 0.183 0.000 1.102 92 R HN 0.099 nan 8.270 nan 0.000 0.440 93 V N 1.439 121.537 119.914 0.307 0.000 2.521 93 V HA -0.007 4.113 4.120 0.000 0.000 0.286 93 V C 1.253 177.376 176.094 0.048 0.000 1.034 93 V CA -0.260 62.086 62.300 0.077 0.000 1.045 93 V CB 1.151 32.807 31.823 -0.279 0.000 0.974 93 V HN 0.161 nan 8.190 nan 0.000 0.480 94 D N 6.984 127.388 120.400 0.007 0.000 2.417 94 D HA 0.084 4.724 4.640 0.000 0.000 0.250 94 D C -1.470 174.730 176.300 -0.166 0.000 1.166 94 D CA -1.632 52.337 54.000 -0.053 0.000 0.881 94 D CB 1.856 42.666 40.800 0.015 0.000 1.164 94 D HN 0.240 nan 8.370 nan 0.000 0.467 95 P HA -0.174 nan 4.420 nan 0.000 0.217 95 P C 1.555 178.877 177.300 0.036 0.000 1.148 95 P CA 0.604 63.786 63.100 0.138 0.000 0.834 95 P CB 0.304 32.104 31.700 0.167 0.000 0.783 96 V N 0.124 120.016 119.914 -0.037 0.000 2.392 96 V HA -0.262 3.858 4.120 0.000 0.000 0.249 96 V C 2.016 178.045 176.094 -0.108 0.000 1.059 96 V CA 1.929 64.197 62.300 -0.052 0.000 1.051 96 V CB -1.172 30.619 31.823 -0.054 0.000 0.658 96 V HN 0.209 nan 8.190 nan 0.000 0.455 97 N N -0.298 118.281 118.700 -0.203 0.000 2.309 97 N HA -0.091 4.650 4.740 0.000 0.000 0.182 97 N C 1.603 176.977 175.510 -0.227 0.000 1.018 97 N CA 1.160 54.054 53.050 -0.259 0.000 0.876 97 N CB -0.336 37.937 38.487 -0.357 0.000 0.972 97 N HN 0.439 nan 8.380 nan 0.000 0.434 98 F N 1.783 121.694 119.950 -0.065 0.000 2.186 98 F HA -0.021 4.506 4.527 0.000 0.000 0.299 98 F C 2.188 177.954 175.800 -0.056 0.000 1.090 98 F CA 0.860 58.817 58.000 -0.072 0.000 1.307 98 F CB -0.272 38.679 39.000 -0.082 0.000 1.019 98 F HN -0.027 nan 8.300 nan 0.000 0.489 99 K N 0.101 120.570 120.400 0.114 0.000 2.097 99 K HA -0.093 4.227 4.320 0.000 0.000 0.205 99 K C 2.066 178.677 176.600 0.020 0.000 1.050 99 K CA 1.073 57.394 56.287 0.058 0.000 0.938 99 K CB -0.386 32.123 32.500 0.016 0.000 0.718 99 K HN 0.287 nan 8.250 nan 0.000 0.442 100 L N 0.550 121.720 121.223 -0.087 0.000 2.056 100 L HA -0.173 4.167 4.340 0.000 0.000 0.207 100 L C 2.417 179.296 176.870 0.016 0.000 1.078 100 L CA 0.575 55.297 54.840 -0.197 0.000 0.749 100 L CB -0.419 41.367 42.059 -0.455 0.000 0.901 100 L HN 0.159 nan 8.230 nan 0.000 0.433 101 L N -0.632 120.614 121.223 0.038 0.000 2.093 101 L HA -0.121 4.219 4.340 0.000 0.000 0.208 101 L C 2.579 179.545 176.870 0.160 0.000 1.085 101 L CA 1.625 56.521 54.840 0.092 0.000 0.755 101 L CB -0.485 41.620 42.059 0.076 0.000 0.904 101 L HN 0.054 nan 8.230 nan 0.000 0.435 102 S N -1.206 114.586 115.700 0.153 0.000 2.359 102 S HA -0.282 4.188 4.470 0.000 0.000 0.224 102 S C 1.955 176.712 174.600 0.261 0.000 1.035 102 S CA 1.531 59.846 58.200 0.191 0.000 1.018 102 S CB -0.596 62.688 63.200 0.140 0.000 0.876 102 S HN 0.764 nan 8.310 nan 0.000 0.448 103 H N 0.492 119.646 119.070 0.140 0.000 2.321 103 H HA -0.057 4.499 4.556 0.000 0.000 0.300 103 H C 2.145 177.570 175.328 0.162 0.000 1.087 103 H CA 1.789 57.925 56.048 0.146 0.000 1.319 103 H CB -0.762 29.064 29.762 0.107 0.000 1.379 103 H HN 0.367 nan 8.280 nan 0.000 0.501 104 C N -0.190 119.155 119.300 0.074 0.000 2.422 104 C HA -0.076 4.384 4.460 0.000 0.000 0.279 104 C C 2.640 177.642 174.990 0.020 0.000 1.305 104 C CA 0.873 59.895 59.018 0.006 0.000 1.757 104 C CB -1.555 26.253 27.740 0.114 0.000 1.962 104 C HN 0.632 nan 8.230 nan 0.000 0.499 105 F N 1.562 121.509 119.950 -0.005 0.000 2.146 105 F HA -0.162 4.365 4.527 0.000 0.000 0.298 105 F C 2.572 178.350 175.800 -0.037 0.000 1.096 105 F CA 1.631 59.647 58.000 0.028 0.000 1.275 105 F CB -0.514 38.552 39.000 0.111 0.000 1.008 105 F HN 0.300 nan 8.300 nan 0.000 0.480 106 Q N -0.580 119.253 119.800 0.055 0.000 2.170 106 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 106 Q C 2.338 178.137 176.000 -0.334 0.000 0.976 106 Q CA 1.691 57.436 55.803 -0.098 0.000 0.858 106 Q CB -0.404 28.404 28.738 0.118 0.000 0.907 106 Q HN 0.335 nan 8.270 nan 0.000 0.433 107 V N 0.194 119.930 119.914 -0.298 0.000 2.358 107 V HA -0.209 3.911 4.120 0.000 0.000 0.246 107 V C 2.256 178.176 176.094 -0.291 0.000 1.047 107 V CA 1.261 63.387 62.300 -0.290 0.000 1.035 107 V CB -0.363 31.302 31.823 -0.263 0.000 0.658 107 V HN 0.162 nan 8.190 nan 0.000 0.452 108 V N -0.347 119.393 119.914 -0.289 0.000 2.295 108 V HA -0.245 3.875 4.120 0.000 0.000 0.246 108 V C 2.374 178.323 176.094 -0.240 0.000 1.049 108 V CA 1.758 63.910 62.300 -0.247 0.000 1.024 108 V CB -0.573 31.070 31.823 -0.299 0.000 0.648 108 V HN 0.386 nan 8.190 nan 0.000 0.447 109 L N 1.002 121.953 121.223 -0.453 0.000 2.046 109 L HA -0.076 4.264 4.340 0.000 0.000 0.208 109 L C 2.601 179.139 176.870 -0.554 0.000 1.077 109 L CA 2.373 56.920 54.840 -0.488 0.000 0.747 109 L CB -1.667 39.944 42.059 -0.747 0.000 0.896 109 L HN 0.359 nan 8.230 nan 0.000 0.432 110 G N -1.201 107.144 108.800 -0.759 0.000 2.418 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 110 G C 1.704 176.466 174.900 -0.228 0.000 1.158 110 G CA 0.878 45.674 45.100 -0.508 0.000 0.771 110 G HN 0.505 nan 8.290 nan 0.000 0.545 111 A N -0.078 122.595 122.820 -0.245 0.000 1.933 111 A HA -0.065 4.255 4.320 0.000 0.000 0.218 111 A C 2.153 179.556 177.584 -0.302 0.000 1.175 111 A CA 1.610 53.490 52.037 -0.261 0.000 0.628 111 A CB -0.600 18.202 19.000 -0.329 0.000 0.814 111 A HN 0.491 nan 8.150 nan 0.000 0.444 112 H N -0.989 117.963 119.070 -0.197 0.000 2.482 112 H HA 0.157 4.713 4.556 0.000 0.000 0.286 112 H C 1.691 176.993 175.328 -0.043 0.000 1.017 112 H CA 1.253 57.218 56.048 -0.139 0.000 1.322 112 H CB 0.154 29.822 29.762 -0.158 0.000 1.426 112 H HN 0.420 nan 8.280 nan 0.000 0.546 113 L N -0.896 120.369 121.223 0.071 0.000 2.463 113 L HA 0.170 4.510 4.340 0.000 0.000 0.219 113 L C 1.773 178.696 176.870 0.088 0.000 1.088 113 L CA 0.405 55.311 54.840 0.110 0.000 0.849 113 L CB 0.053 42.220 42.059 0.180 0.000 1.012 113 L HN 0.290 nan 8.230 nan 0.000 0.468 114 G N 1.260 110.084 108.800 0.041 0.000 2.651 114 G HA2 -0.478 3.482 3.960 0.000 0.000 0.315 114 G HA3 -0.478 3.482 3.960 0.000 0.000 0.315 114 G C 1.005 175.958 174.900 0.088 0.000 1.258 114 G CA 0.937 46.060 45.100 0.038 0.000 1.002 114 G HN 0.328 nan 8.290 nan 0.000 0.551 115 R N 0.956 121.496 120.500 0.067 0.000 2.153 115 R HA -0.152 4.188 4.340 0.000 0.000 0.252 115 R C 2.467 178.822 176.300 0.092 0.000 1.158 115 R CA 2.427 58.569 56.100 0.069 0.000 0.975 115 R CB -0.401 29.928 30.300 0.048 0.000 0.871 115 R HN 0.764 nan 8.270 nan 0.000 0.450 116 E N -0.979 119.290 120.200 0.116 0.000 2.418 116 E HA -0.167 4.183 4.350 0.000 0.000 0.197 116 E C -0.262 176.448 176.600 0.183 0.000 1.026 116 E CA 0.171 56.652 56.400 0.136 0.000 0.862 116 E CB 0.085 29.880 29.700 0.158 0.000 0.799 116 E HN 0.302 nan 8.360 nan 0.000 0.518 117 Y N 2.793 123.130 120.300 0.060 0.000 2.636 117 Y HA 0.019 4.569 4.550 0.000 0.000 0.334 117 Y C 0.379 176.317 175.900 0.064 0.000 1.286 117 Y CA -0.672 57.468 58.100 0.066 0.000 1.688 117 Y CB -0.535 37.950 38.460 0.041 0.000 1.662 117 Y HN -0.123 nan 8.280 nan 0.000 0.465 118 T N 1.404 115.912 114.554 -0.078 0.000 2.788 118 T HA 0.196 4.546 4.350 0.000 0.000 0.287 118 T C -1.624 172.986 174.700 -0.151 0.000 1.007 118 T CA -1.632 60.425 62.100 -0.072 0.000 1.005 118 T CB 1.189 70.034 68.868 -0.039 0.000 1.012 118 T HN 0.225 nan 8.240 nan 0.000 0.530 119 P HA -0.064 nan 4.420 nan 0.000 0.216 119 P C 1.597 178.851 177.300 -0.076 0.000 1.150 119 P CA 1.019 64.082 63.100 -0.062 0.000 0.837 119 P CB 0.004 31.694 31.700 -0.018 0.000 0.786 120 Q N -0.983 118.777 119.800 -0.066 0.000 2.119 120 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 120 Q C 2.084 178.047 176.000 -0.063 0.000 0.972 120 Q CA 1.229 57.002 55.803 -0.050 0.000 0.847 120 Q CB -1.180 27.537 28.738 -0.036 0.000 0.903 120 Q HN 0.096 nan 8.270 nan 0.000 0.433 121 V N 0.495 120.339 119.914 -0.117 0.000 2.427 121 V HA -0.267 3.853 4.120 0.000 0.000 0.248 121 V C 2.286 178.285 176.094 -0.158 0.000 1.051 121 V CA 1.921 64.161 62.300 -0.099 0.000 1.048 121 V CB -0.548 31.188 31.823 -0.145 0.000 0.666 121 V HN 0.428 nan 8.190 nan 0.000 0.456 122 Q N -0.133 119.425 119.800 -0.402 0.000 2.084 122 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 122 Q C 2.286 178.321 176.000 0.058 0.000 0.978 122 Q CA 2.152 57.823 55.803 -0.221 0.000 0.844 122 Q CB -0.118 28.529 28.738 -0.152 0.000 0.898 122 Q HN 0.482 nan 8.270 nan 0.000 0.426 123 V N 1.083 121.007 119.914 0.018 0.000 2.287 123 V HA -0.320 3.800 4.120 0.000 0.000 0.248 123 V C 2.400 178.533 176.094 0.065 0.000 1.053 123 V CA 1.910 64.238 62.300 0.047 0.000 1.027 123 V CB -1.118 30.715 31.823 0.016 0.000 0.646 123 V HN 0.560 nan 8.190 nan 0.000 0.447 124 A N -1.224 121.619 122.820 0.039 0.000 1.883 124 A HA -0.266 4.054 4.320 0.000 0.000 0.217 124 A C 2.080 179.668 177.584 0.008 0.000 1.186 124 A CA 2.176 54.205 52.037 -0.012 0.000 0.624 124 A CB -0.845 18.110 19.000 -0.074 0.000 0.822 124 A HN 0.576 nan 8.150 nan 0.000 0.444 125 Y N -0.386 120.012 120.300 0.164 0.000 2.293 125 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 125 Y C 2.261 178.326 175.900 0.275 0.000 1.137 125 Y CA 1.554 59.834 58.100 0.300 0.000 1.202 125 Y CB -0.353 38.352 38.460 0.408 0.000 0.990 125 Y HN 0.541 nan 8.280 nan 0.000 0.537 126 D N -0.147 120.445 120.400 0.321 0.000 2.097 126 D HA -0.167 4.473 4.640 0.000 0.000 0.195 126 D C 1.907 178.291 176.300 0.140 0.000 0.989 126 D CA 1.545 55.679 54.000 0.223 0.000 0.827 126 D CB 0.053 40.955 40.800 0.170 0.000 0.966 126 D HN 0.143 nan 8.370 nan 0.000 0.456 127 K N -0.783 119.683 120.400 0.111 0.000 2.026 127 K HA -0.140 4.180 4.320 0.000 0.000 0.208 127 K C 2.077 178.711 176.600 0.057 0.000 1.048 127 K CA 1.095 57.419 56.287 0.061 0.000 0.929 127 K CB -0.389 32.137 32.500 0.043 0.000 0.713 127 K HN 0.201 nan 8.250 nan 0.000 0.439 128 F N 1.972 121.883 119.950 -0.066 0.000 2.075 128 F HA -0.163 4.364 4.527 0.000 0.000 0.297 128 F C 1.780 177.536 175.800 -0.073 0.000 1.113 128 F CA 1.390 59.321 58.000 -0.115 0.000 1.218 128 F CB -0.393 38.473 39.000 -0.223 0.000 0.984 128 F HN -0.114 nan 8.300 nan 0.000 0.472 129 L N -0.053 121.060 121.223 -0.183 0.000 2.131 129 L HA -0.163 4.177 4.340 0.000 0.000 0.210 129 L C 2.741 179.475 176.870 -0.227 0.000 1.092 129 L CA 1.062 55.739 54.840 -0.273 0.000 0.759 129 L CB -1.161 40.931 42.059 0.055 0.000 0.903 129 L HN 0.286 nan 8.230 nan 0.000 0.435 130 A N -0.040 122.711 122.820 -0.115 0.000 1.930 130 A HA -0.079 4.241 4.320 0.000 0.000 0.217 130 A C 2.534 180.023 177.584 -0.159 0.000 1.175 130 A CA 1.484 53.466 52.037 -0.093 0.000 0.627 130 A CB -0.525 18.457 19.000 -0.028 0.000 0.815 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 A N -0.502 122.201 122.820 -0.195 0.000 1.898 131 A HA 0.031 4.351 4.320 0.000 0.000 0.216 131 A C 2.205 179.613 177.584 -0.293 0.000 1.181 131 A CA 1.675 53.591 52.037 -0.203 0.000 0.620 131 A CB -0.899 18.004 19.000 -0.161 0.000 0.819 131 A HN 0.353 nan 8.150 nan 0.000 0.442 132 V N 0.015 119.662 119.914 -0.446 0.000 2.343 132 V HA -0.227 3.893 4.120 0.000 0.000 0.247 132 V C 2.796 178.613 176.094 -0.461 0.000 1.051 132 V CA 2.351 64.359 62.300 -0.487 0.000 1.036 132 V CB -0.811 30.615 31.823 -0.662 0.000 0.654 132 V HN 0.557 nan 8.190 nan 0.000 0.451 133 S N 0.185 115.631 115.700 -0.422 0.000 2.368 133 S HA -0.171 4.299 4.470 0.000 0.000 0.225 133 S C 2.228 176.555 174.600 -0.455 0.000 1.030 133 S CA 1.395 59.299 58.200 -0.494 0.000 0.999 133 S CB -0.503 62.564 63.200 -0.221 0.000 0.844 133 S HN 0.658 nan 8.310 nan 0.000 0.459 134 A N 1.071 123.727 122.820 -0.275 0.000 1.902 134 A HA -0.058 4.262 4.320 0.000 0.000 0.217 134 A C 2.329 179.775 177.584 -0.231 0.000 1.181 134 A CA 1.536 53.459 52.037 -0.191 0.000 0.623 134 A CB -0.849 18.074 19.000 -0.129 0.000 0.818 134 A HN 0.353 nan 8.150 nan 0.000 0.443 135 V N 0.058 119.808 119.914 -0.274 0.000 2.358 135 V HA -0.206 3.914 4.120 0.000 0.000 0.246 135 V C 2.422 178.316 176.094 -0.333 0.000 1.047 135 V CA 1.736 63.882 62.300 -0.258 0.000 1.035 135 V CB -0.688 30.994 31.823 -0.235 0.000 0.658 135 V HN 0.572 nan 8.190 nan 0.000 0.452 136 L N -0.036 120.882 121.223 -0.508 0.000 2.456 136 L HA -0.045 4.295 4.340 0.000 0.000 0.224 136 L C 2.040 178.591 176.870 -0.531 0.000 1.148 136 L CA 1.161 55.624 54.840 -0.627 0.000 0.825 136 L CB -0.426 40.981 42.059 -1.085 0.000 0.937 136 L HN 0.383 nan 8.230 nan 0.000 0.450 137 A N -0.480 122.092 122.820 -0.413 0.000 2.469 137 A HA 0.062 4.383 4.320 0.000 0.000 0.245 137 A C 1.815 179.321 177.584 -0.129 0.000 1.221 137 A CA -0.179 51.777 52.037 -0.135 0.000 0.946 137 A CB -0.059 19.056 19.000 0.192 0.000 1.049 137 A HN 0.473 nan 8.150 nan 0.000 0.529 138 E N 0.377 120.467 120.200 -0.184 0.000 2.338 138 E HA -0.134 4.216 4.350 0.000 0.000 0.197 138 E C 0.816 177.339 176.600 -0.129 0.000 1.007 138 E CA 0.710 57.041 56.400 -0.116 0.000 0.849 138 E CB -0.142 29.490 29.700 -0.113 0.000 0.774 138 E HN 0.184 nan 8.360 nan 0.000 0.506 139 K N 0.162 120.393 120.400 -0.283 0.000 2.525 139 K HA -0.039 4.281 4.320 0.000 0.000 0.192 139 K C 0.606 177.086 176.600 -0.200 0.000 1.029 139 K CA 0.507 56.611 56.287 -0.305 0.000 1.029 139 K CB -0.049 32.063 32.500 -0.646 0.000 0.814 139 K HN 0.344 nan 8.250 nan 0.000 0.503 140 Y N 0.941 121.209 120.300 -0.053 0.000 2.500 140 Y HA 0.053 4.603 4.550 0.000 0.000 0.270 140 Y C 1.131 177.040 175.900 0.015 0.000 1.134 140 Y CA -0.180 57.918 58.100 -0.002 0.000 1.293 140 Y CB 0.189 38.656 38.460 0.012 0.000 1.063 140 Y HN 0.066 nan 8.280 nan 0.000 0.534 141 R N 0.000 120.584 120.500 0.139 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.153 56.100 0.089 0.000 0.921 141 R CB 0.000 30.340 30.300 0.067 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535