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 1voq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N -0.443 120.774 121.223 -0.010 0.000 1.883 2 L HA 0.135 4.475 4.340 -0.000 0.000 0.221 2 L C 1.585 178.458 176.870 0.006 0.000 1.122 2 L CA 1.794 56.632 54.840 -0.002 0.000 1.006 2 L CB -0.924 41.136 42.059 0.001 0.000 0.960 2 L HN 0.924 nan 8.230 nan 0.000 0.533 3 T N -4.622 109.942 114.554 0.016 0.000 3.847 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.323 3 T C -1.244 173.476 174.700 0.033 0.000 0.888 3 T CA 0.055 62.167 62.100 0.020 0.000 1.157 3 T CB 0.193 69.068 68.868 0.012 0.000 1.070 3 T HN 0.487 nan 8.240 nan 0.000 0.538 4 D N 0.802 121.225 120.400 0.038 0.000 2.492 4 D HA 0.287 4.927 4.640 -0.000 0.000 0.229 4 D C -2.557 173.767 176.300 0.040 0.000 1.345 4 D CA -0.734 53.293 54.000 0.044 0.000 0.912 4 D CB 1.807 42.618 40.800 0.018 0.000 1.526 4 D HN 0.088 nan 8.370 nan 0.000 0.505 5 P HA -0.095 nan 4.420 nan 0.000 0.214 5 P C 2.007 179.294 177.300 -0.022 0.000 1.163 5 P CA 0.511 63.659 63.100 0.081 0.000 0.883 5 P CB 0.449 32.328 31.700 0.298 0.000 0.788 6 I N -0.082 120.426 120.570 -0.102 0.000 2.069 6 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 6 I C 2.277 178.343 176.117 -0.085 0.000 1.053 6 I CA 2.160 63.367 61.300 -0.154 0.000 1.311 6 I CB -2.033 35.842 38.000 -0.209 0.000 1.030 6 I HN -0.076 nan 8.210 nan 0.000 0.398 7 A N 0.346 123.132 122.820 -0.057 0.000 1.908 7 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 7 A C 2.109 179.676 177.584 -0.029 0.000 1.181 7 A CA 2.291 54.307 52.037 -0.035 0.000 0.627 7 A CB -1.017 17.971 19.000 -0.020 0.000 0.818 7 A HN 0.464 nan 8.150 nan 0.000 0.445 8 D N -1.137 119.249 120.400 -0.024 0.000 2.133 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 8 D C 1.916 178.198 176.300 -0.030 0.000 0.997 8 D CA 1.908 55.896 54.000 -0.020 0.000 0.840 8 D CB -0.146 40.647 40.800 -0.013 0.000 0.947 8 D HN 0.482 nan 8.370 nan 0.000 0.452 9 M N -0.605 118.969 119.600 -0.043 0.000 2.156 9 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 9 M C 1.739 178.013 176.300 -0.044 0.000 1.067 9 M CA 1.100 56.370 55.300 -0.051 0.000 1.131 9 M CB 0.075 32.632 32.600 -0.072 0.000 1.368 9 M HN 0.070 nan 8.290 nan 0.000 0.416 10 L N -0.776 120.422 121.223 -0.042 0.000 2.191 10 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 10 L C 2.443 179.296 176.870 -0.028 0.000 1.103 10 L CA 1.547 56.369 54.840 -0.030 0.000 0.769 10 L CB -1.584 40.461 42.059 -0.023 0.000 0.908 10 L HN 0.480 nan 8.230 nan 0.000 0.438 11 T N -3.077 111.461 114.554 -0.028 0.000 2.894 11 T HA -0.059 4.291 4.350 -0.000 0.000 0.258 11 T C 2.028 176.710 174.700 -0.031 0.000 1.043 11 T CA 0.167 62.250 62.100 -0.029 0.000 1.141 11 T CB -0.225 68.630 68.868 -0.022 0.000 0.873 11 T HN 0.173 nan 8.240 nan 0.000 0.449 12 R N 0.692 121.176 120.500 -0.026 0.000 2.139 12 R HA 0.044 4.384 4.340 -0.000 0.000 0.243 12 R C 2.246 178.532 176.300 -0.024 0.000 1.145 12 R CA 1.561 57.648 56.100 -0.022 0.000 0.976 12 R CB -0.556 29.733 30.300 -0.019 0.000 0.866 12 R HN 0.507 nan 8.270 nan 0.000 0.449 13 I N -0.798 119.755 120.570 -0.028 0.000 2.867 13 I HA -0.073 4.097 4.170 -0.000 0.000 0.265 13 I C 2.103 178.193 176.117 -0.045 0.000 1.162 13 I CA 0.291 61.575 61.300 -0.027 0.000 1.471 13 I CB -0.046 37.941 38.000 -0.021 0.000 1.123 13 I HN -0.034 nan 8.210 nan 0.000 0.440 14 R N 1.372 121.839 120.500 -0.055 0.000 2.343 14 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 14 R C 0.609 176.850 176.300 -0.098 0.000 1.023 14 R CA 0.555 56.604 56.100 -0.086 0.000 1.084 14 R CB -0.061 30.194 30.300 -0.074 0.000 0.956 14 R HN 0.408 nan 8.270 nan 0.000 0.478 15 N N -2.153 116.499 118.700 -0.079 0.000 2.008 15 N HA 0.068 4.808 4.740 -0.000 0.000 0.228 15 N C 0.179 175.647 175.510 -0.070 0.000 1.375 15 N CA 0.463 53.467 53.050 -0.077 0.000 0.856 15 N CB 1.107 39.562 38.487 -0.052 0.000 1.096 15 N HN 0.121 nan 8.380 nan 0.000 0.489 16 A N 0.879 123.667 122.820 -0.053 0.000 1.983 16 A HA 0.073 4.393 4.320 -0.000 0.000 0.207 16 A C 2.199 179.768 177.584 -0.025 0.000 1.412 16 A CA 1.633 53.655 52.037 -0.024 0.000 0.750 16 A CB -0.991 18.014 19.000 0.008 0.000 1.047 16 A HN 0.222 nan 8.150 nan 0.000 0.504 17 T N -0.917 113.642 114.554 0.009 0.000 2.652 17 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 17 T C 1.955 176.524 174.700 -0.218 0.000 1.039 17 T CA 1.664 63.845 62.100 0.135 0.000 1.153 17 T CB -0.401 68.571 68.868 0.174 0.000 0.863 17 T HN 0.274 nan 8.240 nan 0.000 0.428 18 R N 1.294 121.601 120.500 -0.322 0.000 2.103 18 R HA -0.011 4.329 4.340 -0.000 0.000 0.242 18 R C 2.636 178.416 176.300 -0.867 0.000 1.142 18 R CA 1.505 57.248 56.100 -0.594 0.000 0.960 18 R CB -1.078 28.995 30.300 -0.377 0.000 0.858 18 R HN 0.632 nan 8.270 nan 0.000 0.439 19 V N -3.627 115.992 119.914 -0.491 0.000 3.623 19 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 19 V C -0.581 175.421 176.094 -0.153 0.000 1.248 19 V CA -0.553 61.580 62.300 -0.278 0.000 1.156 19 V CB -1.167 30.587 31.823 -0.115 0.000 0.870 19 V HN 0.376 nan 8.190 nan 0.000 0.453 20 Y N -0.058 120.212 120.300 -0.050 0.000 2.758 20 Y HA -0.168 4.382 4.550 -0.000 0.000 0.065 20 Y C 1.084 177.005 175.900 0.034 0.000 1.918 20 Y CA 0.551 58.628 58.100 -0.039 0.000 1.209 20 Y CB -1.545 36.804 38.460 -0.185 0.000 1.864 20 Y HN 0.277 nan 8.280 nan 0.000 0.294 21 K N 1.857 122.376 120.400 0.199 0.000 3.216 21 K HA 0.346 4.666 4.320 -0.000 0.000 0.207 21 K C 1.390 178.090 176.600 0.168 0.000 1.115 21 K CA 0.939 57.310 56.287 0.141 0.000 1.370 21 K CB 0.289 32.848 32.500 0.099 0.000 1.892 21 K HN 0.717 nan 8.250 nan 0.000 0.473 22 E N -1.108 119.193 120.200 0.169 0.000 2.876 22 E HA 0.041 4.391 4.350 -0.000 0.000 0.286 22 E C -0.371 176.338 176.600 0.183 0.000 1.128 22 E CA 0.008 56.512 56.400 0.173 0.000 2.071 22 E CB 0.436 30.212 29.700 0.126 0.000 2.256 22 E HN 0.136 nan 8.360 nan 0.000 1.056 23 S N -0.679 115.107 115.700 0.143 0.000 2.751 23 S HA 0.673 5.143 4.470 -0.000 0.000 0.310 23 S C -1.171 173.463 174.600 0.058 0.000 1.128 23 S CA 0.158 58.432 58.200 0.122 0.000 0.931 23 S CB 1.949 65.226 63.200 0.128 0.000 1.177 23 S HN 0.213 nan 8.310 nan 0.000 0.530 24 T N 1.064 115.621 114.554 0.005 0.000 3.172 24 T HA 0.445 4.795 4.350 -0.000 0.000 0.320 24 T C -2.270 172.416 174.700 -0.023 0.000 1.085 24 T CA -0.535 61.563 62.100 -0.002 0.000 1.052 24 T CB 1.142 70.005 68.868 -0.008 0.000 1.107 24 T HN 0.484 nan 8.240 nan 0.000 0.458 25 D N 3.245 123.666 120.400 0.035 0.000 2.479 25 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 25 D C -0.249 176.151 176.300 0.167 0.000 1.119 25 D CA -0.063 54.007 54.000 0.116 0.000 0.922 25 D CB 1.265 42.166 40.800 0.168 0.000 1.014 25 D HN 0.414 nan 8.370 nan 0.000 0.510 26 V N 3.371 123.280 119.914 -0.009 0.000 2.465 26 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 26 V C -2.360 173.605 176.094 -0.214 0.000 1.045 26 V CA -2.319 59.914 62.300 -0.110 0.000 0.938 26 V CB 1.467 33.211 31.823 -0.131 0.000 0.986 26 V HN 0.304 nan 8.190 nan 0.000 0.467 27 P HA 0.009 nan 4.420 nan 0.000 0.264 27 P C -0.012 177.143 177.300 -0.240 0.000 1.173 27 P CA 0.604 63.439 63.100 -0.443 0.000 0.761 27 P CB 0.510 31.974 31.700 -0.395 0.000 0.794 28 A N 2.174 124.883 122.820 -0.186 0.000 2.291 28 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 28 A C 0.773 178.300 177.584 -0.094 0.000 1.262 28 A CA 0.204 52.164 52.037 -0.128 0.000 0.867 28 A CB -1.193 17.762 19.000 -0.076 0.000 0.888 28 A HN 0.580 nan 8.150 nan 0.000 0.487 29 S N -0.433 115.210 115.700 -0.095 0.000 2.579 29 S HA 0.241 4.711 4.470 -0.000 0.000 0.275 29 S C 1.194 175.787 174.600 -0.012 0.000 1.345 29 S CA -0.657 57.513 58.200 -0.050 0.000 1.031 29 S CB 0.802 63.974 63.200 -0.046 0.000 0.892 29 S HN 0.442 nan 8.310 nan 0.000 0.529 30 R N 0.748 121.263 120.500 0.025 0.000 2.083 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 30 R C 1.650 178.023 176.300 0.121 0.000 1.137 30 R CA 1.191 57.326 56.100 0.059 0.000 0.951 30 R CB -1.458 28.888 30.300 0.077 0.000 0.851 30 R HN 0.721 nan 8.270 nan 0.000 0.434 31 F N 1.297 121.207 119.950 -0.066 0.000 2.346 31 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 31 F C 0.636 176.388 175.800 -0.079 0.000 1.070 31 F CA 1.361 59.322 58.000 -0.065 0.000 1.407 31 F CB 0.067 39.031 39.000 -0.061 0.000 1.072 31 F HN 0.000 nan 8.300 nan 0.000 0.543 32 K N -0.984 119.431 120.400 0.025 0.000 3.257 32 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 32 K C 0.471 176.999 176.600 -0.121 0.000 1.089 32 K CA 0.066 56.310 56.287 -0.072 0.000 0.959 32 K CB 0.620 33.080 32.500 -0.067 0.000 0.719 32 K HN 0.129 nan 8.250 nan 0.000 0.446 33 E N -0.066 120.068 120.200 -0.110 0.000 2.267 33 E HA -0.049 4.301 4.350 -0.000 0.000 0.186 33 E C 0.743 177.296 176.600 -0.079 0.000 0.954 33 E CA 0.209 56.514 56.400 -0.160 0.000 1.414 33 E CB 0.424 30.021 29.700 -0.172 0.000 2.698 33 E HN 0.293 nan 8.360 nan 0.000 0.927 34 E N 1.440 121.612 120.200 -0.046 0.000 1.998 34 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 34 E C 1.879 178.464 176.600 -0.025 0.000 1.003 34 E CA 1.706 58.095 56.400 -0.019 0.000 0.829 34 E CB -0.156 29.537 29.700 -0.012 0.000 0.777 34 E HN 0.342 nan 8.360 nan 0.000 0.460 35 I N 1.508 122.041 120.570 -0.061 0.000 2.530 35 I HA -0.257 3.913 4.170 -0.000 0.000 0.257 35 I C 2.512 178.580 176.117 -0.081 0.000 1.179 35 I CA 0.474 61.725 61.300 -0.081 0.000 1.440 35 I CB -0.270 37.661 38.000 -0.114 0.000 1.087 35 I HN 0.283 nan 8.210 nan 0.000 0.440 36 L N 0.658 121.854 121.223 -0.046 0.000 2.263 36 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 36 L C 2.757 179.742 176.870 0.193 0.000 1.111 36 L CA 1.174 56.039 54.840 0.041 0.000 0.773 36 L CB -0.455 41.562 42.059 -0.070 0.000 0.906 36 L HN 0.298 nan 8.230 nan 0.000 0.439 37 R N 0.758 121.331 120.500 0.121 0.000 2.120 37 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 37 R C 1.795 178.075 176.300 -0.033 0.000 1.123 37 R CA 1.105 57.248 56.100 0.071 0.000 0.975 37 R CB -0.149 30.178 30.300 0.045 0.000 0.866 37 R HN 0.393 nan 8.270 nan 0.000 0.446 38 I N 1.464 121.976 120.570 -0.095 0.000 3.605 38 I HA -0.077 4.093 4.170 -0.000 0.000 0.301 38 I C 0.574 176.450 176.117 -0.402 0.000 1.267 38 I CA -0.038 61.157 61.300 -0.177 0.000 1.236 38 I CB 0.036 37.918 38.000 -0.198 0.000 1.010 38 I HN 0.125 nan 8.210 nan 0.000 0.491 39 L N 2.338 123.392 121.223 -0.281 0.000 2.873 39 L HA 0.238 4.578 4.340 -0.000 0.000 0.252 39 L C 0.660 177.617 176.870 0.145 0.000 1.266 39 L CA 0.373 55.049 54.840 -0.273 0.000 1.111 39 L CB -0.977 41.075 42.059 -0.011 0.000 1.440 39 L HN 0.359 nan 8.230 nan 0.000 0.427 40 A N -0.379 122.620 122.820 0.297 0.000 2.881 40 A HA 0.467 4.787 4.320 -0.000 0.000 0.265 40 A C 0.441 178.197 177.584 0.288 0.000 1.297 40 A CA -0.470 51.758 52.037 0.319 0.000 0.989 40 A CB 0.370 19.432 19.000 0.102 0.000 1.421 40 A HN 0.334 nan 8.150 nan 0.000 0.688 41 R N -0.044 120.719 120.500 0.439 0.000 3.609 41 R HA 0.326 4.666 4.340 -0.000 0.000 0.149 41 R C 0.766 177.110 176.300 0.073 0.000 0.948 41 R CA 0.643 56.899 56.100 0.260 0.000 1.014 41 R CB 0.355 30.883 30.300 0.380 0.000 1.404 41 R HN 0.351 nan 8.270 nan 0.000 0.493 42 E N -0.664 119.480 120.200 -0.093 0.000 2.601 42 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 42 E C -0.705 175.664 176.600 -0.385 0.000 0.964 42 E CA 0.451 56.733 56.400 -0.197 0.000 1.050 42 E CB 1.976 31.599 29.700 -0.128 0.000 1.068 42 E HN 0.417 nan 8.360 nan 0.000 0.496 43 G N 0.961 109.344 108.800 -0.695 0.000 2.246 43 G HA2 0.137 4.097 3.960 -0.000 0.000 0.196 43 G HA3 0.137 4.097 3.960 -0.000 0.000 0.196 43 G C -0.677 173.693 174.900 -0.884 0.000 2.264 43 G CA -0.726 44.013 45.100 -0.603 0.000 1.089 43 G HN 0.027 nan 8.290 nan 0.000 0.599 44 F N 0.853 120.805 119.950 0.003 0.000 1.904 44 F HA 0.675 5.202 4.527 -0.000 0.000 0.223 44 F C 1.038 176.825 175.800 -0.021 0.000 1.258 44 F CA 0.337 58.333 58.000 -0.007 0.000 1.285 44 F CB 0.114 39.119 39.000 0.009 0.000 1.935 44 F HN 0.539 nan 8.300 nan 0.000 0.174 45 I N -2.159 118.560 120.570 0.249 0.000 3.181 45 I HA 0.433 4.603 4.170 -0.000 0.000 0.311 45 I C -0.278 175.903 176.117 0.107 0.000 1.287 45 I CA -0.950 60.435 61.300 0.143 0.000 0.958 45 I CB 2.567 40.668 38.000 0.169 0.000 1.294 45 I HN 0.092 nan 8.210 nan 0.000 0.467 46 K N 1.563 122.017 120.400 0.090 0.000 2.525 46 K HA 0.379 4.699 4.320 -0.000 0.000 0.192 46 K C 0.692 177.293 176.600 0.002 0.000 1.029 46 K CA 0.684 56.995 56.287 0.039 0.000 1.029 46 K CB -0.031 32.475 32.500 0.011 0.000 0.814 46 K HN 0.962 nan 8.250 nan 0.000 0.503 47 G N 0.527 109.319 108.800 -0.013 0.000 2.301 47 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.194 47 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.194 47 G C -1.529 173.245 174.900 -0.210 0.000 1.266 47 G CA -0.482 44.416 45.100 -0.336 0.000 1.210 47 G HN 0.172 nan 8.290 nan 0.000 0.524 48 Y N -2.017 118.351 120.300 0.112 0.000 2.852 48 Y HA 0.793 5.343 4.550 -0.000 0.000 0.350 48 Y C -1.000 174.928 175.900 0.047 0.000 1.272 48 Y CA -1.272 56.824 58.100 -0.007 0.000 1.086 48 Y CB 0.318 38.670 38.460 -0.180 0.000 1.408 48 Y HN 0.668 nan 8.280 nan 0.000 0.447 49 E N 0.660 121.021 120.200 0.269 0.000 2.336 49 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 49 E C -1.040 175.645 176.600 0.143 0.000 0.906 49 E CA -1.181 55.340 56.400 0.203 0.000 0.781 49 E CB 2.313 32.117 29.700 0.173 0.000 1.261 49 E HN 0.670 nan 8.360 nan 0.000 0.436 50 R N 0.110 120.679 120.500 0.115 0.000 2.560 50 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 50 R C 0.261 176.596 176.300 0.058 0.000 1.074 50 R CA -0.433 55.710 56.100 0.073 0.000 1.140 50 R CB 0.702 31.041 30.300 0.066 0.000 1.073 50 R HN 0.239 nan 8.270 nan 0.000 0.527 51 V N -0.190 119.754 119.914 0.050 0.000 3.426 51 V HA 0.410 4.530 4.120 -0.000 0.000 0.305 51 V C -1.274 174.849 176.094 0.048 0.000 1.350 51 V CA -0.865 61.464 62.300 0.048 0.000 1.013 51 V CB 2.246 34.100 31.823 0.052 0.000 1.191 51 V HN 0.732 nan 8.190 nan 0.000 0.479 52 D N -0.301 120.126 120.400 0.046 0.000 2.470 52 D HA 0.599 5.239 4.640 -0.000 0.000 0.233 52 D C -1.395 174.934 176.300 0.048 0.000 1.372 52 D CA 0.010 54.036 54.000 0.044 0.000 0.994 52 D CB 1.911 42.728 40.800 0.028 0.000 1.377 52 D HN 0.331 nan 8.370 nan 0.000 0.586 53 V N 2.303 122.264 119.914 0.080 0.000 2.629 53 V HA 0.255 4.375 4.120 -0.000 0.000 0.263 53 V C -1.003 175.143 176.094 0.087 0.000 0.959 53 V CA -0.958 61.397 62.300 0.092 0.000 0.869 53 V CB 0.997 32.924 31.823 0.174 0.000 1.060 53 V HN 0.672 nan 8.190 nan 0.000 0.474 54 D N 3.744 124.174 120.400 0.050 0.000 4.478 54 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 54 D C 1.264 177.580 176.300 0.027 0.000 1.056 54 D CA 1.963 55.984 54.000 0.035 0.000 1.245 54 D CB -0.606 40.216 40.800 0.037 0.000 0.794 54 D HN 1.180 nan 8.370 nan 0.000 0.394 55 G N 2.401 111.212 108.800 0.018 0.000 3.434 55 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G C 0.267 175.172 174.900 0.009 0.000 1.240 55 G CA 0.996 46.101 45.100 0.009 0.000 0.996 55 G HN 0.587 nan 8.290 nan 0.000 0.650 56 K N 3.651 124.050 120.400 -0.001 0.000 2.273 56 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 56 K C -1.472 175.129 176.600 0.001 0.000 1.089 56 K CA -1.252 55.027 56.287 -0.013 0.000 0.909 56 K CB 1.448 33.923 32.500 -0.042 0.000 1.123 56 K HN 0.403 nan 8.250 nan 0.000 0.473 57 P HA -0.018 nan 4.420 nan 0.000 0.288 57 P C -0.135 177.221 177.300 0.092 0.000 1.291 57 P CA -0.100 63.065 63.100 0.109 0.000 0.766 57 P CB 0.521 32.271 31.700 0.083 0.000 1.242 58 Y N -1.096 119.174 120.300 -0.049 0.000 2.979 58 Y HA 0.525 5.075 4.550 -0.000 0.000 0.458 58 Y C 0.696 176.532 175.900 -0.107 0.000 1.310 58 Y CA -0.020 58.038 58.100 -0.070 0.000 1.777 58 Y CB -0.318 38.106 38.460 -0.060 0.000 1.606 58 Y HN 0.040 nan 8.280 nan 0.000 0.769 59 L N 0.486 121.761 121.223 0.086 0.000 2.710 59 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 59 L C -0.713 176.092 176.870 -0.108 0.000 0.940 59 L CA -0.635 54.148 54.840 -0.094 0.000 0.944 59 L CB 1.636 43.535 42.059 -0.266 0.000 1.348 59 L HN 0.287 nan 8.230 nan 0.000 0.425 60 R N 2.551 122.976 120.500 -0.125 0.000 4.902 60 R HA 0.178 4.518 4.340 -0.000 0.000 0.201 60 R C -0.339 175.595 176.300 -0.611 0.000 2.020 60 R CA -0.175 55.780 56.100 -0.242 0.000 1.674 60 R CB -0.752 29.474 30.300 -0.125 0.000 1.349 60 R HN 0.248 nan 8.270 nan 0.000 0.813 61 V N 2.044 121.724 119.914 -0.390 0.000 2.763 61 V HA -0.042 4.078 4.120 -0.000 0.000 0.306 61 V C 0.397 176.222 176.094 -0.448 0.000 1.059 61 V CA 0.322 62.416 62.300 -0.345 0.000 1.138 61 V CB -0.069 31.658 31.823 -0.159 0.000 0.940 61 V HN 0.262 nan 8.190 nan 0.000 0.489 62 Y N 3.514 123.877 120.300 0.105 0.000 2.545 62 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 62 Y C -0.075 175.829 175.900 0.007 0.000 1.220 62 Y CA -1.488 56.645 58.100 0.056 0.000 1.290 62 Y CB 0.807 39.297 38.460 0.050 0.000 1.355 62 Y HN 0.310 nan 8.280 nan 0.000 0.516 63 L N 2.343 123.661 121.223 0.158 0.000 2.356 63 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 63 L C -0.211 176.485 176.870 -0.291 0.000 1.029 63 L CA -0.480 54.312 54.840 -0.079 0.000 0.897 63 L CB 0.436 42.543 42.059 0.079 0.000 1.256 63 L HN 0.403 nan 8.230 nan 0.000 0.444 64 K N 2.097 122.270 120.400 -0.378 0.000 2.138 64 K HA 0.414 4.734 4.320 -0.000 0.000 0.263 64 K C -0.707 175.559 176.600 -0.557 0.000 0.965 64 K CA -0.173 55.940 56.287 -0.289 0.000 0.868 64 K CB 1.478 33.938 32.500 -0.067 0.000 1.083 64 K HN 0.357 nan 8.250 nan 0.000 0.443 65 Y N 0.827 121.189 120.300 0.103 0.000 3.312 65 Y HA 0.329 4.879 4.550 -0.000 0.000 0.180 65 Y C 1.082 177.016 175.900 0.057 0.000 0.891 65 Y CA 0.195 58.358 58.100 0.106 0.000 1.762 65 Y CB 0.387 38.956 38.460 0.183 0.000 1.441 65 Y HN 0.808 nan 8.280 nan 0.000 0.362 66 G N -0.176 108.772 108.800 0.246 0.000 2.455 66 G HA2 0.289 4.249 3.960 -0.000 0.000 0.223 66 G HA3 0.289 4.249 3.960 -0.000 0.000 0.223 66 G C -2.596 172.352 174.900 0.080 0.000 1.226 66 G CA -0.281 44.888 45.100 0.116 0.000 0.948 66 G HN 0.054 nan 8.290 nan 0.000 0.478 67 P HA 0.512 nan 4.420 nan 0.000 0.337 67 P C -0.329 176.962 177.300 -0.016 0.000 1.404 67 P CA -0.118 62.987 63.100 0.009 0.000 0.864 67 P CB 0.728 32.429 31.700 0.002 0.000 2.124 68 R N -2.294 118.189 120.500 -0.028 0.000 3.076 68 R HA 0.726 5.066 4.340 -0.000 0.000 0.239 68 R C -0.017 176.264 176.300 -0.031 0.000 1.392 68 R CA -0.882 55.188 56.100 -0.050 0.000 1.044 68 R CB 1.340 31.603 30.300 -0.062 0.000 1.389 68 R HN 0.266 nan 8.270 nan 0.000 0.498 69 R N 0.670 121.149 120.500 -0.034 0.000 2.548 69 R HA 0.175 4.515 4.340 -0.000 0.000 0.280 69 R C -1.208 175.080 176.300 -0.021 0.000 1.061 69 R CA -0.744 55.344 56.100 -0.021 0.000 0.915 69 R CB 2.533 32.825 30.300 -0.013 0.000 1.210 69 R HN 0.490 nan 8.270 nan 0.000 0.442 70 Q N 1.162 120.953 119.800 -0.016 0.000 2.296 70 Q HA 0.433 4.773 4.340 -0.000 0.000 0.262 70 Q C 0.287 176.281 176.000 -0.010 0.000 0.981 70 Q CA 0.463 56.258 55.803 -0.014 0.000 0.905 70 Q CB 1.602 30.332 28.738 -0.012 0.000 1.186 70 Q HN 0.926 nan 8.270 nan 0.000 0.399 71 G N 3.178 111.972 108.800 -0.010 0.000 2.356 71 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.266 71 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.266 71 G C -2.787 172.109 174.900 -0.005 0.000 1.312 71 G CA -1.019 44.078 45.100 -0.006 0.000 0.922 71 G HN 0.538 nan 8.290 nan 0.000 0.480 72 P HA 0.369 nan 4.420 nan 0.000 0.264 72 P C -1.082 176.217 177.300 -0.001 0.000 1.236 72 P CA 0.598 63.699 63.100 0.000 0.000 0.811 72 P CB 0.065 31.767 31.700 0.005 0.000 0.840 73 D N 1.758 122.155 120.400 -0.006 0.000 6.041 73 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 73 D C -2.234 174.056 176.300 -0.018 0.000 1.667 73 D CA 0.184 54.178 54.000 -0.010 0.000 1.478 73 D CB -0.939 39.860 40.800 -0.003 0.000 0.683 73 D HN 0.387 nan 8.370 nan 0.000 0.375 74 P HA 0.363 nan 4.420 nan 0.000 0.282 74 P C -0.254 176.999 177.300 -0.077 0.000 1.262 74 P CA -0.229 62.842 63.100 -0.047 0.000 0.773 74 P CB 0.966 32.636 31.700 -0.049 0.000 0.879 75 R N 2.771 123.217 120.500 -0.091 0.000 2.710 75 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 75 R C -2.848 173.339 176.300 -0.187 0.000 1.021 75 R CA -2.328 53.673 56.100 -0.166 0.000 0.889 75 R CB 0.950 31.204 30.300 -0.077 0.000 1.243 75 R HN 0.252 nan 8.270 nan 0.000 0.464 76 P HA 0.011 nan 4.420 nan 0.000 0.263 76 P C -0.238 177.042 177.300 -0.034 0.000 1.195 76 P CA 0.154 63.090 63.100 -0.274 0.000 0.762 76 P CB 0.508 31.823 31.700 -0.641 0.000 0.799 77 E N 2.932 123.145 120.200 0.021 0.000 2.404 77 E HA 0.001 4.351 4.350 -0.000 0.000 0.261 77 E C -0.476 176.218 176.600 0.156 0.000 1.074 77 E CA -0.218 56.222 56.400 0.067 0.000 0.917 77 E CB 0.385 30.108 29.700 0.037 0.000 0.965 77 E HN 0.321 nan 8.360 nan 0.000 0.433 78 Q N 3.227 123.125 119.800 0.165 0.000 2.339 78 Q HA 0.156 4.496 4.340 -0.000 0.000 0.268 78 Q C 0.689 176.775 176.000 0.143 0.000 1.027 78 Q CA -0.325 55.618 55.803 0.234 0.000 0.759 78 Q CB 1.898 30.852 28.738 0.359 0.000 1.244 78 Q HN 0.496 nan 8.270 nan 0.000 0.464 79 V N 2.149 122.127 119.914 0.108 0.000 2.287 79 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 79 V C 1.073 177.196 176.094 0.048 0.000 1.053 79 V CA 1.727 64.041 62.300 0.023 0.000 1.027 79 V CB -0.095 31.693 31.823 -0.058 0.000 0.646 79 V HN 0.589 nan 8.190 nan 0.000 0.447 80 I N -1.253 119.376 120.570 0.098 0.000 2.412 80 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 80 I C 0.650 176.874 176.117 0.178 0.000 0.987 80 I CA -0.249 61.125 61.300 0.123 0.000 1.180 80 I CB 1.579 39.647 38.000 0.113 0.000 1.340 80 I HN 0.032 nan 8.210 nan 0.000 0.455 81 H N 2.649 121.726 119.070 0.012 0.000 3.457 81 H HA 0.336 4.892 4.556 -0.000 0.000 0.255 81 H C -0.685 174.491 175.328 -0.253 0.000 1.082 81 H CA 0.238 56.246 56.048 -0.068 0.000 1.189 81 H CB 0.531 30.292 29.762 -0.002 0.000 1.511 81 H HN 0.609 nan 8.280 nan 0.000 0.527 82 H N -0.987 118.004 119.070 -0.132 0.000 2.990 82 H HA 0.572 5.128 4.556 -0.000 0.000 0.343 82 H C -1.384 173.943 175.328 -0.001 0.000 1.270 82 H CA -0.500 55.454 56.048 -0.157 0.000 1.118 82 H CB 2.384 31.921 29.762 -0.375 0.000 1.861 82 H HN 0.102 nan 8.280 nan 0.000 0.544 83 I N 0.501 121.164 120.570 0.156 0.000 2.721 83 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 83 I C -1.964 174.217 176.117 0.107 0.000 1.674 83 I CA -0.432 60.942 61.300 0.124 0.000 0.993 83 I CB 1.510 39.548 38.000 0.065 0.000 1.448 83 I HN 0.680 nan 8.210 nan 0.000 0.500 84 R N 6.138 126.692 120.500 0.090 0.000 3.958 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.304 84 R C -1.491 174.831 176.300 0.037 0.000 1.016 84 R CA -0.715 55.424 56.100 0.066 0.000 1.222 84 R CB 1.101 31.462 30.300 0.102 0.000 1.304 84 R HN 0.865 nan 8.270 nan 0.000 0.462 85 R N 4.844 125.347 120.500 0.006 0.000 2.486 85 R HA -0.002 4.338 4.340 -0.000 0.000 0.303 85 R C 0.555 176.848 176.300 -0.012 0.000 0.958 85 R CA 0.579 56.667 56.100 -0.020 0.000 1.077 85 R CB 0.343 30.617 30.300 -0.043 0.000 0.921 85 R HN 0.634 nan 8.270 nan 0.000 0.406 86 I N 1.799 122.357 120.570 -0.019 0.000 3.265 86 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 86 I C 1.026 177.122 176.117 -0.035 0.000 1.207 86 I CA 0.278 61.567 61.300 -0.017 0.000 1.449 86 I CB 0.324 38.316 38.000 -0.014 0.000 1.121 86 I HN 0.449 nan 8.210 nan 0.000 0.442 87 S N 2.200 117.863 115.700 -0.061 0.000 3.681 87 S HA 0.238 4.708 4.470 -0.000 0.000 0.203 87 S C 0.143 174.702 174.600 -0.067 0.000 1.408 87 S CA -0.662 57.489 58.200 -0.082 0.000 0.942 87 S CB -0.627 62.489 63.200 -0.141 0.000 1.437 87 S HN 0.034 nan 8.310 nan 0.000 0.482 88 K N 3.425 123.801 120.400 -0.039 0.000 2.276 88 K HA 0.254 4.574 4.320 -0.000 0.000 0.259 88 K C -2.395 174.195 176.600 -0.016 0.000 1.001 88 K CA -1.623 54.649 56.287 -0.026 0.000 0.927 88 K CB -0.203 32.291 32.500 -0.010 0.000 0.969 88 K HN 0.306 nan 8.250 nan 0.000 0.490 89 P HA -0.057 nan 4.420 nan 0.000 0.263 89 P C 0.532 177.847 177.300 0.026 0.000 1.195 89 P CA 0.852 63.967 63.100 0.026 0.000 0.762 89 P CB 0.835 32.566 31.700 0.051 0.000 0.799 90 G N 4.041 112.861 108.800 0.033 0.000 2.956 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G C 0.775 175.695 174.900 0.033 0.000 1.316 90 G CA -0.429 44.691 45.100 0.034 0.000 0.819 90 G HN 0.602 nan 8.290 nan 0.000 0.544 91 R N 1.870 122.383 120.500 0.020 0.000 4.518 91 R HA 0.422 4.762 4.340 -0.000 0.000 0.243 91 R C 0.668 176.970 176.300 0.003 0.000 1.720 91 R CA -0.442 55.668 56.100 0.017 0.000 1.526 91 R CB -0.610 29.695 30.300 0.008 0.000 1.425 91 R HN 0.398 nan 8.270 nan 0.000 0.787 92 R N -0.554 119.957 120.500 0.018 0.000 2.679 92 R HA 0.158 4.498 4.340 -0.000 0.000 0.268 92 R C -0.511 175.760 176.300 -0.048 0.000 1.044 92 R CA 0.289 56.367 56.100 -0.037 0.000 1.105 92 R CB 0.735 31.064 30.300 0.048 0.000 0.989 92 R HN -0.016 nan 8.270 nan 0.000 0.447 93 V N 4.549 124.328 119.914 -0.225 0.000 2.638 93 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 93 V C -1.038 174.859 176.094 -0.329 0.000 1.052 93 V CA -0.712 61.504 62.300 -0.141 0.000 0.885 93 V CB 1.344 33.117 31.823 -0.084 0.000 0.999 93 V HN 0.645 nan 8.190 nan 0.000 0.424 94 Y N 2.788 123.088 120.300 -0.001 0.000 2.805 94 Y HA 0.867 5.417 4.550 -0.000 0.000 0.321 94 Y C 0.503 176.403 175.900 -0.000 0.000 1.203 94 Y CA -0.597 57.502 58.100 -0.000 0.000 1.165 94 Y CB 1.788 40.249 38.460 0.001 0.000 1.371 94 Y HN 0.510 nan 8.280 nan 0.000 0.564 95 V N -2.556 117.473 119.914 0.192 0.000 4.821 95 V HA 1.082 5.202 4.120 -0.000 0.000 0.304 95 V C -0.381 175.759 176.094 0.077 0.000 1.525 95 V CA -0.220 62.139 62.300 0.098 0.000 0.847 95 V CB 1.111 32.970 31.823 0.060 0.000 1.269 95 V HN 0.983 nan 8.190 nan 0.000 0.454 96 G N -1.665 107.165 108.800 0.050 0.000 2.827 96 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 96 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 96 G C 0.152 175.069 174.900 0.028 0.000 1.362 96 G CA 0.221 45.342 45.100 0.034 0.000 0.809 96 G HN 1.286 nan 8.290 nan 0.000 0.522 97 V N 0.182 120.108 119.914 0.020 0.000 2.261 97 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 97 V C 2.432 178.536 176.094 0.016 0.000 1.047 97 V CA 2.768 65.079 62.300 0.017 0.000 1.015 97 V CB -0.520 31.311 31.823 0.013 0.000 0.642 97 V HN 0.687 nan 8.190 nan 0.000 0.446 98 K N -0.513 119.895 120.400 0.013 0.000 2.305 98 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 98 K C 1.702 178.310 176.600 0.012 0.000 1.047 98 K CA 1.012 57.306 56.287 0.011 0.000 0.976 98 K CB -0.035 32.470 32.500 0.008 0.000 0.765 98 K HN 0.615 nan 8.250 nan 0.000 0.474 99 E N 1.014 121.223 120.200 0.016 0.000 2.512 99 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 99 E C -0.090 176.521 176.600 0.018 0.000 1.083 99 E CA -0.012 56.398 56.400 0.017 0.000 0.873 99 E CB -0.045 29.669 29.700 0.023 0.000 0.897 99 E HN 0.277 nan 8.360 nan 0.000 0.514 100 I N 4.027 124.609 120.570 0.018 0.000 2.618 100 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 100 I C -1.720 174.405 176.117 0.014 0.000 1.146 100 I CA -1.769 59.542 61.300 0.018 0.000 1.425 100 I CB 0.104 38.115 38.000 0.019 0.000 1.383 100 I HN -0.144 nan 8.210 nan 0.000 0.562 101 P HA 0.046 nan 4.420 nan 0.000 0.265 101 P C -0.552 176.755 177.300 0.013 0.000 1.193 101 P CA -0.007 63.099 63.100 0.010 0.000 0.765 101 P CB 0.535 32.242 31.700 0.010 0.000 0.823 102 R N 1.127 121.633 120.500 0.010 0.000 2.616 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.427 102 R C 0.064 176.370 176.300 0.010 0.000 1.030 102 R CA -0.504 55.603 56.100 0.011 0.000 1.133 102 R CB 0.367 30.672 30.300 0.008 0.000 1.444 102 R HN 0.231 nan 8.270 nan 0.000 0.578 103 V N 2.211 122.130 119.914 0.010 0.000 2.975 103 V HA -0.190 3.930 4.120 -0.000 0.000 0.300 103 V C 1.288 177.391 176.094 0.016 0.000 1.186 103 V CA 0.499 62.803 62.300 0.006 0.000 1.311 103 V CB 0.167 31.995 31.823 0.009 0.000 0.917 103 V HN 0.593 nan 8.190 nan 0.000 0.512 104 R N 1.055 121.561 120.500 0.010 0.000 4.010 104 R HA -0.218 4.122 4.340 -0.000 0.000 0.409 104 R C 0.902 177.211 176.300 0.016 0.000 1.120 104 R CA 1.176 57.288 56.100 0.020 0.000 1.244 104 R CB -1.570 28.757 30.300 0.044 0.000 1.799 104 R HN 0.961 nan 8.270 nan 0.000 0.559 105 R N 0.173 120.680 120.500 0.012 0.000 3.059 105 R HA -0.222 4.118 4.340 -0.000 0.000 0.251 105 R C 0.879 177.187 176.300 0.013 0.000 0.886 105 R CA 2.108 58.214 56.100 0.010 0.000 0.634 105 R CB -1.772 28.532 30.300 0.005 0.000 1.282 105 R HN 0.926 nan 8.270 nan 0.000 0.487 106 G N -0.330 108.480 108.800 0.017 0.000 2.234 106 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 106 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 106 G C 0.688 175.598 174.900 0.016 0.000 0.987 106 G CA 0.449 45.559 45.100 0.016 0.000 0.625 106 G HN 0.420 nan 8.290 nan 0.000 0.532 107 L N 0.333 121.568 121.223 0.020 0.000 2.350 107 L HA 0.466 4.806 4.340 -0.000 0.000 0.209 107 L C 2.211 179.100 176.870 0.032 0.000 1.215 107 L CA 0.580 55.434 54.840 0.023 0.000 2.667 107 L CB -0.661 41.416 42.059 0.030 0.000 2.466 107 L HN 0.191 nan 8.230 nan 0.000 1.095 108 G N 1.526 110.359 108.800 0.055 0.000 3.102 108 G HA2 0.327 4.287 3.960 -0.000 0.000 0.264 108 G HA3 0.327 4.287 3.960 -0.000 0.000 0.264 108 G C 0.306 175.257 174.900 0.084 0.000 0.788 108 G CA -0.399 44.748 45.100 0.078 0.000 2.029 108 G HN 0.329 nan 8.290 nan 0.000 0.608 109 I N -1.180 119.431 120.570 0.069 0.000 3.094 109 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 109 I C 0.536 176.705 176.117 0.088 0.000 1.250 109 I CA -0.369 60.973 61.300 0.069 0.000 1.401 109 I CB 0.748 38.786 38.000 0.064 0.000 1.343 109 I HN 0.223 nan 8.210 nan 0.000 0.599 110 A N 6.829 129.690 122.820 0.068 0.000 2.508 110 A HA 0.651 4.971 4.320 -0.000 0.000 0.336 110 A C -0.228 177.385 177.584 0.048 0.000 1.360 110 A CA -0.583 51.492 52.037 0.064 0.000 0.841 110 A CB -0.180 18.847 19.000 0.046 0.000 1.136 110 A HN 0.653 nan 8.150 nan 0.000 0.489 111 I N 2.277 122.882 120.570 0.058 0.000 2.638 111 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 111 I C -0.248 175.873 176.117 0.007 0.000 1.088 111 I CA 0.075 61.398 61.300 0.037 0.000 1.397 111 I CB 0.980 39.010 38.000 0.049 0.000 1.414 111 I HN 0.456 nan 8.210 nan 0.000 0.566 112 L N 3.949 125.170 121.223 -0.003 0.000 2.388 112 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 112 L C 0.131 176.986 176.870 -0.024 0.000 0.998 112 L CA -0.802 54.023 54.840 -0.025 0.000 0.817 112 L CB 1.825 43.867 42.059 -0.028 0.000 1.338 112 L HN 0.481 nan 8.230 nan 0.000 0.414 113 S N 1.672 117.348 115.700 -0.040 0.000 2.519 113 S HA 0.067 4.537 4.470 -0.000 0.000 0.310 113 S C 0.552 175.148 174.600 -0.007 0.000 1.201 113 S CA -0.552 57.631 58.200 -0.028 0.000 1.179 113 S CB -0.477 62.698 63.200 -0.042 0.000 1.104 113 S HN 0.674 nan 8.310 nan 0.000 0.527 114 T N 3.200 117.757 114.554 0.005 0.000 2.939 114 T HA 0.033 4.383 4.350 -0.000 0.000 0.319 114 T C 1.649 176.369 174.700 0.033 0.000 1.082 114 T CA 0.007 62.119 62.100 0.020 0.000 1.133 114 T CB 0.594 69.474 68.868 0.019 0.000 1.019 114 T HN 0.768 nan 8.240 nan 0.000 0.548 115 S N 1.444 117.175 115.700 0.050 0.000 2.419 115 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 115 S C 0.709 175.335 174.600 0.043 0.000 1.016 115 S CA 0.570 58.808 58.200 0.063 0.000 0.974 115 S CB -0.419 62.824 63.200 0.072 0.000 0.786 115 S HN 0.794 nan 8.310 nan 0.000 0.492 116 K N 2.263 122.683 120.400 0.032 0.000 2.356 116 K HA 0.515 4.835 4.320 -0.000 0.000 0.243 116 K C 0.782 177.394 176.600 0.021 0.000 1.072 116 K CA 0.085 56.387 56.287 0.025 0.000 1.014 116 K CB 0.711 33.224 32.500 0.021 0.000 1.523 116 K HN 0.398 nan 8.250 nan 0.000 0.455 117 G N 0.928 109.741 108.800 0.020 0.000 2.509 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.259 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.259 117 G C -0.789 174.119 174.900 0.013 0.000 1.169 117 G CA -0.495 44.615 45.100 0.016 0.000 0.953 117 G HN 0.340 nan 8.290 nan 0.000 0.563 118 V N 0.714 120.633 119.914 0.009 0.000 2.569 118 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 118 V C 0.123 176.221 176.094 0.006 0.000 1.044 118 V CA -0.417 61.885 62.300 0.003 0.000 0.874 118 V CB 1.332 33.153 31.823 -0.003 0.000 1.002 118 V HN 0.832 nan 8.190 nan 0.000 0.424 119 L N 2.895 124.123 121.223 0.008 0.000 2.469 119 L HA 0.669 5.009 4.340 -0.000 0.000 0.256 119 L C 0.348 177.229 176.870 0.019 0.000 1.006 119 L CA -0.691 54.158 54.840 0.015 0.000 0.832 119 L CB 2.938 45.007 42.059 0.017 0.000 1.421 119 L HN 0.751 nan 8.230 nan 0.000 0.410 120 T N -3.886 110.685 114.554 0.029 0.000 2.788 120 T HA 0.095 4.445 4.350 -0.000 0.000 0.280 120 T C 0.690 175.411 174.700 0.035 0.000 0.984 120 T CA -0.049 62.076 62.100 0.042 0.000 0.972 120 T CB 0.915 69.819 68.868 0.061 0.000 1.039 120 T HN 0.803 nan 8.240 nan 0.000 0.530 121 D N -0.169 120.254 120.400 0.039 0.000 2.183 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 121 D C 1.881 178.198 176.300 0.029 0.000 0.962 121 D CA 0.475 54.493 54.000 0.031 0.000 0.849 121 D CB -0.303 40.516 40.800 0.031 0.000 0.978 121 D HN 0.526 nan 8.370 nan 0.000 0.488 122 R N 0.373 120.892 120.500 0.033 0.000 2.249 122 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 122 R C 1.678 177.992 176.300 0.024 0.000 1.121 122 R CA 1.079 57.195 56.100 0.027 0.000 0.997 122 R CB 0.047 30.364 30.300 0.029 0.000 0.867 122 R HN 0.384 nan 8.270 nan 0.000 0.465 123 E N -0.997 119.218 120.200 0.025 0.000 2.572 123 E HA 0.122 4.472 4.350 -0.000 0.000 0.220 123 E C -0.437 176.175 176.600 0.020 0.000 0.945 123 E CA -0.151 56.262 56.400 0.022 0.000 1.070 123 E CB 0.681 30.395 29.700 0.023 0.000 1.090 123 E HN 0.175 nan 8.360 nan 0.000 0.506 124 A N 1.750 124.583 122.820 0.021 0.000 3.046 124 A HA 0.155 4.475 4.320 -0.000 0.000 0.259 124 A C 0.471 178.066 177.584 0.018 0.000 1.843 124 A CA 0.310 52.359 52.037 0.020 0.000 1.451 124 A CB -0.671 18.342 19.000 0.021 0.000 1.025 124 A HN 0.179 nan 8.150 nan 0.000 0.625 125 R N 0.155 120.665 120.500 0.016 0.000 2.621 125 R HA 0.159 4.499 4.340 -0.000 0.000 0.187 125 R C -0.408 175.899 176.300 0.013 0.000 1.340 125 R CA 0.079 56.187 56.100 0.014 0.000 1.251 125 R CB -0.204 30.104 30.300 0.014 0.000 1.465 125 R HN 0.395 nan 8.270 nan 0.000 0.763 126 K N 1.567 121.975 120.400 0.013 0.000 3.361 126 K HA 0.131 4.451 4.320 -0.000 0.000 0.150 126 K C -0.824 175.783 176.600 0.012 0.000 0.968 126 K CA -0.087 56.207 56.287 0.011 0.000 0.987 126 K CB 0.483 32.990 32.500 0.011 0.000 0.646 126 K HN 0.244 nan 8.250 nan 0.000 0.392 127 L N -0.513 120.717 121.223 0.012 0.000 5.272 127 L HA 0.163 4.503 4.340 -0.000 0.000 0.533 127 L C -0.170 176.708 176.870 0.013 0.000 0.790 127 L CA 1.291 56.139 54.840 0.012 0.000 2.159 127 L CB 0.611 42.677 42.059 0.013 0.000 1.843 127 L HN 0.423 nan 8.230 nan 0.000 0.594 128 G N 1.921 110.729 108.800 0.014 0.000 2.905 128 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G C -0.451 174.461 174.900 0.020 0.000 1.004 128 G CA 0.462 45.572 45.100 0.016 0.000 1.089 128 G HN 0.866 nan 8.290 nan 0.000 0.456 129 V N 0.121 120.049 119.914 0.023 0.000 3.184 129 V HA 1.074 5.194 4.120 -0.000 0.000 0.308 129 V C 1.105 177.222 176.094 0.037 0.000 1.243 129 V CA -0.370 61.947 62.300 0.030 0.000 1.058 129 V CB 1.747 33.586 31.823 0.026 0.000 1.183 129 V HN 2.636 nan 8.190 nan 0.000 0.471 130 G N -1.079 107.749 108.800 0.047 0.000 2.321 130 G HA2 0.252 4.212 3.960 -0.000 0.000 0.177 130 G HA3 0.252 4.212 3.960 -0.000 0.000 0.177 130 G C 0.258 175.223 174.900 0.108 0.000 1.072 130 G CA 0.170 45.306 45.100 0.061 0.000 0.768 130 G HN 1.572 nan 8.290 nan 0.000 0.481 131 G N -0.232 108.629 108.800 0.102 0.000 3.107 131 G HA2 0.460 4.420 3.960 -0.000 0.000 0.155 131 G HA3 0.460 4.420 3.960 -0.000 0.000 0.155 131 G C 0.527 175.490 174.900 0.104 0.000 1.875 131 G CA 0.656 45.864 45.100 0.179 0.000 1.004 131 G HN 0.565 nan 8.290 nan 0.000 0.480 132 E N -1.426 118.697 120.200 -0.129 0.000 2.855 132 E HA 0.522 4.872 4.350 -0.000 0.000 0.259 132 E C -0.710 175.740 176.600 -0.251 0.000 1.390 132 E CA -0.555 55.557 56.400 -0.479 0.000 1.069 132 E CB 0.693 30.134 29.700 -0.432 0.000 1.172 132 E HN 0.221 nan 8.360 nan 0.000 0.668 133 L N 0.602 121.673 121.223 -0.254 0.000 2.333 133 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 133 L C -0.340 176.458 176.870 -0.121 0.000 1.014 133 L CA -0.407 54.348 54.840 -0.142 0.000 0.820 133 L CB 1.319 43.308 42.059 -0.116 0.000 1.352 133 L HN 0.667 nan 8.230 nan 0.000 0.421 134 I N 0.308 120.832 120.570 -0.077 0.000 4.518 134 I HA 0.293 4.463 4.170 -0.000 0.000 0.247 134 I C -0.642 175.456 176.117 -0.032 0.000 0.994 134 I CA -0.187 61.073 61.300 -0.066 0.000 2.009 134 I CB 1.141 39.105 38.000 -0.060 0.000 1.547 134 I HN 0.680 nan 8.210 nan 0.000 0.463 135 C N 0.411 119.710 119.300 -0.002 0.000 3.146 135 C HA 0.462 4.922 4.460 -0.000 0.000 0.405 135 C C -0.654 174.377 174.990 0.069 0.000 1.012 135 C CA -1.081 57.957 59.018 0.034 0.000 1.217 135 C CB 0.258 28.023 27.740 0.040 0.000 1.599 135 C HN 0.448 nan 8.230 nan 0.000 0.567 136 E N 1.008 121.258 120.200 0.084 0.000 2.392 136 E HA 0.582 4.932 4.350 -0.000 0.000 0.256 136 E C -0.571 176.145 176.600 0.193 0.000 1.145 136 E CA -0.434 56.031 56.400 0.109 0.000 0.929 136 E CB 1.257 30.999 29.700 0.071 0.000 0.998 136 E HN 0.597 nan 8.360 nan 0.000 0.442 137 V N 2.751 122.794 119.914 0.216 0.000 2.623 137 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 137 V C -0.746 175.548 176.094 0.334 0.000 1.054 137 V CA -0.827 61.638 62.300 0.276 0.000 0.882 137 V CB 0.797 32.738 31.823 0.197 0.000 1.002 137 V HN 0.659 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.327 121.300 0.045 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 138 W CB 0.000 29.384 29.460 -0.126 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535