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 2qir_1_A DATA FIRST_RESID 12 DATA SEQUENCE SVTLRLMTEH DLAMLYEWLN RSHIVEWWXX XXARPTLADV QEQYLPSVLA DATA SEQUENCE QESVTPYIAM LNGEPIGYAQ SYVALGSGDG WWEEETDPGV RGIDQLLANA DATA SEQUENCE SQLGKGLGTK LVRALVELLF NDPEVTKIQT DPSPSNLRAI RCYEKAGFER DATA SEQUENCE QGTVTTPDGP AVYMVQTRQA FERTRS 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.602 174.600 0.004 0.000 1.055 12 S CA 0.000 58.202 58.200 0.003 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 13 V N 4.051 123.966 119.914 0.002 0.000 2.465 13 V HA 0.758 4.868 4.120 -0.016 0.000 0.279 13 V C 0.938 177.033 176.094 0.001 0.000 1.045 13 V CA 0.289 62.590 62.300 0.000 0.000 0.938 13 V CB 1.132 32.951 31.823 -0.006 0.000 0.986 13 V HN 1.126 nan 8.190 nan 0.000 0.467 14 T N 3.074 117.632 114.554 0.006 0.000 2.910 14 T HA 0.856 5.197 4.350 -0.016 0.000 0.287 14 T C -0.825 173.877 174.700 0.003 0.000 1.050 14 T CA -0.891 61.210 62.100 0.002 0.000 1.011 14 T CB 1.724 70.600 68.868 0.013 0.000 1.195 14 T HN 0.292 nan 8.240 nan 0.000 0.540 15 L N 1.055 122.272 121.223 -0.010 0.000 2.386 15 L HA 0.713 5.044 4.340 -0.016 0.000 0.271 15 L C 0.016 176.926 176.870 0.067 0.000 0.993 15 L CA -1.110 53.731 54.840 0.001 0.000 0.819 15 L CB 2.105 44.076 42.059 -0.147 0.000 1.294 15 L HN 0.848 nan 8.230 nan 0.000 0.414 16 R N 2.538 123.118 120.500 0.134 0.000 2.803 16 R HA 0.750 5.080 4.340 -0.016 0.000 0.276 16 R C -1.131 175.304 176.300 0.226 0.000 0.978 16 R CA -0.993 55.200 56.100 0.154 0.000 0.939 16 R CB 1.301 31.666 30.300 0.108 0.000 1.179 16 R HN 0.386 nan 8.270 nan 0.000 0.472 17 L N 2.231 123.562 121.223 0.180 0.000 2.514 17 L HA 0.109 4.440 4.340 -0.016 0.000 0.280 17 L C 0.801 177.720 176.870 0.081 0.000 1.223 17 L CA 0.112 55.007 54.840 0.092 0.000 0.864 17 L CB 0.329 42.409 42.059 0.036 0.000 1.118 17 L HN 0.589 nan 8.230 nan 0.000 0.494 18 M N 2.691 122.321 119.600 0.049 0.000 2.233 18 M HA 0.213 4.684 4.480 -0.016 0.000 0.350 18 M C 0.239 176.573 176.300 0.057 0.000 1.176 18 M CA -0.098 55.253 55.300 0.085 0.000 1.150 18 M CB 1.041 33.727 32.600 0.143 0.000 1.530 18 M HN 0.806 nan 8.290 nan 0.000 0.459 19 T N -0.531 114.062 114.554 0.065 0.000 2.927 19 T HA 0.296 4.636 4.350 -0.016 0.000 0.286 19 T C 0.682 175.377 174.700 -0.008 0.000 1.040 19 T CA -0.776 61.353 62.100 0.048 0.000 1.010 19 T CB 1.365 70.311 68.868 0.130 0.000 1.177 19 T HN 0.836 nan 8.240 nan 0.000 0.546 20 E N -0.353 119.787 120.200 -0.100 0.000 2.130 20 E HA -0.264 4.077 4.350 -0.016 0.000 0.196 20 E C 1.448 177.919 176.600 -0.214 0.000 0.998 20 E CA 1.599 57.886 56.400 -0.189 0.000 0.806 20 E CB -0.316 29.210 29.700 -0.289 0.000 0.738 20 E HN 0.816 nan 8.360 nan 0.000 0.459 21 H N -0.315 118.741 119.070 -0.023 0.000 2.545 21 H HA -0.036 4.510 4.556 -0.016 0.000 0.282 21 H C 0.947 176.241 175.328 -0.058 0.000 1.020 21 H CA 1.130 57.157 56.048 -0.034 0.000 1.243 21 H CB 0.241 29.989 29.762 -0.022 0.000 1.377 21 H HN 0.173 nan 8.280 nan 0.000 0.581 22 D N -0.246 120.163 120.400 0.015 0.000 2.349 22 D HA 0.022 4.653 4.640 -0.016 0.000 0.214 22 D C 1.793 177.995 176.300 -0.163 0.000 1.063 22 D CA 0.087 54.043 54.000 -0.075 0.000 0.847 22 D CB 0.445 41.213 40.800 -0.052 0.000 0.933 22 D HN 0.381 nan 8.370 nan 0.000 0.513 23 L N 0.986 122.139 121.223 -0.117 0.000 2.046 23 L HA -0.135 4.195 4.340 -0.016 0.000 0.208 23 L C 2.578 179.366 176.870 -0.137 0.000 1.077 23 L CA 1.143 55.904 54.840 -0.131 0.000 0.747 23 L CB -0.334 41.675 42.059 -0.084 0.000 0.896 23 L HN -0.013 nan 8.230 nan 0.000 0.432 24 A N -0.322 122.436 122.820 -0.102 0.000 1.933 24 A HA -0.270 4.041 4.320 -0.016 0.000 0.218 24 A C 2.332 179.853 177.584 -0.105 0.000 1.175 24 A CA 1.919 53.933 52.037 -0.038 0.000 0.628 24 A CB -0.518 18.466 19.000 -0.026 0.000 0.814 24 A HN 0.454 nan 8.150 nan 0.000 0.444 25 M N -0.940 118.496 119.600 -0.273 0.000 2.132 25 M HA -0.105 4.366 4.480 -0.016 0.000 0.263 25 M C 2.033 177.773 176.300 -0.934 0.000 1.065 25 M CA 1.942 56.912 55.300 -0.549 0.000 1.122 25 M CB -0.195 32.057 32.600 -0.579 0.000 1.365 25 M HN 0.373 nan 8.290 nan 0.000 0.411 26 L N 0.205 120.967 121.223 -0.769 0.000 2.046 26 L HA -0.214 4.117 4.340 -0.016 0.000 0.208 26 L C 2.316 178.929 176.870 -0.429 0.000 1.077 26 L CA 1.944 56.364 54.840 -0.701 0.000 0.747 26 L CB -1.230 40.476 42.059 -0.588 0.000 0.896 26 L HN 0.535 nan 8.230 nan 0.000 0.432 27 Y N 0.565 120.633 120.300 -0.387 0.000 2.165 27 Y HA -0.279 4.261 4.550 -0.016 0.000 0.286 27 Y C 2.517 178.312 175.900 -0.176 0.000 1.155 27 Y CA 2.236 60.189 58.100 -0.245 0.000 1.164 27 Y CB -0.516 37.840 38.460 -0.174 0.000 0.978 27 Y HN 0.508 nan 8.280 nan 0.000 0.513 28 E N -0.533 119.379 120.200 -0.479 0.000 2.031 28 E HA -0.237 4.103 4.350 -0.016 0.000 0.193 28 E C 1.952 178.452 176.600 -0.166 0.000 0.994 28 E CA 1.725 57.869 56.400 -0.427 0.000 0.800 28 E CB -0.523 29.044 29.700 -0.223 0.000 0.752 28 E HN 0.576 nan 8.360 nan 0.000 0.447 29 W N 0.839 121.982 121.300 -0.261 0.000 2.321 29 W HA -0.147 4.500 4.660 -0.020 0.000 0.306 29 W C 2.148 178.477 176.519 -0.317 0.000 1.217 29 W CA 0.640 57.834 57.345 -0.252 0.000 1.257 29 W CB -1.000 28.309 29.460 -0.252 0.000 1.145 29 W HN 0.180 nan 8.180 nan 0.000 0.509 30 L N 0.309 121.456 121.223 -0.127 0.000 2.622 30 L HA -0.107 4.224 4.340 -0.016 0.000 0.233 30 L C 0.744 177.535 176.870 -0.131 0.000 1.156 30 L CA 0.807 55.533 54.840 -0.189 0.000 0.866 30 L CB -0.751 41.169 42.059 -0.231 0.000 0.980 30 L HN -0.017 nan 8.230 nan 0.000 0.448 31 N N -0.871 117.729 118.700 -0.167 0.000 2.184 31 N HA 0.113 4.844 4.740 -0.016 0.000 0.206 31 N C -0.067 175.382 175.510 -0.103 0.000 1.151 31 N CA -0.207 52.758 53.050 -0.142 0.000 0.878 31 N CB 0.511 38.861 38.487 -0.230 0.000 1.014 31 N HN 0.114 nan 8.380 nan 0.000 0.512 32 R N 0.507 120.946 120.500 -0.101 0.000 2.438 32 R HA 0.112 4.442 4.340 -0.016 0.000 0.287 32 R C 1.145 177.387 176.300 -0.097 0.000 1.077 32 R CA -0.006 56.054 56.100 -0.066 0.000 1.034 32 R CB 0.796 31.075 30.300 -0.035 0.000 0.993 32 R HN 0.210 nan 8.270 nan 0.000 0.459 33 S N 1.704 117.400 115.700 -0.006 0.000 2.453 33 S HA -0.174 4.286 4.470 -0.016 0.000 0.231 33 S C 1.717 176.318 174.600 0.002 0.000 1.005 33 S CA 1.221 59.414 58.200 -0.011 0.000 0.949 33 S CB -0.379 62.826 63.200 0.008 0.000 0.774 33 S HN 0.893 nan 8.310 nan 0.000 0.510 34 H N 0.421 119.496 119.070 0.009 0.000 2.491 34 H HA 0.259 4.805 4.556 -0.016 0.000 0.290 34 H C 1.693 177.094 175.328 0.121 0.000 1.050 34 H CA 1.243 57.325 56.048 0.055 0.000 1.309 34 H CB -0.363 29.431 29.762 0.053 0.000 1.392 34 H HN 0.443 nan 8.280 nan 0.000 0.554 35 I N 0.179 120.491 120.570 -0.430 0.000 2.385 35 I HA -0.129 4.032 4.170 -0.016 0.000 0.244 35 I C 2.086 178.222 176.117 0.032 0.000 1.089 35 I CA 0.456 61.631 61.300 -0.208 0.000 1.410 35 I CB -0.030 37.738 38.000 -0.386 0.000 1.117 35 I HN 0.151 nan 8.210 nan 0.000 0.429 36 V N 2.130 122.026 119.914 -0.030 0.000 2.370 36 V HA -0.343 3.767 4.120 -0.016 0.000 0.252 36 V C 2.509 178.592 176.094 -0.018 0.000 1.068 36 V CA 2.551 64.861 62.300 0.017 0.000 1.061 36 V CB -1.100 30.709 31.823 -0.023 0.000 0.656 36 V HN 0.641 nan 8.190 nan 0.000 0.455 37 E N -1.068 119.051 120.200 -0.136 0.000 2.153 37 E HA -0.250 4.091 4.350 -0.016 0.000 0.194 37 E C 1.844 178.139 176.600 -0.509 0.000 0.988 37 E CA 1.854 58.020 56.400 -0.389 0.000 0.811 37 E CB -0.371 28.989 29.700 -0.566 0.000 0.746 37 E HN 0.770 nan 8.360 nan 0.000 0.466 38 W N -0.443 120.933 121.300 0.127 0.000 2.993 38 W HA 0.313 4.984 4.660 0.019 0.000 0.290 38 W C 1.085 177.720 176.519 0.193 0.000 1.203 38 W CA -1.128 56.306 57.345 0.147 0.000 1.582 38 W CB 0.232 29.787 29.460 0.158 0.000 1.033 38 W HN 0.038 nan 8.180 nan 0.000 0.594 45 R N 1.573 122.126 120.500 0.087 0.000 2.363 45 R HA 0.432 4.763 4.340 -0.016 0.000 0.297 45 R C -2.862 173.500 176.300 0.102 0.000 1.208 45 R CA -1.558 54.586 56.100 0.074 0.000 1.121 45 R CB 1.472 31.800 30.300 0.046 0.000 1.124 45 R HN 0.405 nan 8.270 nan 0.000 0.561 46 P HA 0.052 nan 4.420 nan 0.000 0.279 46 P C 0.010 177.445 177.300 0.225 0.000 1.239 46 P CA -0.254 62.944 63.100 0.164 0.000 0.789 46 P CB 1.103 32.917 31.700 0.191 0.000 0.933 47 T N -0.083 114.557 114.554 0.143 0.000 2.813 47 T HA 0.041 4.382 4.350 -0.016 0.000 0.297 47 T C 1.322 175.931 174.700 -0.151 0.000 1.036 47 T CA -0.681 61.465 62.100 0.076 0.000 1.044 47 T CB 0.283 69.149 68.868 -0.004 0.000 0.993 47 T HN 0.206 nan 8.240 nan 0.000 0.535 48 L N 1.653 122.459 121.223 -0.695 0.000 2.013 48 L HA -0.026 4.305 4.340 -0.016 0.000 0.212 48 L C 2.763 179.428 176.870 -0.343 0.000 1.073 48 L CA 2.550 56.839 54.840 -0.920 0.000 0.753 48 L CB -1.576 39.904 42.059 -0.965 0.000 0.890 48 L HN 0.941 nan 8.230 nan 0.000 0.432 49 A N -1.090 121.600 122.820 -0.217 0.000 1.933 49 A HA -0.219 4.091 4.320 -0.016 0.000 0.218 49 A C 1.997 179.552 177.584 -0.049 0.000 1.175 49 A CA 1.746 53.717 52.037 -0.110 0.000 0.628 49 A CB -0.834 18.118 19.000 -0.081 0.000 0.814 49 A HN 0.557 nan 8.150 nan 0.000 0.444 50 D N -0.068 120.320 120.400 -0.020 0.000 2.106 50 D HA -0.144 4.487 4.640 -0.016 0.000 0.191 50 D C 2.090 178.448 176.300 0.097 0.000 0.997 50 D CA 1.744 55.770 54.000 0.045 0.000 0.834 50 D CB -0.558 40.291 40.800 0.082 0.000 0.956 50 D HN 0.217 nan 8.370 nan 0.000 0.448 51 V N 0.825 120.801 119.914 0.103 0.000 2.343 51 V HA -0.257 3.854 4.120 -0.016 0.000 0.247 51 V C 2.479 178.653 176.094 0.135 0.000 1.051 51 V CA 1.672 64.077 62.300 0.176 0.000 1.036 51 V CB -0.528 31.325 31.823 0.051 0.000 0.654 51 V HN 0.224 nan 8.190 nan 0.000 0.451 52 Q N -0.452 119.359 119.800 0.018 0.000 2.119 52 Q HA -0.207 4.124 4.340 -0.016 0.000 0.201 52 Q C 2.274 178.281 176.000 0.011 0.000 0.972 52 Q CA 1.643 57.443 55.803 -0.005 0.000 0.847 52 Q CB -0.110 28.595 28.738 -0.056 0.000 0.903 52 Q HN 0.707 nan 8.270 nan 0.000 0.433 53 E N 0.376 120.582 120.200 0.010 0.000 2.112 53 E HA -0.156 4.184 4.350 -0.016 0.000 0.190 53 E C 1.933 178.528 176.600 -0.008 0.000 0.979 53 E CA 0.835 57.233 56.400 -0.002 0.000 0.814 53 E CB 0.157 29.853 29.700 -0.008 0.000 0.762 53 E HN 0.330 nan 8.360 nan 0.000 0.460 54 Q N -0.840 118.963 119.800 0.005 0.000 2.250 54 Q HA -0.001 4.330 4.340 -0.016 0.000 0.200 54 Q C 0.777 176.641 176.000 -0.226 0.000 0.941 54 Q CA 0.733 56.465 55.803 -0.118 0.000 0.872 54 Q CB 0.360 29.001 28.738 -0.160 0.000 0.965 54 Q HN 0.329 nan 8.270 nan 0.000 0.480 55 Y N -0.305 119.996 120.300 0.002 0.000 2.507 55 Y HA 0.187 4.726 4.550 -0.018 0.000 0.254 55 Y C 0.065 175.966 175.900 0.003 0.000 1.171 55 Y CA -0.745 57.362 58.100 0.011 0.000 1.238 55 Y CB 0.643 39.084 38.460 -0.031 0.000 1.148 55 Y HN 0.065 nan 8.280 nan 0.000 0.525 56 L N 2.917 124.195 121.223 0.091 0.000 2.513 56 L HA 0.104 4.435 4.340 -0.016 0.000 0.272 56 L C -1.688 175.201 176.870 0.032 0.000 1.187 56 L CA -1.349 53.514 54.840 0.039 0.000 0.895 56 L CB 0.774 42.834 42.059 0.002 0.000 1.147 56 L HN -0.095 nan 8.230 nan 0.000 0.483 57 P HA -0.222 nan 4.420 nan 0.000 0.216 57 P C 1.546 178.845 177.300 -0.001 0.000 1.154 57 P CA 1.977 65.087 63.100 0.017 0.000 0.865 57 P CB 0.048 31.750 31.700 0.003 0.000 0.789 58 S N -1.639 114.056 115.700 -0.007 0.000 2.402 58 S HA -0.098 4.363 4.470 -0.016 0.000 0.229 58 S C 1.952 176.545 174.600 -0.012 0.000 1.021 58 S CA 1.238 59.432 58.200 -0.010 0.000 0.974 58 S CB -1.595 61.598 63.200 -0.012 0.000 0.800 58 S HN -0.033 nan 8.310 nan 0.000 0.484 59 V N 1.986 121.892 119.914 -0.014 0.000 2.323 59 V HA -0.034 4.076 4.120 -0.016 0.000 0.244 59 V C 2.564 178.639 176.094 -0.032 0.000 1.041 59 V CA 1.553 63.839 62.300 -0.024 0.000 1.025 59 V CB -0.811 30.994 31.823 -0.030 0.000 0.656 59 V HN 0.445 nan 8.190 nan 0.000 0.451 60 L N 0.309 121.515 121.223 -0.028 0.000 2.042 60 L HA -0.210 4.121 4.340 -0.016 0.000 0.210 60 L C 2.752 179.612 176.870 -0.017 0.000 1.076 60 L CA 1.595 56.417 54.840 -0.029 0.000 0.749 60 L CB -0.832 41.232 42.059 0.007 0.000 0.893 60 L HN 0.382 nan 8.230 nan 0.000 0.432 61 A N -0.436 122.377 122.820 -0.011 0.000 1.997 61 A HA -0.261 4.050 4.320 -0.016 0.000 0.221 61 A C 2.186 179.768 177.584 -0.003 0.000 1.172 61 A CA 1.648 53.681 52.037 -0.007 0.000 0.645 61 A CB -0.392 18.604 19.000 -0.008 0.000 0.813 61 A HN 0.509 nan 8.150 nan 0.000 0.454 62 Q N -0.599 119.196 119.800 -0.008 0.000 2.297 62 Q HA -0.117 4.213 4.340 -0.016 0.000 0.204 62 Q C 0.721 176.719 176.000 -0.002 0.000 0.962 62 Q CA 1.316 57.117 55.803 -0.005 0.000 0.879 62 Q CB -0.205 28.527 28.738 -0.010 0.000 0.947 62 Q HN 0.808 nan 8.270 nan 0.000 0.462 63 E N 0.005 120.198 120.200 -0.011 0.000 2.451 63 E HA 0.141 4.482 4.350 -0.016 0.000 0.194 63 E C -0.267 176.342 176.600 0.014 0.000 1.027 63 E CA -0.117 56.276 56.400 -0.012 0.000 0.914 63 E CB 0.579 30.245 29.700 -0.057 0.000 1.054 63 E HN 0.013 nan 8.360 nan 0.000 0.461 64 S N -0.445 115.271 115.700 0.026 0.000 3.698 64 S HA -0.132 4.328 4.470 -0.016 0.000 0.338 64 S C -0.107 174.537 174.600 0.074 0.000 1.089 64 S CA 0.372 58.602 58.200 0.050 0.000 0.991 64 S CB -1.224 62.020 63.200 0.074 0.000 0.909 64 S HN 0.153 nan 8.310 nan 0.000 0.485 65 V N 1.515 121.457 119.914 0.046 0.000 2.435 65 V HA 0.559 4.670 4.120 -0.016 0.000 0.290 65 V C 0.517 176.617 176.094 0.010 0.000 1.030 65 V CA -0.392 61.946 62.300 0.064 0.000 0.881 65 V CB 2.081 33.933 31.823 0.049 0.000 0.983 65 V HN 0.370 nan 8.190 nan 0.000 0.445 66 T N 7.257 121.792 114.554 -0.031 0.000 2.791 66 T HA 0.436 4.776 4.350 -0.016 0.000 0.288 66 T C -2.718 171.748 174.700 -0.391 0.000 0.999 66 T CA -1.178 60.792 62.100 -0.217 0.000 0.952 66 T CB 1.756 70.454 68.868 -0.284 0.000 0.938 66 T HN 0.492 nan 8.240 nan 0.000 0.444 67 P HA 0.460 nan 4.420 nan 0.000 0.288 67 P C -1.493 175.528 177.300 -0.465 0.000 1.267 67 P CA -0.572 62.389 63.100 -0.230 0.000 0.815 67 P CB 0.822 32.641 31.700 0.197 0.000 0.989 68 Y N 0.950 121.178 120.300 -0.119 0.000 2.576 68 Y HA 0.508 5.049 4.550 -0.017 0.000 0.346 68 Y C 0.339 176.239 175.900 0.001 0.000 1.018 68 Y CA -1.284 56.790 58.100 -0.043 0.000 1.050 68 Y CB 1.597 40.021 38.460 -0.059 0.000 1.280 68 Y HN 0.115 nan 8.280 nan 0.000 0.474 69 I N 2.021 122.744 120.570 0.255 0.000 2.378 69 I HA 0.463 4.623 4.170 -0.016 0.000 0.291 69 I C -0.040 176.188 176.117 0.186 0.000 0.992 69 I CA -0.966 60.487 61.300 0.255 0.000 1.154 69 I CB 1.107 39.252 38.000 0.241 0.000 1.315 69 I HN 0.764 nan 8.210 nan 0.000 0.448 70 A N 8.367 131.282 122.820 0.158 0.000 2.362 70 A HA 0.653 4.964 4.320 -0.016 0.000 0.276 70 A C -0.026 177.611 177.584 0.088 0.000 1.153 70 A CA -0.311 51.775 52.037 0.082 0.000 0.813 70 A CB 0.336 19.355 19.000 0.032 0.000 1.081 70 A HN 0.622 nan 8.150 nan 0.000 0.507 71 M N 2.212 121.850 119.600 0.062 0.000 2.436 71 M HA 0.578 5.049 4.480 -0.016 0.000 0.331 71 M C -1.174 175.146 176.300 0.033 0.000 1.135 71 M CA -0.788 54.548 55.300 0.060 0.000 0.987 71 M CB 1.206 33.842 32.600 0.060 0.000 1.687 71 M HN 0.592 nan 8.290 nan 0.000 0.445 72 L N 4.513 125.754 121.223 0.030 0.000 2.541 72 L HA 0.424 4.755 4.340 -0.016 0.000 0.266 72 L C -0.565 176.315 176.870 0.017 0.000 0.966 72 L CA 0.396 55.245 54.840 0.015 0.000 0.871 72 L CB 0.892 42.952 42.059 0.002 0.000 1.232 72 L HN 0.799 nan 8.230 nan 0.000 0.408 73 N N 4.127 122.836 118.700 0.015 0.000 2.727 73 N HA -0.207 4.524 4.740 -0.016 0.000 0.249 73 N C 0.998 176.520 175.510 0.021 0.000 1.048 73 N CA 1.497 54.556 53.050 0.015 0.000 0.714 73 N CB -1.064 37.429 38.487 0.010 0.000 0.959 73 N HN 1.316 nan 8.380 nan 0.000 0.544 74 G N -1.475 107.341 108.800 0.026 0.000 2.205 74 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.261 74 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.261 74 G C -0.242 174.684 174.900 0.043 0.000 0.980 74 G CA 0.678 45.797 45.100 0.032 0.000 0.632 74 G HN 0.458 nan 8.290 nan 0.000 0.533 75 E N 1.304 121.533 120.200 0.048 0.000 2.179 75 E HA 0.422 4.763 4.350 -0.016 0.000 0.275 75 E C -2.577 174.079 176.600 0.092 0.000 0.945 75 E CA -2.027 54.413 56.400 0.066 0.000 0.792 75 E CB 2.165 31.898 29.700 0.054 0.000 1.125 75 E HN 0.179 nan 8.360 nan 0.000 0.397 76 P HA 0.121 nan 4.420 nan 0.000 0.271 76 P C 0.458 177.877 177.300 0.198 0.000 1.226 76 P CA 0.168 63.411 63.100 0.239 0.000 0.765 76 P CB 0.303 32.222 31.700 0.364 0.000 0.835 77 I N 0.355 120.961 120.570 0.060 0.000 4.240 77 I HA 0.571 4.731 4.170 -0.016 0.000 0.331 77 I C 0.549 176.449 176.117 -0.361 0.000 1.381 77 I CA -0.246 60.971 61.300 -0.137 0.000 1.136 77 I CB 0.734 38.683 38.000 -0.084 0.000 1.137 77 I HN 0.365 nan 8.210 nan 0.000 0.411 78 G N 0.276 108.904 108.800 -0.286 0.000 2.441 78 G HA2 0.394 4.345 3.960 -0.016 0.000 0.294 78 G HA3 0.394 4.345 3.960 -0.016 0.000 0.294 78 G C -2.551 172.458 174.900 0.183 0.000 1.393 78 G CA -0.587 44.329 45.100 -0.307 0.000 0.796 78 G HN 0.073 nan 8.290 nan 0.000 0.494 79 Y N 0.174 120.513 120.300 0.064 0.000 2.462 79 Y HA 0.803 5.345 4.550 -0.014 0.000 0.346 79 Y C -0.198 175.789 175.900 0.145 0.000 0.976 79 Y CA -0.221 57.988 58.100 0.182 0.000 1.044 79 Y CB 2.008 40.556 38.460 0.147 0.000 1.230 79 Y HN 1.200 nan 8.280 nan 0.000 0.455 80 A N 4.509 126.990 122.820 -0.565 0.000 2.566 80 A HA 0.779 5.090 4.320 -0.016 0.000 0.292 80 A C -1.794 175.557 177.584 -0.388 0.000 1.112 80 A CA -0.885 50.981 52.037 -0.284 0.000 0.707 80 A CB 2.104 21.096 19.000 -0.013 0.000 1.302 80 A HN 0.749 nan 8.150 nan 0.000 0.409 81 Q N 0.219 120.038 119.800 0.031 0.000 2.315 81 Q HA 0.589 4.920 4.340 -0.016 0.000 0.273 81 Q C -0.902 175.245 176.000 0.244 0.000 1.053 81 Q CA -0.611 55.283 55.803 0.153 0.000 0.817 81 Q CB 2.495 31.412 28.738 0.299 0.000 1.326 81 Q HN 0.956 nan 8.270 nan 0.000 0.423 82 S N 1.046 116.902 115.700 0.259 0.000 2.568 82 S HA 0.838 5.298 4.470 -0.016 0.000 0.302 82 S C -1.106 173.565 174.600 0.119 0.000 1.082 82 S CA -0.560 57.711 58.200 0.118 0.000 1.009 82 S CB 1.034 64.313 63.200 0.132 0.000 1.069 82 S HN 0.586 nan 8.310 nan 0.000 0.500 83 Y N -1.562 118.731 120.300 -0.012 0.000 2.544 83 Y HA 0.706 5.247 4.550 -0.015 0.000 0.342 83 Y C -1.400 174.477 175.900 -0.038 0.000 1.062 83 Y CA -1.651 56.435 58.100 -0.024 0.000 1.023 83 Y CB 0.621 39.064 38.460 -0.029 0.000 1.308 83 Y HN 0.452 nan 8.280 nan 0.000 0.457 84 V N 3.845 123.838 119.914 0.132 0.000 2.405 84 V HA 0.333 4.444 4.120 -0.016 0.000 0.264 84 V C 1.215 177.438 176.094 0.216 0.000 1.048 84 V CA 0.503 62.850 62.300 0.078 0.000 0.966 84 V CB 0.026 31.888 31.823 0.065 0.000 1.015 84 V HN 1.143 nan 8.190 nan 0.000 0.477 85 A N 5.118 128.023 122.820 0.142 0.000 1.883 85 A HA -0.170 4.141 4.320 -0.016 0.000 0.217 85 A C 1.917 179.675 177.584 0.291 0.000 1.186 85 A CA 1.841 54.020 52.037 0.237 0.000 0.624 85 A CB -0.475 18.480 19.000 -0.076 0.000 0.822 85 A HN 0.752 nan 8.150 nan 0.000 0.444 86 L N 0.051 121.379 121.223 0.176 0.000 2.187 86 L HA -0.054 4.276 4.340 -0.016 0.000 0.213 86 L C 2.062 179.028 176.870 0.159 0.000 1.100 86 L CA 1.897 56.834 54.840 0.162 0.000 0.765 86 L CB -0.598 41.521 42.059 0.101 0.000 0.904 86 L HN 0.311 nan 8.230 nan 0.000 0.437 87 G N -2.531 106.362 108.800 0.155 0.000 3.181 87 G HA2 0.014 3.965 3.960 -0.016 0.000 0.219 87 G HA3 0.014 3.965 3.960 -0.016 0.000 0.219 87 G C 1.301 176.281 174.900 0.133 0.000 1.182 87 G CA 0.525 45.700 45.100 0.124 0.000 0.791 87 G HN 0.396 nan 8.290 nan 0.000 0.537 88 S N -0.098 115.718 115.700 0.195 0.000 2.371 88 S HA 0.346 4.806 4.470 -0.016 0.000 0.221 88 S C 1.816 176.502 174.600 0.143 0.000 1.036 88 S CA 0.664 58.968 58.200 0.172 0.000 0.965 88 S CB -0.169 63.233 63.200 0.337 0.000 0.845 88 S HN 1.083 nan 8.310 nan 0.000 0.475 89 G N 2.344 111.243 108.800 0.165 0.000 2.633 89 G HA2 -0.349 3.601 3.960 -0.016 0.000 0.263 89 G HA3 -0.349 3.601 3.960 -0.016 0.000 0.263 89 G C -0.323 174.681 174.900 0.174 0.000 1.310 89 G CA 0.239 45.416 45.100 0.129 0.000 0.914 89 G HN 0.950 nan 8.290 nan 0.000 0.569 90 D N -1.426 119.040 120.400 0.110 0.000 2.916 90 D HA 0.281 4.912 4.640 -0.016 0.000 0.209 90 D C 1.636 177.916 176.300 -0.034 0.000 1.255 90 D CA 2.321 56.362 54.000 0.068 0.000 0.627 90 D CB -1.174 39.675 40.800 0.081 0.000 0.959 90 D HN 2.645 nan 8.370 nan 0.000 0.393 91 G N -1.951 106.788 108.800 -0.103 0.000 2.176 91 G HA2 -0.323 3.628 3.960 -0.016 0.000 0.253 91 G HA3 -0.323 3.628 3.960 -0.016 0.000 0.253 91 G C 0.011 174.638 174.900 -0.454 0.000 0.979 91 G CA -0.080 44.849 45.100 -0.285 0.000 0.641 91 G HN 0.444 nan 8.290 nan 0.000 0.530 92 W N 0.494 121.626 121.300 -0.281 0.000 2.322 92 W HA 0.561 5.209 4.660 -0.020 0.000 0.307 92 W C 0.698 176.997 176.519 -0.367 0.000 1.220 92 W CA -0.081 56.930 57.345 -0.556 0.000 1.210 92 W CB -0.062 29.118 29.460 -0.466 0.000 1.223 92 W HN 0.324 nan 8.180 nan 0.000 0.511 93 W N 2.962 124.389 121.300 0.211 0.000 6.351 93 W HA -0.290 4.360 4.660 -0.016 0.000 0.403 93 W C 1.099 177.670 176.519 0.086 0.000 1.540 93 W CA -0.041 57.392 57.345 0.147 0.000 1.055 93 W CB -1.388 28.205 29.460 0.222 0.000 2.721 93 W HN 0.388 nan 8.180 nan 0.000 1.542 94 E N 0.795 121.068 120.200 0.121 0.000 2.268 94 E HA -0.154 4.187 4.350 -0.016 0.000 0.195 94 E C 1.772 178.423 176.600 0.085 0.000 0.995 94 E CA 1.316 57.760 56.400 0.074 0.000 0.836 94 E CB 0.048 29.743 29.700 -0.009 0.000 0.763 94 E HN 0.498 nan 8.360 nan 0.000 0.491 95 E N 0.534 120.796 120.200 0.104 0.000 2.474 95 E HA 0.005 4.345 4.350 -0.016 0.000 0.195 95 E C 0.252 176.909 176.600 0.095 0.000 1.039 95 E CA -0.006 56.440 56.400 0.076 0.000 0.881 95 E CB 0.137 29.864 29.700 0.045 0.000 0.970 95 E HN 0.094 nan 8.360 nan 0.000 0.486 96 E N 1.177 121.467 120.200 0.150 0.000 2.360 96 E HA 0.036 4.377 4.350 -0.016 0.000 0.269 96 E C 0.800 177.457 176.600 0.096 0.000 1.022 96 E CA 0.250 56.730 56.400 0.132 0.000 0.887 96 E CB 0.781 30.591 29.700 0.183 0.000 0.990 96 E HN 0.045 nan 8.360 nan 0.000 0.426 97 T N -0.118 114.478 114.554 0.070 0.000 2.975 97 T HA 0.145 4.486 4.350 -0.016 0.000 0.261 97 T C 0.064 174.793 174.700 0.048 0.000 0.984 97 T CA -0.346 61.787 62.100 0.055 0.000 0.911 97 T CB 0.122 69.015 68.868 0.043 0.000 1.127 97 T HN 0.303 nan 8.240 nan 0.000 0.514 98 D N 3.380 123.808 120.400 0.048 0.000 2.359 98 D HA 0.322 4.953 4.640 -0.016 0.000 0.230 98 D C -1.495 174.824 176.300 0.033 0.000 1.118 98 D CA -2.605 51.416 54.000 0.036 0.000 0.844 98 D CB 2.009 42.828 40.800 0.033 0.000 1.059 98 D HN -0.003 nan 8.370 nan 0.000 0.493 99 P HA 0.001 nan 4.420 nan 0.000 0.228 99 P C 1.116 178.423 177.300 0.011 0.000 1.151 99 P CA 0.414 63.530 63.100 0.027 0.000 0.770 99 P CB 0.298 32.014 31.700 0.026 0.000 0.786 100 G N -0.040 108.766 108.800 0.009 0.000 2.712 100 G HA2 0.053 4.003 3.960 -0.016 0.000 0.212 100 G HA3 0.053 4.003 3.960 -0.016 0.000 0.212 100 G C 0.493 175.376 174.900 -0.028 0.000 1.142 100 G CA -0.029 45.071 45.100 -0.000 0.000 0.789 100 G HN 0.159 nan 8.290 nan 0.000 0.535 101 V N 1.969 121.861 119.914 -0.036 0.000 2.555 101 V HA 0.355 4.466 4.120 -0.016 0.000 0.286 101 V C 0.055 176.050 176.094 -0.166 0.000 1.044 101 V CA -0.365 61.882 62.300 -0.087 0.000 1.026 101 V CB 0.956 32.741 31.823 -0.063 0.000 0.981 101 V HN 0.182 nan 8.190 nan 0.000 0.480 102 R N 2.824 123.166 120.500 -0.264 0.000 2.711 102 R HA 0.701 5.032 4.340 -0.016 0.000 0.284 102 R C 0.082 176.017 176.300 -0.608 0.000 0.968 102 R CA -0.429 55.430 56.100 -0.402 0.000 0.924 102 R CB 2.136 32.222 30.300 -0.357 0.000 1.162 102 R HN 0.858 nan 8.270 nan 0.000 0.465 103 G N 1.367 109.478 108.800 -1.148 0.000 2.454 103 G HA2 0.705 4.655 3.960 -0.016 0.000 0.329 103 G HA3 0.705 4.655 3.960 -0.016 0.000 0.329 103 G C -0.392 173.969 174.900 -0.899 0.000 1.177 103 G CA -0.716 43.596 45.100 -1.313 0.000 0.951 103 G HN 0.572 nan 8.290 nan 0.000 0.485 104 I N -1.720 118.614 120.570 -0.392 0.000 2.828 104 I HA 0.717 4.878 4.170 -0.016 0.000 0.302 104 I C -1.550 174.611 176.117 0.073 0.000 1.101 104 I CA -1.052 60.181 61.300 -0.112 0.000 1.031 104 I CB 2.945 40.877 38.000 -0.113 0.000 1.231 104 I HN 0.246 nan 8.210 nan 0.000 0.427 105 D N 4.064 124.592 120.400 0.213 0.000 2.645 105 D HA 0.450 5.081 4.640 -0.016 0.000 0.228 105 D C -1.389 175.173 176.300 0.436 0.000 1.148 105 D CA -0.129 54.061 54.000 0.317 0.000 0.860 105 D CB 2.499 43.460 40.800 0.268 0.000 1.548 105 D HN 0.673 nan 8.370 nan 0.000 0.460 106 Q N 0.362 120.498 119.800 0.559 0.000 2.702 106 Q HA 0.554 4.885 4.340 -0.016 0.000 0.289 106 Q C -2.055 174.185 176.000 0.400 0.000 0.923 106 Q CA -0.889 55.166 55.803 0.421 0.000 0.787 106 Q CB 1.748 30.597 28.738 0.185 0.000 1.476 106 Q HN 0.489 nan 8.270 nan 0.000 0.402 107 L N -1.749 119.565 121.223 0.153 0.000 2.465 107 L HA 0.739 5.070 4.340 -0.016 0.000 0.257 107 L C -1.592 175.238 176.870 -0.067 0.000 0.988 107 L CA -0.935 53.925 54.840 0.032 0.000 0.827 107 L CB 1.740 43.697 42.059 -0.170 0.000 1.397 107 L HN 0.616 nan 8.230 nan 0.000 0.410 108 L N 2.076 123.255 121.223 -0.074 0.000 2.295 108 L HA 0.696 5.027 4.340 -0.016 0.000 0.285 108 L C 1.327 178.066 176.870 -0.218 0.000 1.035 108 L CA -0.343 54.405 54.840 -0.154 0.000 0.806 108 L CB 1.938 43.945 42.059 -0.087 0.000 1.214 108 L HN 1.045 nan 8.230 nan 0.000 0.426 109 A N 3.174 125.653 122.820 -0.568 0.000 1.930 109 A HA -0.019 4.291 4.320 -0.016 0.000 0.217 109 A C 0.691 178.084 177.584 -0.319 0.000 1.175 109 A CA 0.980 52.474 52.037 -0.905 0.000 0.627 109 A CB -0.207 17.648 19.000 -1.908 0.000 0.815 109 A HN 0.752 nan 8.150 nan 0.000 0.443 110 N N -0.484 118.070 118.700 -0.244 0.000 2.446 110 N HA 0.470 5.200 4.740 -0.016 0.000 0.265 110 N C 0.730 176.033 175.510 -0.346 0.000 0.975 110 N CA 0.515 53.444 53.050 -0.202 0.000 0.928 110 N CB 1.712 40.106 38.487 -0.156 0.000 1.160 110 N HN 0.184 nan 8.380 nan 0.000 0.495 111 A N 2.119 124.593 122.820 -0.575 0.000 1.986 111 A HA -0.203 4.107 4.320 -0.016 0.000 0.220 111 A C 1.988 179.394 177.584 -0.297 0.000 1.171 111 A CA 2.069 53.709 52.037 -0.662 0.000 0.640 111 A CB -0.470 18.213 19.000 -0.528 0.000 0.811 111 A HN 0.679 nan 8.150 nan 0.000 0.451 112 S N -1.281 114.300 115.700 -0.197 0.000 2.603 112 S HA -0.055 4.406 4.470 -0.016 0.000 0.229 112 S C 1.312 175.847 174.600 -0.108 0.000 0.972 112 S CA 1.084 59.211 58.200 -0.122 0.000 0.935 112 S CB -0.194 62.955 63.200 -0.086 0.000 0.769 112 S HN 0.695 nan 8.310 nan 0.000 0.536 113 Q N 0.133 119.852 119.800 -0.134 0.000 2.194 113 Q HA 0.419 4.750 4.340 -0.016 0.000 0.214 113 Q C -0.388 175.551 176.000 -0.102 0.000 0.838 113 Q CA -0.258 55.481 55.803 -0.105 0.000 0.972 113 Q CB 0.529 29.204 28.738 -0.105 0.000 1.131 113 Q HN 0.524 nan 8.270 nan 0.000 0.498 114 L N 0.276 121.428 121.223 -0.119 0.000 2.439 114 L HA 0.223 4.554 4.340 -0.016 0.000 0.269 114 L C 1.126 177.957 176.870 -0.064 0.000 1.179 114 L CA 0.409 55.196 54.840 -0.089 0.000 0.828 114 L CB 0.424 42.428 42.059 -0.092 0.000 1.106 114 L HN 0.400 nan 8.230 nan 0.000 0.467 115 G N 2.059 110.826 108.800 -0.055 0.000 2.249 115 G HA2 -0.305 3.645 3.960 -0.016 0.000 0.273 115 G HA3 -0.305 3.645 3.960 -0.016 0.000 0.273 115 G C 0.516 175.391 174.900 -0.041 0.000 1.036 115 G CA 0.380 45.453 45.100 -0.046 0.000 0.824 115 G HN 0.769 nan 8.290 nan 0.000 0.504 116 K N -0.649 119.724 120.400 -0.045 0.000 2.564 116 K HA 0.456 4.767 4.320 -0.016 0.000 0.205 116 K C 1.657 178.237 176.600 -0.034 0.000 1.053 116 K CA -0.007 56.258 56.287 -0.037 0.000 1.072 116 K CB 0.878 33.354 32.500 -0.039 0.000 0.822 116 K HN 1.176 nan 8.250 nan 0.000 0.497 117 G N 1.480 110.258 108.800 -0.037 0.000 2.184 117 G HA2 -0.317 3.633 3.960 -0.016 0.000 0.264 117 G HA3 -0.317 3.633 3.960 -0.016 0.000 0.264 117 G C 0.860 175.741 174.900 -0.032 0.000 0.975 117 G CA 0.298 45.379 45.100 -0.031 0.000 0.642 117 G HN 0.292 nan 8.290 nan 0.000 0.536 118 L N 0.470 121.669 121.223 -0.040 0.000 2.141 118 L HA 0.103 4.434 4.340 -0.016 0.000 0.209 118 L C 3.063 179.907 176.870 -0.043 0.000 1.094 118 L CA 1.525 56.342 54.840 -0.039 0.000 0.763 118 L CB -0.703 41.328 42.059 -0.048 0.000 0.908 118 L HN 0.338 nan 8.230 nan 0.000 0.437 119 G N -0.628 108.136 108.800 -0.059 0.000 2.422 119 G HA2 -0.221 3.730 3.960 -0.016 0.000 0.218 119 G HA3 -0.221 3.730 3.960 -0.016 0.000 0.218 119 G C 1.595 176.458 174.900 -0.061 0.000 1.146 119 G CA 1.229 46.283 45.100 -0.076 0.000 0.769 119 G HN 0.253 nan 8.290 nan 0.000 0.547 120 T N 0.739 115.266 114.554 -0.045 0.000 2.777 120 T HA -0.053 4.288 4.350 -0.016 0.000 0.266 120 T C 2.382 177.095 174.700 0.022 0.000 1.040 120 T CA 1.455 63.552 62.100 -0.005 0.000 1.141 120 T CB -0.133 68.735 68.868 -0.001 0.000 0.868 120 T HN 0.321 nan 8.240 nan 0.000 0.444 121 K N 0.845 121.249 120.400 0.007 0.000 2.057 121 K HA 0.060 4.370 4.320 -0.016 0.000 0.207 121 K C 2.247 178.855 176.600 0.012 0.000 1.049 121 K CA 0.839 57.134 56.287 0.013 0.000 0.931 121 K CB -0.381 32.120 32.500 0.002 0.000 0.714 121 K HN 0.223 nan 8.250 nan 0.000 0.440 122 L N 1.058 122.280 121.223 -0.003 0.000 1.989 122 L HA -0.238 4.092 4.340 -0.016 0.000 0.211 122 L C 2.147 179.021 176.870 0.006 0.000 1.071 122 L CA 1.411 56.245 54.840 -0.010 0.000 0.749 122 L CB -0.246 41.801 42.059 -0.019 0.000 0.890 122 L HN 0.001 nan 8.230 nan 0.000 0.431 123 V N 0.138 120.077 119.914 0.041 0.000 2.287 123 V HA -0.315 3.795 4.120 -0.016 0.000 0.248 123 V C 2.676 178.846 176.094 0.128 0.000 1.053 123 V CA 2.090 64.459 62.300 0.115 0.000 1.027 123 V CB -0.810 31.132 31.823 0.198 0.000 0.646 123 V HN 0.472 nan 8.190 nan 0.000 0.447 124 R N 0.091 120.663 120.500 0.119 0.000 2.091 124 R HA -0.180 4.151 4.340 -0.016 0.000 0.238 124 R C 2.435 178.788 176.300 0.088 0.000 1.136 124 R CA 1.593 57.770 56.100 0.128 0.000 0.959 124 R CB -0.675 29.691 30.300 0.111 0.000 0.856 124 R HN 0.559 nan 8.270 nan 0.000 0.437 125 A N 1.139 123.979 122.820 0.034 0.000 1.902 125 A HA -0.153 4.158 4.320 -0.016 0.000 0.217 125 A C 2.080 179.616 177.584 -0.081 0.000 1.181 125 A CA 1.059 53.089 52.037 -0.012 0.000 0.623 125 A CB -0.369 18.612 19.000 -0.031 0.000 0.818 125 A HN 0.230 nan 8.150 nan 0.000 0.443 126 L N -0.261 120.898 121.223 -0.107 0.000 2.109 126 L HA -0.029 4.301 4.340 -0.016 0.000 0.207 126 L C 2.338 179.082 176.870 -0.209 0.000 1.086 126 L CA 1.606 56.320 54.840 -0.210 0.000 0.760 126 L CB -0.495 41.452 42.059 -0.186 0.000 0.910 126 L HN 0.130 nan 8.230 nan 0.000 0.437 127 V N 0.033 119.869 119.914 -0.130 0.000 2.287 127 V HA -0.322 3.789 4.120 -0.016 0.000 0.248 127 V C 2.600 178.456 176.094 -0.397 0.000 1.053 127 V CA 2.097 64.241 62.300 -0.260 0.000 1.027 127 V CB -0.671 31.104 31.823 -0.080 0.000 0.646 127 V HN 0.617 nan 8.190 nan 0.000 0.447 128 E N -0.042 120.051 120.200 -0.180 0.000 2.051 128 E HA -0.269 4.071 4.350 -0.016 0.000 0.192 128 E C 2.207 178.732 176.600 -0.126 0.000 0.991 128 E CA 1.655 57.989 56.400 -0.108 0.000 0.799 128 E CB -0.178 29.611 29.700 0.148 0.000 0.748 128 E HN 0.458 nan 8.360 nan 0.000 0.449 129 L N 0.942 122.083 121.223 -0.137 0.000 2.042 129 L HA -0.183 4.148 4.340 -0.016 0.000 0.210 129 L C 2.135 178.911 176.870 -0.158 0.000 1.076 129 L CA 1.665 56.426 54.840 -0.132 0.000 0.749 129 L CB -0.419 41.529 42.059 -0.185 0.000 0.893 129 L HN 0.228 nan 8.230 nan 0.000 0.432 130 L N -1.763 119.298 121.223 -0.269 0.000 2.093 130 L HA -0.158 4.172 4.340 -0.016 0.000 0.208 130 L C 2.228 178.903 176.870 -0.325 0.000 1.085 130 L CA 0.853 55.499 54.840 -0.323 0.000 0.755 130 L CB -0.522 41.261 42.059 -0.460 0.000 0.904 130 L HN 0.200 nan 8.230 nan 0.000 0.435 131 F N 0.151 119.918 119.950 -0.305 0.000 2.604 131 F HA -0.091 4.427 4.527 -0.015 0.000 0.298 131 F C 1.974 177.675 175.800 -0.164 0.000 1.131 131 F CA 0.716 58.534 58.000 -0.304 0.000 1.457 131 F CB -1.032 37.616 39.000 -0.586 0.000 1.095 131 F HN 0.164 nan 8.300 nan 0.000 0.574 132 N N -0.589 118.123 118.700 0.020 0.000 2.550 132 N HA -0.119 4.612 4.740 -0.016 0.000 0.186 132 N C 0.191 175.714 175.510 0.021 0.000 1.110 132 N CA 0.056 53.124 53.050 0.029 0.000 0.912 132 N CB -0.036 38.461 38.487 0.018 0.000 0.968 132 N HN 0.025 nan 8.380 nan 0.000 0.448 133 D N 1.112 121.515 120.400 0.005 0.000 2.352 133 D HA 0.055 4.686 4.640 -0.016 0.000 0.245 133 D C -1.533 174.787 176.300 0.033 0.000 1.224 133 D CA -2.408 51.597 54.000 0.009 0.000 0.879 133 D CB 1.163 41.954 40.800 -0.015 0.000 1.057 133 D HN 0.094 nan 8.370 nan 0.000 0.491 134 P HA -0.126 nan 4.420 nan 0.000 0.221 134 P C 0.641 177.963 177.300 0.036 0.000 1.145 134 P CA 0.904 64.026 63.100 0.037 0.000 0.795 134 P CB 0.408 32.123 31.700 0.025 0.000 0.775 135 E N -0.629 119.588 120.200 0.028 0.000 2.427 135 E HA 0.036 4.377 4.350 -0.016 0.000 0.196 135 E C 0.298 176.916 176.600 0.030 0.000 1.028 135 E CA -0.048 56.367 56.400 0.024 0.000 0.864 135 E CB 0.081 29.791 29.700 0.015 0.000 0.813 135 E HN 0.076 nan 8.360 nan 0.000 0.514 136 V N 1.795 121.735 119.914 0.043 0.000 2.555 136 V HA -0.029 4.081 4.120 -0.016 0.000 0.286 136 V C 1.364 177.547 176.094 0.149 0.000 1.044 136 V CA 0.729 63.059 62.300 0.051 0.000 1.026 136 V CB 1.344 33.154 31.823 -0.021 0.000 0.981 136 V HN 0.311 nan 8.190 nan 0.000 0.480 137 T N 1.258 115.885 114.554 0.121 0.000 3.018 137 T HA 0.278 4.619 4.350 -0.016 0.000 0.246 137 T C 0.431 175.258 174.700 0.211 0.000 1.026 137 T CA -0.030 62.148 62.100 0.130 0.000 1.081 137 T CB 0.406 69.309 68.868 0.057 0.000 0.970 137 T HN 0.479 nan 8.240 nan 0.000 0.475 138 K N 0.436 120.937 120.400 0.168 0.000 2.572 138 K HA 0.489 4.799 4.320 -0.016 0.000 0.263 138 K C -2.005 174.540 176.600 -0.091 0.000 0.932 138 K CA -0.877 55.475 56.287 0.107 0.000 0.838 138 K CB 1.804 34.329 32.500 0.041 0.000 1.366 138 K HN 0.012 nan 8.250 nan 0.000 0.425 139 I N 3.887 124.363 120.570 -0.158 0.000 2.412 139 I HA 0.290 4.451 4.170 -0.016 0.000 0.296 139 I C 0.031 176.103 176.117 -0.075 0.000 0.987 139 I CA -0.486 60.682 61.300 -0.221 0.000 1.180 139 I CB 1.286 39.126 38.000 -0.267 0.000 1.340 139 I HN 0.695 nan 8.210 nan 0.000 0.455 140 Q N 3.717 123.399 119.800 -0.196 0.000 2.399 140 Q HA 0.850 5.181 4.340 -0.016 0.000 0.276 140 Q C -0.834 174.905 176.000 -0.435 0.000 1.098 140 Q CA -0.786 54.813 55.803 -0.340 0.000 0.827 140 Q CB 2.609 31.045 28.738 -0.503 0.000 1.386 140 Q HN 0.693 nan 8.270 nan 0.000 0.443 141 T N -1.694 112.509 114.554 -0.585 0.000 2.883 141 T HA 0.459 4.800 4.350 -0.016 0.000 0.301 141 T C -1.302 173.208 174.700 -0.317 0.000 1.158 141 T CA -0.680 61.052 62.100 -0.613 0.000 1.007 141 T CB 1.651 69.685 68.868 -1.390 0.000 1.186 141 T HN 0.765 nan 8.240 nan 0.000 0.499 142 D N 0.092 120.463 120.400 -0.048 0.000 2.772 142 D HA 0.278 4.909 4.640 -0.016 0.000 0.326 142 D C -2.625 173.779 176.300 0.174 0.000 1.207 142 D CA -1.238 52.888 54.000 0.210 0.000 0.777 142 D CB 0.462 41.614 40.800 0.585 0.000 1.169 142 D HN 0.427 nan 8.370 nan 0.000 0.506 143 P HA 0.062 nan 4.420 nan 0.000 0.269 143 P C 0.499 177.873 177.300 0.123 0.000 1.209 143 P CA -0.076 63.102 63.100 0.129 0.000 0.776 143 P CB 1.016 32.799 31.700 0.137 0.000 0.876 144 S N 2.174 117.947 115.700 0.121 0.000 2.585 144 S HA 0.171 4.631 4.470 -0.016 0.000 0.273 144 S C -1.577 173.086 174.600 0.105 0.000 1.339 144 S CA -0.800 57.482 58.200 0.136 0.000 1.028 144 S CB 0.035 63.352 63.200 0.195 0.000 0.906 144 S HN 0.260 nan 8.310 nan 0.000 0.528 145 P HA -0.033 nan 4.420 nan 0.000 0.218 145 P C 1.295 178.649 177.300 0.090 0.000 1.148 145 P CA 1.108 64.260 63.100 0.088 0.000 0.822 145 P CB -0.153 31.597 31.700 0.084 0.000 0.784 146 S N -1.101 114.688 115.700 0.148 0.000 2.447 146 S HA -0.079 4.381 4.470 -0.016 0.000 0.233 146 S C 1.260 175.939 174.600 0.133 0.000 1.006 146 S CA 0.574 58.903 58.200 0.214 0.000 0.957 146 S CB -0.933 62.480 63.200 0.355 0.000 0.773 146 S HN 0.155 nan 8.310 nan 0.000 0.507 147 N N 1.846 120.494 118.700 -0.086 0.000 3.245 147 N HA 0.217 4.948 4.740 -0.016 0.000 0.296 147 N C 0.671 175.981 175.510 -0.334 0.000 1.254 147 N CA -0.107 52.590 53.050 -0.589 0.000 1.190 147 N CB -0.497 37.579 38.487 -0.686 0.000 1.460 147 N HN 0.321 nan 8.380 nan 0.000 0.538 148 L N 0.016 121.125 121.223 -0.191 0.000 2.131 148 L HA -0.120 4.210 4.340 -0.016 0.000 0.210 148 L C 2.475 179.264 176.870 -0.136 0.000 1.092 148 L CA 0.957 55.736 54.840 -0.103 0.000 0.759 148 L CB -0.201 41.839 42.059 -0.033 0.000 0.903 148 L HN 0.395 nan 8.230 nan 0.000 0.435 149 R N 0.542 120.919 120.500 -0.206 0.000 2.075 149 R HA -0.153 4.178 4.340 -0.016 0.000 0.232 149 R C 2.384 178.534 176.300 -0.250 0.000 1.126 149 R CA 1.371 57.354 56.100 -0.194 0.000 0.963 149 R CB -0.221 29.969 30.300 -0.182 0.000 0.858 149 R HN 0.317 nan 8.270 nan 0.000 0.435 150 A N 1.210 123.822 122.820 -0.346 0.000 1.902 150 A HA -0.144 4.167 4.320 -0.016 0.000 0.217 150 A C 2.160 179.579 177.584 -0.276 0.000 1.181 150 A CA 1.479 53.281 52.037 -0.393 0.000 0.623 150 A CB -0.525 18.270 19.000 -0.340 0.000 0.818 150 A HN 0.368 nan 8.150 nan 0.000 0.443 151 I N -1.012 119.502 120.570 -0.093 0.000 2.163 151 I HA -0.274 3.886 4.170 -0.016 0.000 0.243 151 I C 2.685 178.817 176.117 0.025 0.000 1.085 151 I CA 1.801 63.126 61.300 0.041 0.000 1.347 151 I CB -0.248 37.768 38.000 0.026 0.000 1.044 151 I HN 0.284 nan 8.210 nan 0.000 0.408 152 R N 0.873 121.350 120.500 -0.038 0.000 2.070 152 R HA -0.192 4.138 4.340 -0.016 0.000 0.233 152 R C 2.482 178.762 176.300 -0.033 0.000 1.137 152 R CA 2.039 58.124 56.100 -0.023 0.000 0.945 152 R CB -1.422 28.856 30.300 -0.037 0.000 0.845 152 R HN 0.531 nan 8.270 nan 0.000 0.430 153 C N -0.019 119.210 119.300 -0.119 0.000 2.385 153 C HA -0.188 4.263 4.460 -0.016 0.000 0.275 153 C C 2.356 177.296 174.990 -0.083 0.000 1.207 153 C CA 1.102 60.026 59.018 -0.157 0.000 1.760 153 C CB -1.334 26.223 27.740 -0.305 0.000 2.051 153 C HN 0.605 nan 8.230 nan 0.000 0.467 154 Y N 1.244 121.521 120.300 -0.039 0.000 2.200 154 Y HA -0.057 4.483 4.550 -0.016 0.000 0.290 154 Y C 2.525 178.518 175.900 0.154 0.000 1.137 154 Y CA 1.917 60.002 58.100 -0.024 0.000 1.163 154 Y CB -0.969 37.352 38.460 -0.231 0.000 0.988 154 Y HN 0.493 nan 8.280 nan 0.000 0.518 155 E N 0.203 120.551 120.200 0.246 0.000 2.058 155 E HA -0.250 4.091 4.350 -0.016 0.000 0.194 155 E C 2.002 178.690 176.600 0.145 0.000 0.997 155 E CA 1.558 58.067 56.400 0.181 0.000 0.801 155 E CB -0.191 29.573 29.700 0.107 0.000 0.746 155 E HN 0.435 nan 8.360 nan 0.000 0.450 156 K N 0.022 120.487 120.400 0.108 0.000 2.280 156 K HA -0.066 4.244 4.320 -0.016 0.000 0.202 156 K C 1.658 178.322 176.600 0.107 0.000 1.047 156 K CA 0.957 57.291 56.287 0.078 0.000 0.942 156 K CB 0.101 32.625 32.500 0.040 0.000 0.739 156 K HN 0.030 nan 8.250 nan 0.000 0.457 157 A N -0.097 122.833 122.820 0.185 0.000 2.307 157 A HA 0.290 4.601 4.320 -0.016 0.000 0.218 157 A C 1.230 178.947 177.584 0.221 0.000 1.228 157 A CA 0.600 52.775 52.037 0.230 0.000 0.857 157 A CB -0.049 19.149 19.000 0.329 0.000 0.897 157 A HN 0.363 nan 8.150 nan 0.000 0.495 158 G N -1.813 107.087 108.800 0.168 0.000 2.179 158 G HA2 -0.211 3.739 3.960 -0.016 0.000 0.220 158 G HA3 -0.211 3.739 3.960 -0.016 0.000 0.220 158 G C -0.027 174.845 174.900 -0.047 0.000 0.990 158 G CA -0.170 44.954 45.100 0.040 0.000 0.646 158 G HN 0.292 nan 8.290 nan 0.000 0.517 159 F N 1.556 121.537 119.950 0.051 0.000 2.429 159 F HA 0.542 5.061 4.527 -0.013 0.000 0.348 159 F C 1.009 176.810 175.800 0.000 0.000 1.109 159 F CA 0.044 58.044 58.000 -0.001 0.000 1.232 159 F CB 0.813 39.784 39.000 -0.048 0.000 1.157 159 F HN 0.028 nan 8.300 nan 0.000 0.564 160 E N 2.502 122.777 120.200 0.126 0.000 2.171 160 E HA 0.304 4.645 4.350 -0.016 0.000 0.271 160 E C -0.615 176.029 176.600 0.074 0.000 0.916 160 E CA -0.985 55.463 56.400 0.081 0.000 0.774 160 E CB 1.302 31.025 29.700 0.038 0.000 1.128 160 E HN 0.437 nan 8.360 nan 0.000 0.403 161 R N 2.377 122.922 120.500 0.075 0.000 2.449 161 R HA -0.008 4.323 4.340 -0.016 0.000 0.296 161 R C 0.826 177.175 176.300 0.082 0.000 1.047 161 R CA 0.221 56.364 56.100 0.072 0.000 1.018 161 R CB 0.573 30.917 30.300 0.072 0.000 0.962 161 R HN 0.526 nan 8.270 nan 0.000 0.428 162 Q N 1.047 120.916 119.800 0.115 0.000 2.387 162 Q HA 0.236 4.567 4.340 -0.016 0.000 0.212 162 Q C 0.895 176.980 176.000 0.142 0.000 0.925 162 Q CA 0.826 56.718 55.803 0.149 0.000 0.901 162 Q CB 1.098 29.989 28.738 0.254 0.000 1.020 162 Q HN 0.894 nan 8.270 nan 0.000 0.545 163 G N -0.229 108.669 108.800 0.163 0.000 2.343 163 G HA2 0.101 4.052 3.960 -0.016 0.000 0.289 163 G HA3 0.101 4.052 3.960 -0.016 0.000 0.289 163 G C -1.335 173.657 174.900 0.153 0.000 1.295 163 G CA -0.726 44.451 45.100 0.129 0.000 0.869 163 G HN -0.086 nan 8.290 nan 0.000 0.522 164 T N 0.535 115.155 114.554 0.110 0.000 2.845 164 T HA 0.619 4.960 4.350 -0.016 0.000 0.288 164 T C 0.420 175.174 174.700 0.089 0.000 0.980 164 T CA 0.206 62.370 62.100 0.106 0.000 1.071 164 T CB 1.155 70.066 68.868 0.072 0.000 0.941 164 T HN 1.598 nan 8.240 nan 0.000 0.487 165 V N 0.788 120.767 119.914 0.109 0.000 2.864 165 V HA 0.747 4.857 4.120 -0.016 0.000 0.314 165 V C -0.043 176.059 176.094 0.013 0.000 1.073 165 V CA -0.932 61.402 62.300 0.057 0.000 0.956 165 V CB 1.844 33.719 31.823 0.086 0.000 1.023 165 V HN 0.762 nan 8.190 nan 0.000 0.435 166 T N 3.376 117.894 114.554 -0.059 0.000 2.771 166 T HA 0.616 4.957 4.350 -0.016 0.000 0.291 166 T C 0.290 174.832 174.700 -0.263 0.000 0.954 166 T CA 0.265 62.287 62.100 -0.130 0.000 1.045 166 T CB 0.828 69.617 68.868 -0.132 0.000 0.917 166 T HN 1.256 nan 8.240 nan 0.000 0.484 167 T N 0.670 115.018 114.554 -0.342 0.000 2.926 167 T HA 0.512 4.853 4.350 -0.016 0.000 0.289 167 T C -2.196 172.072 174.700 -0.720 0.000 1.054 167 T CA -2.243 59.450 62.100 -0.680 0.000 1.015 167 T CB 1.593 70.099 68.868 -0.603 0.000 1.167 167 T HN 0.095 nan 8.240 nan 0.000 0.526 168 P HA 0.062 nan 4.420 nan 0.000 0.225 168 P C 0.491 177.518 177.300 -0.455 0.000 1.148 168 P CA 0.746 63.377 63.100 -0.781 0.000 0.779 168 P CB 0.027 31.120 31.700 -1.011 0.000 0.780 169 D N -1.243 118.920 120.400 -0.396 0.000 2.349 169 D HA 0.239 4.870 4.640 -0.016 0.000 0.215 169 D C 1.320 177.573 176.300 -0.079 0.000 1.016 169 D CA 0.883 54.823 54.000 -0.099 0.000 0.870 169 D CB 0.166 41.023 40.800 0.096 0.000 0.917 169 D HN 0.137 nan 8.370 nan 0.000 0.524 170 G N 0.392 109.108 108.800 -0.140 0.000 2.343 170 G HA2 -0.051 3.899 3.960 -0.016 0.000 0.465 170 G HA3 -0.051 3.899 3.960 -0.016 0.000 0.465 170 G C -2.849 172.016 174.900 -0.058 0.000 1.282 170 G CA -1.055 43.998 45.100 -0.078 0.000 0.996 170 G HN -0.153 nan 8.290 nan 0.000 0.521 171 P HA 0.501 nan 4.420 nan 0.000 0.269 171 P C -0.216 177.125 177.300 0.068 0.000 1.215 171 P CA 0.761 63.870 63.100 0.016 0.000 0.780 171 P CB 1.415 33.130 31.700 0.026 0.000 0.898 172 A N 1.923 124.809 122.820 0.109 0.000 2.515 172 A HA 0.487 4.797 4.320 -0.016 0.000 0.298 172 A C -0.873 176.821 177.584 0.184 0.000 1.059 172 A CA -0.725 51.413 52.037 0.169 0.000 0.698 172 A CB 1.343 20.497 19.000 0.256 0.000 1.289 172 A HN 0.258 nan 8.150 nan 0.000 0.404 173 V N 2.546 122.557 119.914 0.162 0.000 2.387 173 V HA 0.102 4.213 4.120 -0.016 0.000 0.260 173 V C -0.388 175.821 176.094 0.191 0.000 1.054 173 V CA 0.072 62.465 62.300 0.155 0.000 0.967 173 V CB -0.234 31.652 31.823 0.105 0.000 1.036 173 V HN 0.721 nan 8.190 nan 0.000 0.481 174 Y N 6.925 127.285 120.300 0.100 0.000 2.359 174 Y HA 0.537 5.077 4.550 -0.017 0.000 0.334 174 Y C 0.145 176.079 175.900 0.056 0.000 1.058 174 Y CA -0.262 57.895 58.100 0.094 0.000 1.244 174 Y CB 0.727 39.265 38.460 0.130 0.000 1.187 174 Y HN 0.570 nan 8.280 nan 0.000 0.510 175 M N 7.535 126.880 119.600 -0.424 0.000 2.395 175 M HA 0.568 5.039 4.480 -0.016 0.000 0.307 175 M C -1.275 174.857 176.300 -0.279 0.000 1.091 175 M CA -1.179 53.978 55.300 -0.238 0.000 0.919 175 M CB 2.109 34.626 32.600 -0.139 0.000 1.662 175 M HN 0.453 nan 8.290 nan 0.000 0.440 176 V N 0.496 120.369 119.914 -0.069 0.000 2.914 176 V HA 0.733 4.844 4.120 -0.016 0.000 0.314 176 V C -1.364 174.655 176.094 -0.124 0.000 1.084 176 V CA -0.561 61.701 62.300 -0.063 0.000 0.963 176 V CB 2.053 33.813 31.823 -0.105 0.000 1.025 176 V HN 1.008 nan 8.190 nan 0.000 0.432 177 Q N 2.181 121.789 119.800 -0.321 0.000 2.290 177 Q HA 0.555 4.886 4.340 -0.016 0.000 0.269 177 Q C -0.259 175.710 176.000 -0.052 0.000 1.016 177 Q CA -0.371 55.227 55.803 -0.342 0.000 0.754 177 Q CB 1.968 30.248 28.738 -0.763 0.000 1.247 177 Q HN 1.162 nan 8.270 nan 0.000 0.451 178 T N 0.194 114.739 114.554 -0.015 0.000 2.828 178 T HA 0.198 4.539 4.350 -0.016 0.000 0.290 178 T C 0.986 175.628 174.700 -0.097 0.000 1.019 178 T CA -0.494 61.620 62.100 0.023 0.000 1.031 178 T CB 1.377 70.230 68.868 -0.024 0.000 1.001 178 T HN 0.829 nan 8.240 nan 0.000 0.531 179 R N 0.346 120.677 120.500 -0.280 0.000 2.091 179 R HA -0.148 4.183 4.340 -0.016 0.000 0.238 179 R C 2.487 178.554 176.300 -0.388 0.000 1.136 179 R CA 1.565 57.188 56.100 -0.794 0.000 0.959 179 R CB -0.314 29.685 30.300 -0.502 0.000 0.856 179 R HN 0.780 nan 8.270 nan 0.000 0.437 180 Q N -0.381 119.299 119.800 -0.199 0.000 2.096 180 Q HA -0.167 4.164 4.340 -0.016 0.000 0.204 180 Q C 2.094 178.025 176.000 -0.114 0.000 0.982 180 Q CA 1.780 57.506 55.803 -0.128 0.000 0.850 180 Q CB -0.117 28.572 28.738 -0.083 0.000 0.901 180 Q HN 0.487 nan 8.270 nan 0.000 0.422 181 A N 0.307 123.068 122.820 -0.097 0.000 1.902 181 A HA -0.194 4.116 4.320 -0.016 0.000 0.217 181 A C 1.838 179.378 177.584 -0.074 0.000 1.181 181 A CA 1.182 53.173 52.037 -0.075 0.000 0.623 181 A CB -0.842 18.123 19.000 -0.059 0.000 0.818 181 A HN 0.451 nan 8.150 nan 0.000 0.443 182 F N 1.032 120.834 119.950 -0.246 0.000 2.102 182 F HA -0.168 4.349 4.527 -0.016 0.000 0.298 182 F C 2.157 177.834 175.800 -0.205 0.000 1.105 182 F CA 2.206 60.065 58.000 -0.234 0.000 1.239 182 F CB -0.351 38.418 39.000 -0.386 0.000 0.991 182 F HN 0.372 nan 8.300 nan 0.000 0.474 183 E N -0.039 120.040 120.200 -0.201 0.000 2.097 183 E HA -0.271 4.069 4.350 -0.016 0.000 0.196 183 E C 2.238 178.696 176.600 -0.238 0.000 1.000 183 E CA 1.749 58.015 56.400 -0.223 0.000 0.804 183 E CB -0.221 29.401 29.700 -0.131 0.000 0.740 183 E HN 0.473 nan 8.360 nan 0.000 0.454 184 R N -0.207 120.182 120.500 -0.186 0.000 2.153 184 R HA -0.041 4.290 4.340 -0.016 0.000 0.218 184 R C 2.375 178.578 176.300 -0.162 0.000 1.072 184 R CA 1.596 57.609 56.100 -0.146 0.000 0.990 184 R CB -0.024 30.214 30.300 -0.102 0.000 0.889 184 R HN 0.278 nan 8.270 nan 0.000 0.452 185 T N -2.503 111.923 114.554 -0.212 0.000 3.015 185 T HA 0.094 4.435 4.350 -0.016 0.000 0.250 185 T C 1.768 176.319 174.700 -0.250 0.000 1.057 185 T CA -0.177 61.811 62.100 -0.188 0.000 1.066 185 T CB 0.161 68.947 68.868 -0.137 0.000 0.959 185 T HN -0.092 nan 8.240 nan 0.000 0.488 186 R N 2.924 123.169 120.500 -0.426 0.000 2.127 186 R HA 0.063 4.393 4.340 -0.016 0.000 0.238 186 R C 0.953 177.107 176.300 -0.244 0.000 1.134 186 R CA 0.943 56.768 56.100 -0.460 0.000 0.975 186 R CB -1.086 28.743 30.300 -0.786 0.000 0.865 186 R HN 0.577 nan 8.270 nan 0.000 0.447 187 S N 0.000 115.582 115.700 -0.196 0.000 2.498 187 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 187 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 187 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517