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 2wgb_1_A DATA FIRST_RESID 8 DATA SEQUENCE SGARERTRRA ILDAAMLVLA DHPTAALGDI AAAAGVGRST VHRYYPERTD DATA SEQUENCE LLRALARHVH DLSNAAIERA DPTSGPVDAA LRRVVESQLD LGPIVLFVYY DATA SEQUENCE EPSILADPEL AAYFDIGDEA IVEVLNRASX XXPEYPPGWA RRVFWALMQA DATA SEQUENCE GYEAAKDGMP RHQIVDAIMT SLTSGIIT 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.618 174.600 0.030 0.000 1.055 8 S CA 0.000 58.217 58.200 0.028 0.000 1.107 8 S CB 0.000 63.212 63.200 0.020 0.000 0.593 9 G N 1.552 110.366 108.800 0.023 0.000 2.394 9 G HA2 0.210 4.170 3.960 0.001 0.000 0.215 9 G HA3 0.210 4.170 3.960 0.001 0.000 0.215 9 G C 1.605 176.517 174.900 0.019 0.000 1.165 9 G CA 1.053 46.165 45.100 0.020 0.000 0.784 9 G HN 0.771 nan 8.290 nan 0.000 0.535 10 A N 0.629 123.462 122.820 0.022 0.000 1.930 10 A HA 0.020 4.341 4.320 0.001 0.000 0.217 10 A C 2.297 179.900 177.584 0.031 0.000 1.175 10 A CA 1.770 53.820 52.037 0.021 0.000 0.627 10 A CB -0.427 18.587 19.000 0.023 0.000 0.815 10 A HN 0.349 nan 8.150 nan 0.000 0.443 11 R N -0.492 120.044 120.500 0.060 0.000 2.073 11 R HA -0.194 4.147 4.340 0.001 0.000 0.234 11 R C 2.104 178.451 176.300 0.080 0.000 1.134 11 R CA 1.887 58.061 56.100 0.124 0.000 0.952 11 R CB -0.244 30.139 30.300 0.138 0.000 0.850 11 R HN 0.455 nan 8.270 nan 0.000 0.433 12 E N 0.540 120.769 120.200 0.048 0.000 2.110 12 E HA -0.144 4.206 4.350 0.001 0.000 0.193 12 E C 1.985 178.567 176.600 -0.030 0.000 0.988 12 E CA 1.391 57.802 56.400 0.018 0.000 0.804 12 E CB 0.009 29.724 29.700 0.025 0.000 0.745 12 E HN 0.270 nan 8.360 nan 0.000 0.458 13 R N -0.739 119.746 120.500 -0.025 0.000 2.081 13 R HA -0.076 4.265 4.340 0.001 0.000 0.235 13 R C 2.298 178.543 176.300 -0.092 0.000 1.131 13 R CA 1.752 57.826 56.100 -0.042 0.000 0.960 13 R CB -0.424 29.864 30.300 -0.021 0.000 0.856 13 R HN 0.203 nan 8.270 nan 0.000 0.436 14 T N 0.422 114.902 114.554 -0.124 0.000 2.737 14 T HA -0.105 4.246 4.350 0.001 0.000 0.265 14 T C 1.784 176.253 174.700 -0.384 0.000 1.038 14 T CA 1.024 62.983 62.100 -0.236 0.000 1.144 14 T CB -0.130 68.582 68.868 -0.260 0.000 0.866 14 T HN 0.263 nan 8.240 nan 0.000 0.434 15 R N 0.717 120.955 120.500 -0.438 0.000 2.094 15 R HA -0.064 4.276 4.340 0.001 0.000 0.239 15 R C 2.756 178.933 176.300 -0.205 0.000 1.137 15 R CA 1.567 57.466 56.100 -0.336 0.000 0.943 15 R CB -0.221 30.008 30.300 -0.118 0.000 0.850 15 R HN 0.303 nan 8.270 nan 0.000 0.433 16 R N -0.181 120.197 120.500 -0.204 0.000 2.092 16 R HA -0.062 4.279 4.340 0.001 0.000 0.231 16 R C 2.286 178.465 176.300 -0.202 0.000 1.119 16 R CA 1.244 57.177 56.100 -0.279 0.000 0.970 16 R CB -0.257 29.940 30.300 -0.172 0.000 0.864 16 R HN 0.238 nan 8.270 nan 0.000 0.440 17 A N 0.965 123.702 122.820 -0.138 0.000 1.902 17 A HA -0.150 4.170 4.320 0.001 0.000 0.217 17 A C 2.095 179.621 177.584 -0.096 0.000 1.181 17 A CA 1.256 53.237 52.037 -0.094 0.000 0.623 17 A CB -0.456 18.495 19.000 -0.081 0.000 0.818 17 A HN 0.200 nan 8.150 nan 0.000 0.443 18 I N -0.320 120.178 120.570 -0.120 0.000 2.226 18 I HA -0.249 3.921 4.170 0.001 0.000 0.245 18 I C 2.337 178.396 176.117 -0.096 0.000 1.100 18 I CA 1.035 62.287 61.300 -0.080 0.000 1.374 18 I CB -0.305 37.681 38.000 -0.023 0.000 1.057 18 I HN 0.296 nan 8.210 nan 0.000 0.413 19 L N 0.070 121.203 121.223 -0.150 0.000 2.027 19 L HA -0.202 4.138 4.340 0.001 0.000 0.206 19 L C 2.158 178.977 176.870 -0.085 0.000 1.074 19 L CA 1.195 55.927 54.840 -0.180 0.000 0.745 19 L CB -0.762 41.102 42.059 -0.326 0.000 0.898 19 L HN 0.238 nan 8.230 nan 0.000 0.433 20 D N 0.431 120.796 120.400 -0.059 0.000 2.144 20 D HA -0.152 4.488 4.640 0.001 0.000 0.199 20 D C 2.231 178.530 176.300 -0.002 0.000 0.984 20 D CA 1.486 55.495 54.000 0.015 0.000 0.834 20 D CB -0.020 40.805 40.800 0.042 0.000 0.955 20 D HN 0.307 nan 8.370 nan 0.000 0.465 21 A N 1.134 123.943 122.820 -0.018 0.000 1.902 21 A HA -0.064 4.257 4.320 0.001 0.000 0.217 21 A C 2.339 179.921 177.584 -0.004 0.000 1.181 21 A CA 2.238 54.271 52.037 -0.006 0.000 0.623 21 A CB -0.731 18.258 19.000 -0.019 0.000 0.818 21 A HN 0.237 nan 8.150 nan 0.000 0.443 22 A N -1.279 121.522 122.820 -0.032 0.000 1.933 22 A HA -0.119 4.202 4.320 0.001 0.000 0.218 22 A C 2.152 179.730 177.584 -0.009 0.000 1.175 22 A CA 2.203 54.221 52.037 -0.031 0.000 0.628 22 A CB -0.466 18.487 19.000 -0.077 0.000 0.814 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 M N -0.316 119.265 119.600 -0.032 0.000 2.117 23 M HA -0.015 4.466 4.480 0.001 0.000 0.262 23 M C 1.856 178.178 176.300 0.035 0.000 1.065 23 M CA 1.438 56.703 55.300 -0.058 0.000 1.114 23 M CB -0.593 31.934 32.600 -0.122 0.000 1.361 23 M HN 0.387 nan 8.290 nan 0.000 0.408 24 L N -1.612 119.646 121.223 0.058 0.000 2.056 24 L HA -0.193 4.147 4.340 0.001 0.000 0.207 24 L C 2.234 179.187 176.870 0.139 0.000 1.078 24 L CA 0.809 55.715 54.840 0.110 0.000 0.749 24 L CB -0.782 41.338 42.059 0.101 0.000 0.901 24 L HN 0.113 nan 8.230 nan 0.000 0.433 25 V N -0.184 119.806 119.914 0.127 0.000 2.295 25 V HA -0.290 3.831 4.120 0.001 0.000 0.246 25 V C 2.366 178.594 176.094 0.223 0.000 1.049 25 V CA 1.508 63.925 62.300 0.196 0.000 1.024 25 V CB -0.400 31.490 31.823 0.112 0.000 0.648 25 V HN 0.268 nan 8.190 nan 0.000 0.447 26 L N 0.397 121.717 121.223 0.162 0.000 2.201 26 L HA -0.051 4.290 4.340 0.001 0.000 0.212 26 L C 2.553 179.603 176.870 0.300 0.000 1.105 26 L CA 1.942 56.895 54.840 0.188 0.000 0.775 26 L CB -1.276 40.856 42.059 0.121 0.000 0.913 26 L HN 0.291 nan 8.230 nan 0.000 0.440 27 A N -1.002 122.007 122.820 0.315 0.000 1.972 27 A HA -0.189 4.132 4.320 0.001 0.000 0.219 27 A C 1.843 179.483 177.584 0.094 0.000 1.169 27 A CA 2.051 54.264 52.037 0.294 0.000 0.635 27 A CB -0.308 18.838 19.000 0.244 0.000 0.810 27 A HN 0.393 nan 8.150 nan 0.000 0.446 28 D N -2.103 118.306 120.400 0.015 0.000 2.449 28 D HA 0.147 4.787 4.640 0.001 0.000 0.210 28 D C -0.259 175.718 176.300 -0.538 0.000 1.094 28 D CA 0.269 54.118 54.000 -0.251 0.000 0.846 28 D CB 0.206 40.809 40.800 -0.327 0.000 1.003 28 D HN 0.532 nan 8.370 nan 0.000 0.504 29 H N -0.581 118.527 119.070 0.064 0.000 2.759 29 H HA 0.205 4.762 4.556 0.001 0.000 0.354 29 H C -1.778 173.577 175.328 0.045 0.000 1.074 29 H CA -1.415 54.658 56.048 0.043 0.000 1.226 29 H CB 2.452 32.232 29.762 0.029 0.000 1.648 29 H HN -0.270 nan 8.280 nan 0.000 0.529 30 P HA -0.173 nan 4.420 nan 0.000 0.214 30 P C 0.858 178.196 177.300 0.062 0.000 1.169 30 P CA 1.863 65.008 63.100 0.077 0.000 0.908 30 P CB 0.141 31.872 31.700 0.051 0.000 0.791 31 T N -3.467 111.123 114.554 0.060 0.000 2.929 31 T HA 0.676 5.027 4.350 0.001 0.000 0.284 31 T C -0.210 174.508 174.700 0.030 0.000 1.014 31 T CA -0.939 61.174 62.100 0.021 0.000 1.051 31 T CB 1.461 70.329 68.868 -0.000 0.000 1.028 31 T HN 0.066 nan 8.240 nan 0.000 0.485 32 A N 2.168 124.987 122.820 -0.002 0.000 2.774 32 A HA 0.697 5.017 4.320 0.001 0.000 0.326 32 A C 0.845 178.405 177.584 -0.040 0.000 1.478 32 A CA -0.645 51.384 52.037 -0.013 0.000 1.099 32 A CB -1.117 17.870 19.000 -0.022 0.000 1.148 32 A HN 1.361 nan 8.150 nan 0.000 0.519 33 A N 1.650 124.434 122.820 -0.061 0.000 2.498 33 A HA 0.370 4.691 4.320 0.001 0.000 0.239 33 A C 1.255 178.796 177.584 -0.070 0.000 1.068 33 A CA -0.119 51.879 52.037 -0.065 0.000 0.766 33 A CB 0.038 18.986 19.000 -0.086 0.000 1.003 33 A HN 1.478 nan 8.150 nan 0.000 0.497 34 L N 3.427 124.610 121.223 -0.066 0.000 2.043 34 L HA -0.081 4.260 4.340 0.001 0.000 0.212 34 L C 2.253 179.070 176.870 -0.089 0.000 1.075 34 L CA 2.980 57.762 54.840 -0.097 0.000 0.752 34 L CB -1.135 40.847 42.059 -0.127 0.000 0.891 34 L HN 0.794 nan 8.230 nan 0.000 0.432 35 G N -1.133 107.624 108.800 -0.071 0.000 2.446 35 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 35 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 35 G C 1.301 176.161 174.900 -0.066 0.000 1.168 35 G CA 0.897 45.960 45.100 -0.061 0.000 0.771 35 G HN 0.447 nan 8.290 nan 0.000 0.551 36 D N 0.530 120.877 120.400 -0.087 0.000 2.097 36 D HA -0.065 4.576 4.640 0.001 0.000 0.195 36 D C 2.581 178.850 176.300 -0.052 0.000 0.989 36 D CA 0.530 54.476 54.000 -0.090 0.000 0.827 36 D CB -0.193 40.510 40.800 -0.162 0.000 0.966 36 D HN 0.378 nan 8.370 nan 0.000 0.456 37 I N 0.994 121.532 120.570 -0.054 0.000 2.202 37 I HA -0.234 3.937 4.170 0.001 0.000 0.242 37 I C 2.473 178.567 176.117 -0.039 0.000 1.091 37 I CA 1.013 62.288 61.300 -0.042 0.000 1.368 37 I CB -0.228 37.740 38.000 -0.052 0.000 1.058 37 I HN -0.079 nan 8.210 nan 0.000 0.410 38 A N 0.778 123.569 122.820 -0.049 0.000 1.902 38 A HA -0.168 4.153 4.320 0.001 0.000 0.217 38 A C 2.532 180.099 177.584 -0.028 0.000 1.181 38 A CA 1.901 53.914 52.037 -0.041 0.000 0.623 38 A CB -0.839 18.131 19.000 -0.049 0.000 0.818 38 A HN 0.437 nan 8.150 nan 0.000 0.443 39 A N -0.258 122.545 122.820 -0.027 0.000 1.933 39 A HA 0.189 4.510 4.320 0.001 0.000 0.218 39 A C 2.452 180.031 177.584 -0.009 0.000 1.175 39 A CA 1.968 53.995 52.037 -0.017 0.000 0.628 39 A CB -0.893 18.097 19.000 -0.017 0.000 0.814 39 A HN 1.059 nan 8.150 nan 0.000 0.444 40 A N -0.547 122.268 122.820 -0.007 0.000 2.014 40 A HA 0.300 4.621 4.320 0.001 0.000 0.218 40 A C 2.306 179.888 177.584 -0.003 0.000 1.163 40 A CA 1.650 53.690 52.037 0.004 0.000 0.652 40 A CB -0.616 18.393 19.000 0.016 0.000 0.808 40 A HN 0.965 nan 8.150 nan 0.000 0.449 41 A N -1.546 121.264 122.820 -0.016 0.000 2.072 41 A HA 0.402 4.723 4.320 0.001 0.000 0.216 41 A C 1.817 179.387 177.584 -0.022 0.000 1.156 41 A CA 1.197 53.219 52.037 -0.026 0.000 0.701 41 A CB -0.860 18.115 19.000 -0.041 0.000 0.816 41 A HN 1.844 nan 8.150 nan 0.000 0.458 42 G N -0.624 108.167 108.800 -0.016 0.000 2.246 42 G HA2 -0.039 3.922 3.960 0.001 0.000 0.273 42 G HA3 -0.039 3.922 3.960 0.001 0.000 0.273 42 G C 0.206 175.097 174.900 -0.014 0.000 1.055 42 G CA 0.796 45.888 45.100 -0.012 0.000 0.851 42 G HN 1.810 nan 8.290 nan 0.000 0.500 43 V N -3.036 116.868 119.914 -0.017 0.000 3.126 43 V HA 1.011 5.131 4.120 0.001 0.000 0.314 43 V C 0.938 177.029 176.094 -0.005 0.000 1.138 43 V CA -0.438 61.855 62.300 -0.011 0.000 1.034 43 V CB 1.574 33.385 31.823 -0.019 0.000 1.075 43 V HN 1.402 nan 8.190 nan 0.000 0.442 44 G N 0.595 109.400 108.800 0.007 0.000 2.491 44 G HA2 0.281 4.241 3.960 0.001 0.000 0.238 44 G HA3 0.281 4.241 3.960 0.001 0.000 0.238 44 G C 0.511 175.413 174.900 0.002 0.000 1.277 44 G CA -0.205 44.901 45.100 0.009 0.000 0.851 44 G HN 0.953 nan 8.290 nan 0.000 0.573 45 R N 0.393 120.887 120.500 -0.010 0.000 2.117 45 R HA -0.166 4.174 4.340 0.001 0.000 0.243 45 R C 2.942 179.229 176.300 -0.022 0.000 1.143 45 R CA 1.868 57.939 56.100 -0.047 0.000 0.968 45 R CB -0.184 30.093 30.300 -0.038 0.000 0.863 45 R HN 0.640 nan 8.270 nan 0.000 0.444 46 S N -0.463 115.269 115.700 0.053 0.000 2.423 46 S HA -0.072 4.398 4.470 0.001 0.000 0.231 46 S C 1.843 176.513 174.600 0.117 0.000 1.014 46 S CA 1.380 59.648 58.200 0.114 0.000 0.965 46 S CB -0.183 63.069 63.200 0.086 0.000 0.785 46 S HN 0.176 nan 8.310 nan 0.000 0.495 47 T N 2.380 116.990 114.554 0.093 0.000 2.812 47 T HA 0.026 4.377 4.350 0.001 0.000 0.264 47 T C 1.908 176.729 174.700 0.201 0.000 1.042 47 T CA 1.251 63.439 62.100 0.147 0.000 1.140 47 T CB -0.514 68.422 68.868 0.114 0.000 0.870 47 T HN 0.286 nan 8.240 nan 0.000 0.445 48 V N 1.361 121.335 119.914 0.099 0.000 2.287 48 V HA -0.218 3.903 4.120 0.001 0.000 0.248 48 V C 2.474 178.672 176.094 0.173 0.000 1.053 48 V CA 1.702 64.066 62.300 0.108 0.000 1.027 48 V CB -0.693 31.119 31.823 -0.017 0.000 0.646 48 V HN 0.524 nan 8.190 nan 0.000 0.447 49 H N -0.104 119.035 119.070 0.114 0.000 2.421 49 H HA -0.122 4.434 4.556 0.001 0.000 0.298 49 H C 2.451 177.801 175.328 0.036 0.000 1.087 49 H CA 1.944 58.038 56.048 0.078 0.000 1.330 49 H CB -0.194 29.594 29.762 0.044 0.000 1.388 49 H HN 0.359 nan 8.280 nan 0.000 0.526 50 R N -0.282 120.311 120.500 0.154 0.000 2.081 50 R HA -0.156 4.185 4.340 0.001 0.000 0.235 50 R C 1.745 177.940 176.300 -0.175 0.000 1.131 50 R CA 1.461 57.547 56.100 -0.023 0.000 0.960 50 R CB -0.177 30.085 30.300 -0.064 0.000 0.856 50 R HN 0.264 nan 8.270 nan 0.000 0.436 51 Y N -1.631 118.548 120.300 -0.202 0.000 2.314 51 Y HA -0.034 4.517 4.550 0.001 0.000 0.294 51 Y C 0.124 175.550 175.900 -0.790 0.000 1.119 51 Y CA 0.682 58.452 58.100 -0.551 0.000 1.179 51 Y CB 0.446 38.478 38.460 -0.714 0.000 1.025 51 Y HN 0.007 nan 8.280 nan 0.000 0.541 52 Y N -0.998 119.415 120.300 0.188 0.000 2.681 52 Y HA 0.330 4.880 4.550 0.001 0.000 0.347 52 Y C -2.118 173.872 175.900 0.151 0.000 1.029 52 Y CA -3.512 54.665 58.100 0.128 0.000 1.279 52 Y CB 0.755 39.273 38.460 0.097 0.000 1.096 52 Y HN -0.095 nan 8.280 nan 0.000 0.580 53 P HA -0.155 nan 4.420 nan 0.000 0.216 53 P C -0.094 177.303 177.300 0.162 0.000 1.150 53 P CA 1.675 64.857 63.100 0.138 0.000 0.843 53 P CB 0.526 32.252 31.700 0.045 0.000 0.787 54 E N -2.461 117.833 120.200 0.156 0.000 2.256 54 E HA 0.374 4.724 4.350 0.001 0.000 0.267 54 E C 1.263 177.932 176.600 0.115 0.000 0.892 54 E CA -0.539 55.930 56.400 0.115 0.000 0.775 54 E CB 1.067 30.806 29.700 0.066 0.000 1.207 54 E HN -0.217 nan 8.360 nan 0.000 0.420 55 R N 1.154 121.698 120.500 0.073 0.000 2.159 55 R HA -0.135 4.206 4.340 0.001 0.000 0.237 55 R C 1.969 178.257 176.300 -0.021 0.000 1.131 55 R CA 2.404 58.515 56.100 0.019 0.000 0.982 55 R CB -1.241 29.055 30.300 -0.005 0.000 0.868 55 R HN 0.542 nan 8.270 nan 0.000 0.453 56 T N 0.263 114.812 114.554 -0.008 0.000 2.904 56 T HA -0.116 4.235 4.350 0.001 0.000 0.267 56 T C 1.258 175.961 174.700 0.005 0.000 1.059 56 T CA 1.346 63.428 62.100 -0.029 0.000 1.137 56 T CB -0.339 68.516 68.868 -0.021 0.000 0.879 56 T HN 0.597 nan 8.240 nan 0.000 0.467 57 D N 0.916 121.351 120.400 0.058 0.000 2.144 57 D HA -0.044 4.596 4.640 0.001 0.000 0.200 57 D C 2.089 178.415 176.300 0.043 0.000 0.978 57 D CA 0.666 54.739 54.000 0.121 0.000 0.833 57 D CB -0.356 40.581 40.800 0.230 0.000 0.961 57 D HN 0.382 nan 8.370 nan 0.000 0.470 58 L N 0.347 121.512 121.223 -0.097 0.000 2.027 58 L HA -0.144 4.197 4.340 0.001 0.000 0.206 58 L C 2.301 179.000 176.870 -0.286 0.000 1.074 58 L CA 0.817 55.365 54.840 -0.486 0.000 0.745 58 L CB -0.138 41.701 42.059 -0.368 0.000 0.898 58 L HN -0.030 nan 8.230 nan 0.000 0.433 59 L N 0.076 121.218 121.223 -0.135 0.000 2.042 59 L HA -0.248 4.093 4.340 0.001 0.000 0.210 59 L C 2.720 179.648 176.870 0.096 0.000 1.076 59 L CA 1.841 56.649 54.840 -0.054 0.000 0.749 59 L CB -0.578 41.375 42.059 -0.177 0.000 0.893 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 R N -0.901 119.650 120.500 0.085 0.000 2.066 60 R HA -0.128 4.213 4.340 0.001 0.000 0.232 60 R C 2.191 178.537 176.300 0.076 0.000 1.131 60 R CA 1.321 57.509 56.100 0.147 0.000 0.955 60 R CB -0.378 29.993 30.300 0.119 0.000 0.851 60 R HN 0.485 nan 8.270 nan 0.000 0.432 61 A N 0.993 123.827 122.820 0.024 0.000 1.933 61 A HA -0.160 4.160 4.320 0.001 0.000 0.218 61 A C 2.004 179.574 177.584 -0.022 0.000 1.175 61 A CA 1.177 53.223 52.037 0.015 0.000 0.628 61 A CB -0.571 18.448 19.000 0.032 0.000 0.814 61 A HN 0.383 nan 8.150 nan 0.000 0.444 62 L N -0.144 121.044 121.223 -0.058 0.000 2.046 62 L HA -0.073 4.268 4.340 0.001 0.000 0.208 62 L C 2.653 179.500 176.870 -0.038 0.000 1.077 62 L CA 2.238 57.062 54.840 -0.026 0.000 0.747 62 L CB -0.903 41.157 42.059 0.001 0.000 0.896 62 L HN 0.339 nan 8.230 nan 0.000 0.432 63 A N -0.200 122.644 122.820 0.040 0.000 1.908 63 A HA -0.273 4.048 4.320 0.001 0.000 0.218 63 A C 2.552 179.788 177.584 -0.579 0.000 1.181 63 A CA 1.909 53.834 52.037 -0.188 0.000 0.627 63 A CB -0.715 18.210 19.000 -0.125 0.000 0.818 63 A HN 0.557 nan 8.150 nan 0.000 0.445 64 R N -1.348 119.004 120.500 -0.247 0.000 2.081 64 R HA -0.236 4.105 4.340 0.001 0.000 0.235 64 R C 2.168 178.428 176.300 -0.066 0.000 1.131 64 R CA 2.079 58.104 56.100 -0.124 0.000 0.960 64 R CB -0.511 29.800 30.300 0.018 0.000 0.856 64 R HN 0.708 nan 8.270 nan 0.000 0.436 65 H N -0.001 118.983 119.070 -0.143 0.000 2.357 65 H HA -0.035 4.521 4.556 0.001 0.000 0.301 65 H C 1.846 177.087 175.328 -0.144 0.000 1.082 65 H CA 1.971 57.954 56.048 -0.108 0.000 1.342 65 H CB -0.186 29.516 29.762 -0.100 0.000 1.389 65 H HN 0.039 nan 8.280 nan 0.000 0.511 66 V N 0.769 120.482 119.914 -0.335 0.000 2.295 66 V HA -0.317 3.803 4.120 0.001 0.000 0.246 66 V C 2.144 178.117 176.094 -0.202 0.000 1.049 66 V CA 2.420 64.480 62.300 -0.399 0.000 1.024 66 V CB -0.715 30.774 31.823 -0.556 0.000 0.648 66 V HN 0.656 nan 8.190 nan 0.000 0.447 67 H N -0.452 118.526 119.070 -0.153 0.000 2.319 67 H HA -0.178 4.378 4.556 0.001 0.000 0.299 67 H C 2.243 177.518 175.328 -0.088 0.000 1.092 67 H CA 1.321 57.311 56.048 -0.097 0.000 1.302 67 H CB -0.039 29.689 29.762 -0.056 0.000 1.373 67 H HN 0.416 nan 8.280 nan 0.000 0.497 68 D N 0.728 121.145 120.400 0.028 0.000 2.117 68 D HA -0.132 4.509 4.640 0.001 0.000 0.197 68 D C 2.308 178.571 176.300 -0.061 0.000 0.987 68 D CA 0.755 54.751 54.000 -0.007 0.000 0.829 68 D CB -0.311 40.494 40.800 0.009 0.000 0.961 68 D HN 0.319 nan 8.370 nan 0.000 0.460 69 L N 0.496 121.618 121.223 -0.167 0.000 2.017 69 L HA -0.155 4.185 4.340 0.001 0.000 0.208 69 L C 2.529 179.352 176.870 -0.079 0.000 1.073 69 L CA 0.973 55.714 54.840 -0.165 0.000 0.745 69 L CB -0.371 41.512 42.059 -0.294 0.000 0.894 69 L HN -0.048 nan 8.230 nan 0.000 0.432 70 S N -0.182 115.481 115.700 -0.062 0.000 2.368 70 S HA -0.197 4.273 4.470 0.001 0.000 0.225 70 S C 1.707 176.312 174.600 0.009 0.000 1.030 70 S CA 1.713 59.908 58.200 -0.009 0.000 0.999 70 S CB -0.394 62.810 63.200 0.007 0.000 0.844 70 S HN 0.437 nan 8.310 nan 0.000 0.459 71 N N 1.704 120.407 118.700 0.004 0.000 2.084 71 N HA -0.055 4.685 4.740 0.001 0.000 0.190 71 N C 1.647 177.161 175.510 0.007 0.000 1.030 71 N CA 1.485 54.540 53.050 0.007 0.000 0.849 71 N CB -0.427 38.065 38.487 0.009 0.000 1.012 71 N HN 0.316 nan 8.380 nan 0.000 0.423 72 A N 0.174 122.994 122.820 0.001 0.000 1.933 72 A HA 0.072 4.393 4.320 0.001 0.000 0.218 72 A C 2.325 179.914 177.584 0.008 0.000 1.175 72 A CA 1.787 53.826 52.037 0.004 0.000 0.628 72 A CB -1.204 17.796 19.000 -0.000 0.000 0.814 72 A HN 0.461 nan 8.150 nan 0.000 0.444 73 A N -0.431 122.394 122.820 0.009 0.000 1.877 73 A HA -0.076 4.244 4.320 0.001 0.000 0.216 73 A C 2.082 179.683 177.584 0.028 0.000 1.186 73 A CA 1.746 53.795 52.037 0.022 0.000 0.620 73 A CB -0.525 18.493 19.000 0.031 0.000 0.822 73 A HN 0.517 nan 8.150 nan 0.000 0.443 74 I N 0.179 120.767 120.570 0.030 0.000 2.353 74 I HA -0.141 4.029 4.170 0.001 0.000 0.248 74 I C 2.177 178.302 176.117 0.014 0.000 1.119 74 I CA 1.382 62.698 61.300 0.027 0.000 1.417 74 I CB -0.346 37.674 38.000 0.033 0.000 1.078 74 I HN 0.408 nan 8.210 nan 0.000 0.421 75 E N -0.085 120.122 120.200 0.011 0.000 2.072 75 E HA -0.274 4.076 4.350 0.001 0.000 0.191 75 E C 2.266 178.870 176.600 0.007 0.000 0.985 75 E CA 1.128 57.533 56.400 0.007 0.000 0.801 75 E CB -0.259 29.445 29.700 0.007 0.000 0.750 75 E HN 0.443 nan 8.360 nan 0.000 0.452 76 R N 0.883 121.390 120.500 0.010 0.000 2.148 76 R HA -0.030 4.311 4.340 0.001 0.000 0.223 76 R C 2.127 178.433 176.300 0.011 0.000 1.088 76 R CA 1.068 57.175 56.100 0.011 0.000 0.985 76 R CB -0.069 30.239 30.300 0.014 0.000 0.880 76 R HN 0.094 nan 8.270 nan 0.000 0.451 77 A N 0.731 123.558 122.820 0.012 0.000 2.014 77 A HA -0.103 4.217 4.320 0.001 0.000 0.218 77 A C 0.589 178.173 177.584 -0.000 0.000 1.163 77 A CA 0.996 53.038 52.037 0.009 0.000 0.652 77 A CB -0.256 18.751 19.000 0.012 0.000 0.808 77 A HN 0.586 nan 8.150 nan 0.000 0.449 78 D N -1.607 118.792 120.400 -0.002 0.000 2.735 78 D HA -0.125 4.516 4.640 0.001 0.000 0.235 78 D C -1.558 174.733 176.300 -0.015 0.000 1.175 78 D CA 0.955 54.951 54.000 -0.007 0.000 0.683 78 D CB -0.599 40.199 40.800 -0.004 0.000 1.008 78 D HN 0.323 nan 8.370 nan 0.000 0.416 79 P HA -0.118 nan 4.420 nan 0.000 0.220 79 P C 1.377 178.653 177.300 -0.039 0.000 1.148 79 P CA 1.919 64.996 63.100 -0.039 0.000 0.803 79 P CB -0.126 31.541 31.700 -0.055 0.000 0.782 80 T N -5.284 109.252 114.554 -0.031 0.000 3.081 80 T HA 0.135 4.486 4.350 0.001 0.000 0.255 80 T C 0.777 175.464 174.700 -0.022 0.000 1.113 80 T CA 0.005 62.088 62.100 -0.029 0.000 1.082 80 T CB -0.498 68.356 68.868 -0.025 0.000 0.939 80 T HN -0.102 nan 8.240 nan 0.000 0.506 81 S N 0.903 116.592 115.700 -0.018 0.000 2.451 81 S HA 0.687 5.158 4.470 0.001 0.000 0.301 81 S C 0.574 175.166 174.600 -0.013 0.000 1.116 81 S CA -0.201 57.991 58.200 -0.013 0.000 1.093 81 S CB 1.036 64.230 63.200 -0.010 0.000 1.017 81 S HN 1.043 nan 8.310 nan 0.000 0.482 82 G N 3.812 112.606 108.800 -0.011 0.000 2.728 82 G HA2 -0.102 3.858 3.960 0.001 0.000 0.294 82 G HA3 -0.102 3.858 3.960 0.001 0.000 0.294 82 G C -3.224 171.670 174.900 -0.011 0.000 1.342 82 G CA -1.372 43.723 45.100 -0.009 0.000 0.866 82 G HN 0.569 nan 8.290 nan 0.000 0.534 83 P HA 0.205 nan 4.420 nan 0.000 0.261 83 P C 1.135 178.427 177.300 -0.013 0.000 1.173 83 P CA 0.178 63.273 63.100 -0.008 0.000 0.760 83 P CB 1.077 32.774 31.700 -0.005 0.000 0.783 84 V N 2.786 122.691 119.914 -0.015 0.000 2.626 84 V HA -0.222 3.899 4.120 0.001 0.000 0.252 84 V C 1.552 177.633 176.094 -0.021 0.000 1.067 84 V CA 2.497 64.783 62.300 -0.023 0.000 1.081 84 V CB -0.839 30.968 31.823 -0.025 0.000 0.686 84 V HN 0.647 nan 8.190 nan 0.000 0.468 85 D N 0.889 121.282 120.400 -0.013 0.000 2.117 85 D HA -0.114 4.527 4.640 0.001 0.000 0.198 85 D C 2.040 178.336 176.300 -0.007 0.000 0.982 85 D CA 1.737 55.732 54.000 -0.009 0.000 0.828 85 D CB -0.770 40.028 40.800 -0.003 0.000 0.967 85 D HN 0.461 nan 8.370 nan 0.000 0.464 86 A N 0.971 123.788 122.820 -0.005 0.000 1.930 86 A HA 0.213 4.533 4.320 0.001 0.000 0.217 86 A C 2.428 180.009 177.584 -0.005 0.000 1.175 86 A CA 2.156 54.193 52.037 -0.001 0.000 0.627 86 A CB -0.955 18.046 19.000 0.001 0.000 0.815 86 A HN 0.357 nan 8.150 nan 0.000 0.443 87 A N -0.404 122.408 122.820 -0.014 0.000 1.902 87 A HA -0.054 4.267 4.320 0.001 0.000 0.217 87 A C 2.113 179.679 177.584 -0.030 0.000 1.181 87 A CA 1.739 53.762 52.037 -0.022 0.000 0.623 87 A CB -0.637 18.344 19.000 -0.031 0.000 0.818 87 A HN 0.624 nan 8.150 nan 0.000 0.443 88 L N 0.007 121.209 121.223 -0.035 0.000 2.046 88 L HA -0.140 4.200 4.340 0.001 0.000 0.208 88 L C 2.474 179.343 176.870 -0.003 0.000 1.077 88 L CA 2.439 57.255 54.840 -0.039 0.000 0.747 88 L CB -0.627 41.409 42.059 -0.037 0.000 0.896 88 L HN 0.508 nan 8.230 nan 0.000 0.432 89 R N -0.740 119.761 120.500 0.002 0.000 2.081 89 R HA -0.152 4.188 4.340 0.001 0.000 0.235 89 R C 2.408 178.719 176.300 0.018 0.000 1.131 89 R CA 1.475 57.582 56.100 0.011 0.000 0.960 89 R CB -0.186 30.119 30.300 0.008 0.000 0.856 89 R HN 0.347 nan 8.270 nan 0.000 0.436 90 R N -0.073 120.434 120.500 0.013 0.000 2.091 90 R HA -0.105 4.236 4.340 0.001 0.000 0.238 90 R C 2.322 178.637 176.300 0.024 0.000 1.136 90 R CA 1.611 57.722 56.100 0.018 0.000 0.959 90 R CB -0.424 29.882 30.300 0.010 0.000 0.856 90 R HN 0.127 nan 8.270 nan 0.000 0.437 91 V N 0.680 120.604 119.914 0.016 0.000 2.261 91 V HA -0.240 3.881 4.120 0.001 0.000 0.246 91 V C 2.443 178.591 176.094 0.091 0.000 1.047 91 V CA 1.756 64.073 62.300 0.030 0.000 1.015 91 V CB -0.383 31.415 31.823 -0.041 0.000 0.642 91 V HN 0.118 nan 8.190 nan 0.000 0.446 92 V N 0.026 120.000 119.914 0.100 0.000 2.282 92 V HA -0.334 3.786 4.120 0.001 0.000 0.249 92 V C 2.415 178.537 176.094 0.046 0.000 1.057 92 V CA 2.424 64.773 62.300 0.081 0.000 1.032 92 V CB -0.796 31.052 31.823 0.041 0.000 0.645 92 V HN 0.653 nan 8.190 nan 0.000 0.447 93 E N 0.709 120.933 120.200 0.040 0.000 2.085 93 E HA -0.219 4.132 4.350 0.001 0.000 0.194 93 E C 2.375 179.005 176.600 0.050 0.000 0.994 93 E CA 1.748 58.172 56.400 0.041 0.000 0.801 93 E CB -0.330 29.395 29.700 0.041 0.000 0.743 93 E HN 0.766 nan 8.360 nan 0.000 0.453 94 S N 0.863 116.596 115.700 0.055 0.000 2.382 94 S HA -0.181 4.290 4.470 0.001 0.000 0.228 94 S C 1.986 176.633 174.600 0.077 0.000 1.027 94 S CA 0.808 59.043 58.200 0.058 0.000 0.991 94 S CB -0.086 63.147 63.200 0.055 0.000 0.823 94 S HN 0.107 nan 8.310 nan 0.000 0.469 95 Q N 0.581 120.445 119.800 0.106 0.000 2.137 95 Q HA 0.195 4.535 4.340 0.001 0.000 0.198 95 Q C 2.221 178.280 176.000 0.099 0.000 0.960 95 Q CA 0.663 56.552 55.803 0.144 0.000 0.847 95 Q CB -0.811 28.062 28.738 0.226 0.000 0.915 95 Q HN 0.522 nan 8.270 nan 0.000 0.448 96 L N 1.835 123.101 121.223 0.072 0.000 2.079 96 L HA -0.167 4.173 4.340 0.001 0.000 0.210 96 L C 1.249 178.169 176.870 0.082 0.000 1.081 96 L CA 1.798 56.684 54.840 0.076 0.000 0.752 96 L CB -0.450 41.642 42.059 0.055 0.000 0.896 96 L HN 0.055 nan 8.230 nan 0.000 0.433 97 D N -0.857 119.581 120.400 0.063 0.000 2.350 97 D HA -0.092 4.548 4.640 0.001 0.000 0.216 97 D C 2.136 178.455 176.300 0.033 0.000 0.968 97 D CA 0.790 54.821 54.000 0.052 0.000 0.894 97 D CB -0.028 40.797 40.800 0.042 0.000 0.909 97 D HN 0.368 nan 8.370 nan 0.000 0.520 98 L N -0.306 120.930 121.223 0.022 0.000 2.552 98 L HA 0.106 4.446 4.340 0.001 0.000 0.227 98 L C 1.715 178.541 176.870 -0.074 0.000 1.146 98 L CA 0.224 55.049 54.840 -0.024 0.000 0.858 98 L CB -0.559 41.491 42.059 -0.014 0.000 0.969 98 L HN 0.079 nan 8.230 nan 0.000 0.451 99 G N 1.324 110.093 108.800 -0.053 0.000 2.583 99 G HA2 -0.330 3.630 3.960 0.001 0.000 0.292 99 G HA3 -0.330 3.630 3.960 0.001 0.000 0.292 99 G C -1.507 172.982 174.900 -0.685 0.000 1.203 99 G CA 0.233 45.234 45.100 -0.165 0.000 0.987 99 G HN 0.227 nan 8.290 nan 0.000 0.554 100 P HA 0.093 nan 4.420 nan 0.000 0.230 100 P C 2.080 179.240 177.300 -0.233 0.000 1.158 100 P CA 1.231 63.926 63.100 -0.674 0.000 0.769 100 P CB -0.059 31.519 31.700 -0.203 0.000 0.807 101 I N 0.593 121.046 120.570 -0.194 0.000 2.315 101 I HA -0.221 3.950 4.170 0.001 0.000 0.251 101 I C 2.445 178.530 176.117 -0.054 0.000 1.125 101 I CA 1.461 62.694 61.300 -0.113 0.000 1.392 101 I CB -0.697 37.203 38.000 -0.166 0.000 1.065 101 I HN -0.087 nan 8.210 nan 0.000 0.424 102 V N -1.190 118.660 119.914 -0.107 0.000 2.759 102 V HA -0.176 3.945 4.120 0.001 0.000 0.256 102 V C 2.074 178.103 176.094 -0.108 0.000 1.080 102 V CA 1.312 63.579 62.300 -0.054 0.000 1.101 102 V CB -0.863 31.015 31.823 0.092 0.000 0.698 102 V HN 0.385 nan 8.190 nan 0.000 0.477 103 L N -1.457 119.678 121.223 -0.146 0.000 2.275 103 L HA 0.081 4.421 4.340 0.001 0.000 0.215 103 L C 2.007 178.617 176.870 -0.435 0.000 1.119 103 L CA 1.410 56.079 54.840 -0.285 0.000 0.790 103 L CB -0.451 41.368 42.059 -0.399 0.000 0.919 103 L HN 0.324 nan 8.230 nan 0.000 0.443 104 F N -1.350 118.524 119.950 -0.126 0.000 2.664 104 F HA 0.147 4.675 4.527 0.001 0.000 0.303 104 F C 0.954 176.673 175.800 -0.134 0.000 1.092 104 F CA -0.521 57.434 58.000 -0.075 0.000 1.305 104 F CB 0.010 39.029 39.000 0.031 0.000 1.054 104 F HN -0.308 nan 8.300 nan 0.000 0.565 105 V N 1.283 121.101 119.914 -0.161 0.000 2.644 105 V HA -0.255 3.866 4.120 0.001 0.000 0.305 105 V C 1.472 177.508 176.094 -0.097 0.000 1.053 105 V CA 0.583 62.691 62.300 -0.319 0.000 1.186 105 V CB -0.007 31.233 31.823 -0.970 0.000 0.895 105 V HN 0.441 nan 8.190 nan 0.000 0.490 106 Y N 3.808 124.045 120.300 -0.104 0.000 2.165 106 Y HA -0.307 4.243 4.550 0.001 0.000 0.286 106 Y C 2.099 178.001 175.900 0.004 0.000 1.155 106 Y CA 2.110 60.204 58.100 -0.011 0.000 1.164 106 Y CB -0.009 38.467 38.460 0.027 0.000 0.978 106 Y HN 0.754 nan 8.280 nan 0.000 0.513 107 Y N 0.528 120.865 120.300 0.063 0.000 2.352 107 Y HA -0.158 4.393 4.550 0.001 0.000 0.292 107 Y C 0.505 176.420 175.900 0.025 0.000 1.136 107 Y CA 1.440 59.552 58.100 0.021 0.000 1.227 107 Y CB 0.342 38.822 38.460 0.034 0.000 0.991 107 Y HN 0.094 nan 8.280 nan 0.000 0.545 108 E N 0.450 120.654 120.200 0.006 0.000 3.191 108 E HA 0.294 4.645 4.350 0.001 0.000 0.303 108 E C -2.980 173.582 176.600 -0.063 0.000 1.197 108 E CA -2.491 53.893 56.400 -0.026 0.000 0.901 108 E CB 0.531 30.319 29.700 0.146 0.000 1.446 108 E HN -0.018 nan 8.360 nan 0.000 0.385 109 P HA 0.114 nan 4.420 nan 0.000 0.274 109 P C -0.172 177.050 177.300 -0.130 0.000 1.231 109 P CA -0.400 62.627 63.100 -0.122 0.000 0.790 109 P CB 1.341 32.982 31.700 -0.098 0.000 0.951 110 S N 1.284 116.870 115.700 -0.190 0.000 2.568 110 S HA 0.010 4.481 4.470 0.001 0.000 0.282 110 S C 1.505 176.022 174.600 -0.139 0.000 1.338 110 S CA -0.434 57.675 58.200 -0.153 0.000 1.045 110 S CB -0.440 62.646 63.200 -0.189 0.000 0.873 110 S HN 0.423 nan 8.310 nan 0.000 0.516 111 I N 4.424 124.939 120.570 -0.090 0.000 2.300 111 I HA -0.184 3.986 4.170 0.001 0.000 0.252 111 I C 1.602 177.670 176.117 -0.082 0.000 1.119 111 I CA 1.798 63.055 61.300 -0.071 0.000 1.384 111 I CB -0.123 37.849 38.000 -0.047 0.000 1.062 111 I HN 0.759 nan 8.210 nan 0.000 0.426 112 L N 0.091 121.250 121.223 -0.107 0.000 2.446 112 L HA 0.220 4.561 4.340 0.001 0.000 0.219 112 L C 1.326 178.112 176.870 -0.141 0.000 1.116 112 L CA 0.124 54.901 54.840 -0.104 0.000 0.844 112 L CB -0.661 41.344 42.059 -0.091 0.000 0.970 112 L HN 0.183 nan 8.230 nan 0.000 0.457 113 A N 0.985 123.656 122.820 -0.249 0.000 2.491 113 A HA -0.023 4.297 4.320 0.001 0.000 0.261 113 A C -0.007 177.516 177.584 -0.103 0.000 1.101 113 A CA -0.233 51.594 52.037 -0.351 0.000 0.772 113 A CB -0.143 18.460 19.000 -0.662 0.000 1.043 113 A HN 0.182 nan 8.150 nan 0.000 0.501 114 D N 3.880 124.298 120.400 0.030 0.000 2.451 114 D HA 0.073 4.713 4.640 0.001 0.000 0.254 114 D C -1.449 174.882 176.300 0.051 0.000 1.204 114 D CA -1.437 52.593 54.000 0.051 0.000 0.896 114 D CB 0.929 41.778 40.800 0.082 0.000 1.136 114 D HN 0.196 nan 8.370 nan 0.000 0.499 115 P HA -0.121 nan 4.420 nan 0.000 0.218 115 P C 0.941 178.244 177.300 0.005 0.000 1.148 115 P CA 0.921 64.030 63.100 0.014 0.000 0.822 115 P CB 0.341 32.049 31.700 0.015 0.000 0.784 116 E N -0.771 119.425 120.200 -0.005 0.000 2.216 116 E HA -0.028 4.322 4.350 0.001 0.000 0.192 116 E C 2.105 178.660 176.600 -0.074 0.000 0.988 116 E CA 0.602 56.982 56.400 -0.032 0.000 0.834 116 E CB -0.642 29.035 29.700 -0.037 0.000 0.772 116 E HN 0.327 nan 8.360 nan 0.000 0.479 117 L N 0.576 121.761 121.223 -0.064 0.000 2.056 117 L HA -0.150 4.190 4.340 0.001 0.000 0.207 117 L C 2.521 179.315 176.870 -0.127 0.000 1.078 117 L CA 1.102 55.838 54.840 -0.173 0.000 0.749 117 L CB -0.454 41.599 42.059 -0.010 0.000 0.901 117 L HN 0.069 nan 8.230 nan 0.000 0.433 118 A N -0.055 122.837 122.820 0.119 0.000 1.883 118 A HA -0.228 4.092 4.320 0.001 0.000 0.217 118 A C 2.487 179.876 177.584 -0.325 0.000 1.186 118 A CA 1.852 53.937 52.037 0.080 0.000 0.624 118 A CB -0.753 18.275 19.000 0.046 0.000 0.822 118 A HN 0.437 nan 8.150 nan 0.000 0.444 119 A N -1.653 120.945 122.820 -0.370 0.000 1.933 119 A HA -0.113 4.207 4.320 0.001 0.000 0.218 119 A C 2.142 179.564 177.584 -0.270 0.000 1.175 119 A CA 1.729 53.464 52.037 -0.503 0.000 0.628 119 A CB -0.774 18.155 19.000 -0.119 0.000 0.814 119 A HN 0.756 nan 8.150 nan 0.000 0.444 120 Y N -0.470 119.643 120.300 -0.312 0.000 2.163 120 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 120 Y C 1.905 177.677 175.900 -0.213 0.000 1.136 120 Y CA 1.818 59.739 58.100 -0.298 0.000 1.147 120 Y CB -0.485 37.705 38.460 -0.451 0.000 0.987 120 Y HN 0.265 nan 8.280 nan 0.000 0.509 121 F N 0.615 120.470 119.950 -0.159 0.000 2.171 121 F HA -0.077 4.451 4.527 0.001 0.000 0.300 121 F C 1.014 176.772 175.800 -0.070 0.000 1.090 121 F CA 1.617 59.515 58.000 -0.171 0.000 1.293 121 F CB -1.093 37.821 39.000 -0.143 0.000 1.013 121 F HN 0.013 nan 8.300 nan 0.000 0.486 122 D N 0.767 121.147 120.400 -0.033 0.000 3.082 122 D HA -0.229 4.411 4.640 0.001 0.000 0.234 122 D C -0.538 175.817 176.300 0.092 0.000 1.159 122 D CA 0.350 54.335 54.000 -0.026 0.000 0.875 122 D CB -1.186 39.639 40.800 0.041 0.000 0.946 122 D HN 0.231 nan 8.370 nan 0.000 0.411 123 I N 1.580 122.206 120.570 0.093 0.000 2.306 123 I HA 0.450 4.621 4.170 0.001 0.000 0.288 123 I C 1.632 177.791 176.117 0.071 0.000 1.036 123 I CA -0.332 61.003 61.300 0.058 0.000 1.221 123 I CB 1.492 39.494 38.000 0.005 0.000 1.385 123 I HN 0.241 nan 8.210 nan 0.000 0.472 124 G N 3.683 112.520 108.800 0.063 0.000 2.525 124 G HA2 0.399 4.359 3.960 0.001 0.000 0.287 124 G HA3 0.399 4.359 3.960 0.001 0.000 0.287 124 G C -0.149 174.797 174.900 0.077 0.000 1.350 124 G CA -0.172 44.970 45.100 0.070 0.000 1.039 124 G HN 0.724 nan 8.290 nan 0.000 0.513 125 D N -2.271 118.191 120.400 0.104 0.000 2.848 125 D HA -0.004 4.637 4.640 0.001 0.000 0.303 125 D C 0.838 177.197 176.300 0.098 0.000 1.665 125 D CA -0.294 53.828 54.000 0.203 0.000 0.807 125 D CB -0.202 40.876 40.800 0.464 0.000 1.288 125 D HN 0.376 nan 8.370 nan 0.000 0.441 126 E N 1.549 121.769 120.200 0.033 0.000 2.085 126 E HA -0.094 4.256 4.350 0.001 0.000 0.194 126 E C 1.979 178.562 176.600 -0.029 0.000 0.994 126 E CA 2.071 58.463 56.400 -0.013 0.000 0.801 126 E CB -0.352 29.336 29.700 -0.019 0.000 0.743 126 E HN 0.310 nan 8.360 nan 0.000 0.453 127 A N 0.257 123.068 122.820 -0.016 0.000 1.933 127 A HA -0.112 4.209 4.320 0.001 0.000 0.218 127 A C 2.343 179.877 177.584 -0.083 0.000 1.175 127 A CA 1.478 53.492 52.037 -0.038 0.000 0.628 127 A CB -0.613 18.375 19.000 -0.020 0.000 0.814 127 A HN 0.369 nan 8.150 nan 0.000 0.444 128 I N -0.666 119.847 120.570 -0.095 0.000 2.286 128 I HA -0.172 3.999 4.170 0.001 0.000 0.245 128 I C 2.304 178.240 176.117 -0.301 0.000 1.104 128 I CA 0.791 61.939 61.300 -0.254 0.000 1.397 128 I CB -0.235 37.574 38.000 -0.318 0.000 1.072 128 I HN 0.134 nan 8.210 nan 0.000 0.417 129 V N 0.750 120.553 119.914 -0.184 0.000 2.324 129 V HA -0.286 3.835 4.120 0.001 0.000 0.250 129 V C 2.489 178.496 176.094 -0.145 0.000 1.060 129 V CA 1.802 64.001 62.300 -0.167 0.000 1.042 129 V CB -0.632 31.121 31.823 -0.116 0.000 0.650 129 V HN 0.422 nan 8.190 nan 0.000 0.450 130 E N -0.472 119.659 120.200 -0.116 0.000 2.106 130 E HA -0.133 4.217 4.350 0.001 0.000 0.192 130 E C 2.272 178.811 176.600 -0.102 0.000 0.984 130 E CA 1.159 57.505 56.400 -0.090 0.000 0.806 130 E CB -0.629 29.032 29.700 -0.066 0.000 0.750 130 E HN 0.474 nan 8.360 nan 0.000 0.458 131 V N 1.091 120.924 119.914 -0.136 0.000 2.427 131 V HA -0.202 3.919 4.120 0.001 0.000 0.248 131 V C 2.259 178.263 176.094 -0.150 0.000 1.051 131 V CA 1.189 63.406 62.300 -0.138 0.000 1.048 131 V CB -0.281 31.446 31.823 -0.161 0.000 0.666 131 V HN 0.177 nan 8.190 nan 0.000 0.456 132 L N 0.343 121.442 121.223 -0.206 0.000 2.083 132 L HA -0.162 4.178 4.340 0.001 0.000 0.209 132 L C 2.457 179.272 176.870 -0.091 0.000 1.083 132 L CA 1.820 56.554 54.840 -0.176 0.000 0.752 132 L CB -0.852 41.067 42.059 -0.234 0.000 0.899 132 L HN 0.365 nan 8.230 nan 0.000 0.433 133 N N 0.206 118.857 118.700 -0.081 0.000 2.120 133 N HA -0.194 4.547 4.740 0.001 0.000 0.188 133 N C 1.896 177.387 175.510 -0.032 0.000 1.024 133 N CA 1.078 54.103 53.050 -0.042 0.000 0.852 133 N CB -0.300 38.161 38.487 -0.042 0.000 1.003 133 N HN 0.218 nan 8.380 nan 0.000 0.424 134 R N 0.489 120.962 120.500 -0.045 0.000 2.159 134 R HA 0.022 4.362 4.340 0.001 0.000 0.237 134 R C 1.117 177.402 176.300 -0.025 0.000 1.131 134 R CA 1.305 57.385 56.100 -0.034 0.000 0.982 134 R CB -0.030 30.244 30.300 -0.043 0.000 0.868 134 R HN 0.170 nan 8.270 nan 0.000 0.453 135 A N -0.804 121.999 122.820 -0.029 0.000 2.423 135 A HA 0.308 4.628 4.320 0.001 0.000 0.246 135 A C 0.030 177.618 177.584 0.008 0.000 1.278 135 A CA -0.318 51.710 52.037 -0.015 0.000 0.903 135 A CB 0.433 19.417 19.000 -0.027 0.000 0.997 135 A HN 0.187 nan 8.150 nan 0.000 0.510 141 E N 1.250 121.276 120.200 -0.290 0.000 2.400 141 E HA 0.353 4.704 4.350 0.001 0.000 0.232 141 E C -1.208 175.246 176.600 -0.244 0.000 0.988 141 E CA -0.406 55.884 56.400 -0.184 0.000 0.823 141 E CB 0.292 29.916 29.700 -0.127 0.000 1.246 141 E HN 0.320 nan 8.360 nan 0.000 0.441 142 Y N 1.440 121.751 120.300 0.019 0.000 2.320 142 Y HA 0.351 4.901 4.550 0.001 0.000 0.324 142 Y C -1.620 174.303 175.900 0.038 0.000 1.190 142 Y CA -2.196 55.910 58.100 0.010 0.000 1.215 142 Y CB 0.289 38.841 38.460 0.154 0.000 1.221 142 Y HN 0.321 nan 8.280 nan 0.000 0.486 143 P HA 0.058 nan 4.420 nan 0.000 0.269 143 P C -2.600 174.832 177.300 0.220 0.000 1.211 143 P CA -0.920 62.268 63.100 0.148 0.000 0.781 143 P CB -0.232 31.529 31.700 0.101 0.000 0.877 144 P HA 0.063 nan 4.420 nan 0.000 0.262 144 P C 0.995 178.425 177.300 0.217 0.000 1.182 144 P CA 1.361 64.555 63.100 0.157 0.000 0.761 144 P CB -0.009 31.761 31.700 0.116 0.000 0.795 145 G N 2.379 111.296 108.800 0.194 0.000 2.234 145 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 145 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 145 G C 1.074 176.145 174.900 0.284 0.000 0.987 145 G CA 0.192 45.429 45.100 0.227 0.000 0.625 145 G HN 0.582 nan 8.290 nan 0.000 0.532 146 W N 1.184 122.546 121.300 0.103 0.000 2.355 146 W HA 0.019 4.680 4.660 0.001 0.000 0.309 146 W C 2.419 178.927 176.519 -0.019 0.000 1.206 146 W CA 2.524 59.897 57.345 0.047 0.000 1.284 146 W CB -0.612 28.858 29.460 0.017 0.000 1.145 146 W HN 0.555 nan 8.180 nan 0.000 0.502 147 A N 1.745 124.555 122.820 -0.016 0.000 1.908 147 A HA -0.290 4.030 4.320 0.001 0.000 0.218 147 A C 2.063 179.566 177.584 -0.135 0.000 1.181 147 A CA 2.450 54.403 52.037 -0.141 0.000 0.627 147 A CB -1.110 17.875 19.000 -0.026 0.000 0.818 147 A HN 0.552 nan 8.150 nan 0.000 0.445 148 R N -0.536 119.933 120.500 -0.052 0.000 2.115 148 R HA -0.066 4.274 4.340 0.001 0.000 0.230 148 R C 2.093 178.486 176.300 0.155 0.000 1.111 148 R CA 1.326 57.433 56.100 0.010 0.000 0.976 148 R CB -0.433 29.855 30.300 -0.020 0.000 0.870 148 R HN 0.471 nan 8.270 nan 0.000 0.445 149 R N 0.767 121.319 120.500 0.088 0.000 2.073 149 R HA -0.056 4.285 4.340 0.001 0.000 0.234 149 R C 2.393 178.588 176.300 -0.176 0.000 1.134 149 R CA 1.668 57.778 56.100 0.016 0.000 0.952 149 R CB -0.463 29.734 30.300 -0.171 0.000 0.850 149 R HN 0.061 nan 8.270 nan 0.000 0.433 150 V N 0.899 120.547 119.914 -0.444 0.000 2.343 150 V HA -0.243 3.878 4.120 0.001 0.000 0.247 150 V C 1.960 177.928 176.094 -0.211 0.000 1.051 150 V CA 1.754 63.800 62.300 -0.424 0.000 1.036 150 V CB -0.563 30.920 31.823 -0.566 0.000 0.654 150 V HN 0.225 nan 8.190 nan 0.000 0.451 151 F N -0.119 119.652 119.950 -0.299 0.000 2.095 151 F HA -0.232 4.296 4.527 0.001 0.000 0.298 151 F C 2.045 177.654 175.800 -0.318 0.000 1.104 151 F CA 1.857 59.647 58.000 -0.350 0.000 1.232 151 F CB -0.417 38.285 39.000 -0.497 0.000 0.987 151 F HN 0.160 nan 8.300 nan 0.000 0.475 152 W N 0.162 121.439 121.300 -0.039 0.000 2.388 152 W HA -0.044 4.616 4.660 0.001 0.000 0.294 152 W C 2.633 179.040 176.519 -0.186 0.000 1.212 152 W CA 1.147 58.419 57.345 -0.121 0.000 1.271 152 W CB -0.796 28.708 29.460 0.074 0.000 1.126 152 W HN 0.104 nan 8.180 nan 0.000 0.535 153 A N 0.245 123.088 122.820 0.039 0.000 1.940 153 A HA -0.186 4.134 4.320 0.001 0.000 0.219 153 A C 1.915 179.444 177.584 -0.091 0.000 1.176 153 A CA 1.430 53.446 52.037 -0.035 0.000 0.631 153 A CB -0.955 17.995 19.000 -0.084 0.000 0.814 153 A HN 0.319 nan 8.150 nan 0.000 0.446 154 L N -1.200 119.914 121.223 -0.181 0.000 2.109 154 L HA -0.158 4.183 4.340 0.001 0.000 0.207 154 L C 2.720 179.453 176.870 -0.228 0.000 1.086 154 L CA 0.752 55.470 54.840 -0.203 0.000 0.760 154 L CB -0.420 41.495 42.059 -0.241 0.000 0.910 154 L HN 0.318 nan 8.230 nan 0.000 0.437 155 M N -0.581 118.810 119.600 -0.348 0.000 2.117 155 M HA -0.208 4.273 4.480 0.001 0.000 0.262 155 M C 2.213 178.499 176.300 -0.024 0.000 1.065 155 M CA 1.730 56.880 55.300 -0.250 0.000 1.114 155 M CB -1.037 31.373 32.600 -0.316 0.000 1.361 155 M HN 0.298 nan 8.290 nan 0.000 0.408 156 Q N -0.272 119.540 119.800 0.020 0.000 2.079 156 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 156 Q C 2.239 178.280 176.000 0.068 0.000 0.974 156 Q CA 1.676 57.527 55.803 0.080 0.000 0.840 156 Q CB -0.345 28.422 28.738 0.049 0.000 0.898 156 Q HN 0.573 nan 8.270 nan 0.000 0.430 157 A N 0.986 123.805 122.820 -0.001 0.000 1.908 157 A HA -0.144 4.177 4.320 0.001 0.000 0.218 157 A C 2.276 179.846 177.584 -0.024 0.000 1.181 157 A CA 1.724 53.748 52.037 -0.022 0.000 0.627 157 A CB -1.230 17.742 19.000 -0.045 0.000 0.818 157 A HN 0.485 nan 8.150 nan 0.000 0.445 158 G N -1.767 107.020 108.800 -0.023 0.000 2.402 158 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 158 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 158 G C 1.534 176.444 174.900 0.018 0.000 1.162 158 G CA 1.223 46.311 45.100 -0.020 0.000 0.777 158 G HN 0.582 nan 8.290 nan 0.000 0.539 159 Y N 1.831 122.109 120.300 -0.036 0.000 2.128 159 Y HA -0.153 4.398 4.550 0.001 0.000 0.284 159 Y C 2.737 178.626 175.900 -0.018 0.000 1.154 159 Y CA 2.093 60.182 58.100 -0.017 0.000 1.149 159 Y CB -0.092 38.364 38.460 -0.005 0.000 0.976 159 Y HN 0.187 nan 8.280 nan 0.000 0.505 160 E N 0.382 120.442 120.200 -0.233 0.000 2.110 160 E HA -0.190 4.161 4.350 0.001 0.000 0.193 160 E C 2.425 178.886 176.600 -0.231 0.000 0.988 160 E CA 1.118 57.342 56.400 -0.293 0.000 0.804 160 E CB -0.752 28.880 29.700 -0.113 0.000 0.745 160 E HN 0.596 nan 8.360 nan 0.000 0.458 161 A N 1.485 124.217 122.820 -0.147 0.000 1.902 161 A HA -0.061 4.260 4.320 0.001 0.000 0.217 161 A C 2.425 179.938 177.584 -0.118 0.000 1.181 161 A CA 1.978 53.951 52.037 -0.106 0.000 0.623 161 A CB -0.512 18.446 19.000 -0.069 0.000 0.818 161 A HN 0.270 nan 8.150 nan 0.000 0.443 162 A N -0.322 122.414 122.820 -0.141 0.000 1.898 162 A HA -0.136 4.184 4.320 0.001 0.000 0.216 162 A C 2.117 179.604 177.584 -0.162 0.000 1.181 162 A CA 1.893 53.861 52.037 -0.116 0.000 0.620 162 A CB -0.431 18.528 19.000 -0.069 0.000 0.819 162 A HN 0.527 nan 8.150 nan 0.000 0.442 163 K N -0.653 119.562 120.400 -0.307 0.000 2.147 163 K HA -0.190 4.131 4.320 0.001 0.000 0.205 163 K C 0.840 177.344 176.600 -0.160 0.000 1.049 163 K CA 1.550 57.667 56.287 -0.283 0.000 0.936 163 K CB -0.102 32.117 32.500 -0.468 0.000 0.722 163 K HN 0.347 nan 8.250 nan 0.000 0.446 164 D N -1.067 119.246 120.400 -0.144 0.000 2.336 164 D HA 0.075 4.716 4.640 0.001 0.000 0.228 164 D C 0.473 176.735 176.300 -0.064 0.000 1.120 164 D CA 0.734 54.680 54.000 -0.091 0.000 0.839 164 D CB 0.371 41.120 40.800 -0.084 0.000 0.932 164 D HN 0.441 nan 8.370 nan 0.000 0.509 165 G N 0.167 108.929 108.800 -0.062 0.000 2.176 165 G HA2 -0.243 3.718 3.960 0.001 0.000 0.232 165 G HA3 -0.243 3.718 3.960 0.001 0.000 0.232 165 G C 0.358 175.240 174.900 -0.030 0.000 0.986 165 G CA 0.055 45.131 45.100 -0.039 0.000 0.643 165 G HN 0.287 nan 8.290 nan 0.000 0.522 166 M N 1.075 120.654 119.600 -0.036 0.000 2.314 166 M HA 0.372 4.853 4.480 0.001 0.000 0.342 166 M C -2.148 174.145 176.300 -0.011 0.000 1.171 166 M CA -1.682 53.604 55.300 -0.023 0.000 1.098 166 M CB 0.774 33.357 32.600 -0.028 0.000 1.559 166 M HN -0.105 nan 8.290 nan 0.000 0.459 167 P HA 0.128 nan 4.420 nan 0.000 0.268 167 P C 0.470 177.789 177.300 0.032 0.000 1.205 167 P CA 0.119 63.234 63.100 0.025 0.000 0.771 167 P CB 0.411 32.136 31.700 0.041 0.000 0.858 168 R N 2.071 122.598 120.500 0.045 0.000 2.096 168 R HA -0.225 4.116 4.340 0.001 0.000 0.235 168 R C 2.089 178.425 176.300 0.060 0.000 1.127 168 R CA 2.461 58.590 56.100 0.047 0.000 0.968 168 R CB -2.353 27.981 30.300 0.058 0.000 0.861 168 R HN 0.703 nan 8.270 nan 0.000 0.440 169 H N 0.524 119.595 119.070 0.002 0.000 2.357 169 H HA -0.019 4.538 4.556 0.001 0.000 0.301 169 H C 2.224 177.551 175.328 -0.002 0.000 1.082 169 H CA 2.094 58.143 56.048 0.001 0.000 1.342 169 H CB 0.092 29.855 29.762 0.002 0.000 1.389 169 H HN 0.640 nan 8.280 nan 0.000 0.511 170 Q N -0.317 119.470 119.800 -0.021 0.000 2.170 170 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 170 Q C 2.376 178.318 176.000 -0.097 0.000 0.976 170 Q CA 1.599 57.360 55.803 -0.071 0.000 0.858 170 Q CB 0.095 28.830 28.738 -0.005 0.000 0.907 170 Q HN 0.564 nan 8.270 nan 0.000 0.433 171 I N -0.237 120.292 120.570 -0.069 0.000 2.233 171 I HA -0.231 3.940 4.170 0.001 0.000 0.243 171 I C 2.222 178.288 176.117 -0.086 0.000 1.093 171 I CA 0.695 61.957 61.300 -0.063 0.000 1.380 171 I CB -0.287 37.691 38.000 -0.038 0.000 1.067 171 I HN 0.009 nan 8.210 nan 0.000 0.413 172 V N 1.028 120.881 119.914 -0.101 0.000 2.287 172 V HA -0.326 3.794 4.120 0.001 0.000 0.248 172 V C 2.104 178.116 176.094 -0.135 0.000 1.053 172 V CA 2.153 64.389 62.300 -0.106 0.000 1.027 172 V CB -0.674 31.091 31.823 -0.096 0.000 0.646 172 V HN 0.406 nan 8.190 nan 0.000 0.447 173 D N 0.167 120.436 120.400 -0.218 0.000 2.144 173 D HA -0.121 4.520 4.640 0.001 0.000 0.199 173 D C 2.194 178.431 176.300 -0.105 0.000 0.984 173 D CA 1.626 55.517 54.000 -0.181 0.000 0.834 173 D CB -0.351 40.306 40.800 -0.238 0.000 0.955 173 D HN 0.456 nan 8.370 nan 0.000 0.465 174 A N 0.541 123.303 122.820 -0.096 0.000 1.898 174 A HA -0.114 4.206 4.320 0.001 0.000 0.216 174 A C 2.371 179.918 177.584 -0.062 0.000 1.181 174 A CA 0.822 52.819 52.037 -0.066 0.000 0.620 174 A CB -0.663 18.302 19.000 -0.059 0.000 0.819 174 A HN 0.187 nan 8.150 nan 0.000 0.442 175 I N -0.704 119.822 120.570 -0.074 0.000 2.226 175 I HA -0.272 3.898 4.170 0.001 0.000 0.245 175 I C 2.627 178.710 176.117 -0.057 0.000 1.100 175 I CA 1.106 62.358 61.300 -0.080 0.000 1.374 175 I CB -0.286 37.650 38.000 -0.107 0.000 1.057 175 I HN 0.262 nan 8.210 nan 0.000 0.413 176 M N -0.032 119.539 119.600 -0.049 0.000 2.117 176 M HA -0.166 4.315 4.480 0.001 0.000 0.262 176 M C 2.430 178.718 176.300 -0.020 0.000 1.065 176 M CA 1.970 57.254 55.300 -0.028 0.000 1.114 176 M CB -1.539 31.042 32.600 -0.032 0.000 1.361 176 M HN 0.226 nan 8.290 nan 0.000 0.408 177 T N 0.283 114.821 114.554 -0.026 0.000 2.777 177 T HA -0.062 4.289 4.350 0.001 0.000 0.266 177 T C 2.095 176.790 174.700 -0.008 0.000 1.040 177 T CA 1.636 63.727 62.100 -0.015 0.000 1.141 177 T CB -0.148 68.709 68.868 -0.018 0.000 0.868 177 T HN 0.345 nan 8.240 nan 0.000 0.444 178 S N 1.425 117.115 115.700 -0.017 0.000 2.368 178 S HA 0.043 4.514 4.470 0.001 0.000 0.225 178 S C 2.025 176.622 174.600 -0.005 0.000 1.030 178 S CA 0.803 58.996 58.200 -0.013 0.000 0.999 178 S CB -0.459 62.723 63.200 -0.031 0.000 0.844 178 S HN 0.344 nan 8.310 nan 0.000 0.459 179 L N 1.137 122.354 121.223 -0.010 0.000 2.046 179 L HA -0.124 4.217 4.340 0.001 0.000 0.208 179 L C 2.821 179.704 176.870 0.023 0.000 1.077 179 L CA 1.635 56.477 54.840 0.003 0.000 0.747 179 L CB -0.842 41.224 42.059 0.013 0.000 0.896 179 L HN 0.497 nan 8.230 nan 0.000 0.432 180 T N -6.623 107.943 114.554 0.021 0.000 3.037 180 T HA 0.088 4.439 4.350 0.001 0.000 0.252 180 T C 1.486 176.209 174.700 0.039 0.000 1.073 180 T CA 0.742 62.860 62.100 0.030 0.000 1.091 180 T CB 0.422 69.301 68.868 0.019 0.000 0.935 180 T HN 0.136 nan 8.240 nan 0.000 0.488 181 S N -0.404 115.316 115.700 0.034 0.000 2.651 181 S HA 0.591 5.062 4.470 0.001 0.000 0.259 181 S C 1.081 175.706 174.600 0.042 0.000 1.073 181 S CA -0.101 58.121 58.200 0.035 0.000 1.090 181 S CB 0.837 64.050 63.200 0.022 0.000 1.042 181 S HN 1.059 nan 8.310 nan 0.000 0.581 182 G N 2.577 111.401 108.800 0.040 0.000 2.693 182 G HA2 -0.235 3.725 3.960 0.001 0.000 0.226 182 G HA3 -0.235 3.725 3.960 0.001 0.000 0.226 182 G C 0.369 175.284 174.900 0.026 0.000 1.354 182 G CA -0.017 45.108 45.100 0.042 0.000 0.873 182 G HN 0.773 nan 8.290 nan 0.000 0.562 183 I N -1.968 118.618 120.570 0.027 0.000 4.323 183 I HA 0.571 4.742 4.170 0.001 0.000 0.328 183 I C 0.752 176.880 176.117 0.018 0.000 1.310 183 I CA 0.316 61.627 61.300 0.017 0.000 1.186 183 I CB 0.250 38.258 38.000 0.012 0.000 1.130 183 I HN 0.793 nan 8.210 nan 0.000 0.411 184 I N -1.266 119.319 120.570 0.024 0.000 3.042 184 I HA 0.789 4.959 4.170 0.001 0.000 0.310 184 I C -0.409 175.722 176.117 0.023 0.000 1.117 184 I CA -0.390 60.923 61.300 0.021 0.000 1.003 184 I CB 2.033 40.045 38.000 0.021 0.000 1.228 184 I HN -0.188 nan 8.210 nan 0.000 0.443 185 T N 0.000 114.565 114.554 0.018 0.000 3.816 185 T HA 0.000 4.351 4.350 0.001 0.000 0.228 185 T CA 0.000 62.110 62.100 0.017 0.000 1.349 185 T CB 0.000 68.876 68.868 0.013 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658