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 3fvb_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMKGEPKVI ERLNEALFLE LGAVNQYWLH YRLLNDWGYT RLAKKEREES DATA SEQUENCE IEEMHHADKL IDRIIFLEGF PNLQTVSPLR IGQNVKEVLE ADLKGEYDAR DATA SEQUENCE ASYKESREIC DKLGDYVSKQ LFDELLADEE GHIDFLETQL DLLAKIGGER DATA SEQUENCE YGQLNAAPAD E 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 -1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 0 S N -2.114 113.568 115.700 -0.030 0.000 2.541 0 S HA 0.547 5.019 4.470 0.002 0.000 0.271 0 S C 0.972 175.513 174.600 -0.097 0.000 1.133 0 S CA 0.849 59.013 58.200 -0.059 0.000 0.876 0 S CB 1.186 64.354 63.200 -0.054 0.000 1.105 0 S HN 1.899 nan 8.310 nan 0.000 0.470 1 M N 2.675 122.168 119.600 -0.178 0.000 2.561 1 M HA 0.442 4.923 4.480 0.002 0.000 0.238 1 M C 0.724 176.854 176.300 -0.282 0.000 1.131 1 M CA 0.732 55.830 55.300 -0.337 0.000 1.046 1 M CB -1.417 30.757 32.600 -0.710 0.000 1.532 1 M HN 0.685 nan 8.290 nan 0.000 0.497 2 K N 2.110 122.409 120.400 -0.168 0.000 2.437 2 K HA 0.281 4.603 4.320 0.002 0.000 0.277 2 K C 0.823 177.370 176.600 -0.087 0.000 1.073 2 K CA 0.337 56.556 56.287 -0.114 0.000 1.105 2 K CB -0.080 32.377 32.500 -0.072 0.000 0.881 2 K HN 0.582 nan 8.250 nan 0.000 0.475 3 G N 3.301 112.058 108.800 -0.072 0.000 2.537 3 G HA2 0.058 4.019 3.960 0.002 0.000 0.273 3 G HA3 0.058 4.019 3.960 0.002 0.000 0.273 3 G C -0.579 174.308 174.900 -0.020 0.000 1.189 3 G CA -0.637 44.441 45.100 -0.036 0.000 0.881 3 G HN 0.602 nan 8.290 nan 0.000 0.535 4 E N 0.981 121.174 120.200 -0.012 0.000 2.415 4 E HA 0.025 4.377 4.350 0.002 0.000 0.263 4 E C -1.305 175.296 176.600 0.002 0.000 0.995 4 E CA -1.288 55.106 56.400 -0.010 0.000 0.915 4 E CB 1.445 31.137 29.700 -0.014 0.000 0.951 4 E HN 0.127 nan 8.360 nan 0.000 0.449 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 1.259 178.566 177.300 0.012 0.000 1.150 5 P CA 1.510 64.615 63.100 0.007 0.000 0.843 5 P CB 0.326 32.027 31.700 0.001 0.000 0.787 6 K N -0.142 120.261 120.400 0.005 0.000 2.148 6 K HA -0.065 4.256 4.320 0.002 0.000 0.204 6 K C 1.742 178.352 176.600 0.016 0.000 1.050 6 K CA 1.183 57.472 56.287 0.004 0.000 0.942 6 K CB -1.139 31.356 32.500 -0.007 0.000 0.724 6 K HN -0.096 nan 8.250 nan 0.000 0.446 7 V N 0.868 120.797 119.914 0.025 0.000 2.358 7 V HA -0.197 3.925 4.120 0.002 0.000 0.246 7 V C 2.214 178.367 176.094 0.097 0.000 1.047 7 V CA 1.823 64.160 62.300 0.062 0.000 1.035 7 V CB -0.359 31.500 31.823 0.060 0.000 0.658 7 V HN 0.270 nan 8.190 nan 0.000 0.452 8 I N 0.005 120.617 120.570 0.069 0.000 2.226 8 I HA -0.265 3.906 4.170 0.002 0.000 0.245 8 I C 2.574 178.738 176.117 0.078 0.000 1.100 8 I CA 1.843 63.187 61.300 0.074 0.000 1.374 8 I CB -0.353 37.679 38.000 0.053 0.000 1.057 8 I HN 0.408 nan 8.210 nan 0.000 0.413 9 E N 0.994 121.228 120.200 0.057 0.000 2.070 9 E HA -0.275 4.076 4.350 0.002 0.000 0.197 9 E C 2.370 179.013 176.600 0.073 0.000 1.004 9 E CA 1.334 57.762 56.400 0.047 0.000 0.805 9 E CB 0.105 29.817 29.700 0.021 0.000 0.744 9 E HN 0.244 nan 8.360 nan 0.000 0.451 10 R N 0.220 120.769 120.500 0.081 0.000 2.096 10 R HA -0.110 4.231 4.340 0.002 0.000 0.235 10 R C 2.530 179.010 176.300 0.300 0.000 1.127 10 R CA 0.884 57.045 56.100 0.101 0.000 0.968 10 R CB -0.932 29.340 30.300 -0.046 0.000 0.861 10 R HN 0.342 nan 8.270 nan 0.000 0.440 11 L N 0.864 122.283 121.223 0.328 0.000 2.046 11 L HA -0.159 4.182 4.340 0.002 0.000 0.208 11 L C 2.095 179.072 176.870 0.178 0.000 1.077 11 L CA 1.130 56.139 54.840 0.282 0.000 0.747 11 L CB -0.476 41.664 42.059 0.136 0.000 0.896 11 L HN 0.147 nan 8.230 nan 0.000 0.432 12 N N -0.122 118.659 118.700 0.135 0.000 2.244 12 N HA -0.212 4.529 4.740 0.002 0.000 0.183 12 N C 1.779 177.377 175.510 0.147 0.000 1.016 12 N CA 1.115 54.229 53.050 0.107 0.000 0.866 12 N CB 0.014 38.540 38.487 0.064 0.000 0.980 12 N HN 0.428 nan 8.380 nan 0.000 0.430 13 E N 0.651 120.946 120.200 0.157 0.000 2.077 13 E HA -0.120 4.231 4.350 0.002 0.000 0.193 13 E C 1.772 178.569 176.600 0.328 0.000 0.989 13 E CA 1.113 57.635 56.400 0.204 0.000 0.800 13 E CB -0.002 29.791 29.700 0.155 0.000 0.746 13 E HN 0.294 nan 8.360 nan 0.000 0.452 14 A N 1.040 124.081 122.820 0.368 0.000 1.902 14 A HA -0.149 4.173 4.320 0.002 0.000 0.217 14 A C 2.136 179.906 177.584 0.310 0.000 1.181 14 A CA 1.245 53.562 52.037 0.467 0.000 0.623 14 A CB -0.644 18.629 19.000 0.455 0.000 0.818 14 A HN 0.397 nan 8.150 nan 0.000 0.443 15 L N -1.427 119.926 121.223 0.217 0.000 2.046 15 L HA -0.101 4.240 4.340 0.002 0.000 0.208 15 L C 2.157 179.146 176.870 0.198 0.000 1.077 15 L CA 2.194 57.127 54.840 0.154 0.000 0.747 15 L CB -0.880 41.238 42.059 0.098 0.000 0.896 15 L HN 0.424 nan 8.230 nan 0.000 0.432 16 F N -0.284 119.707 119.950 0.069 0.000 2.095 16 F HA -0.244 4.284 4.527 0.002 0.000 0.298 16 F C 2.093 177.924 175.800 0.052 0.000 1.104 16 F CA 1.917 59.948 58.000 0.051 0.000 1.232 16 F CB -0.399 38.634 39.000 0.055 0.000 0.987 16 F HN 0.065 nan 8.300 nan 0.000 0.475 17 L N -0.187 121.114 121.223 0.130 0.000 2.056 17 L HA -0.171 4.170 4.340 0.002 0.000 0.207 17 L C 2.546 179.411 176.870 -0.008 0.000 1.078 17 L CA 1.244 56.082 54.840 -0.003 0.000 0.749 17 L CB -0.786 41.341 42.059 0.113 0.000 0.901 17 L HN 0.101 nan 8.230 nan 0.000 0.433 18 E N 0.372 120.629 120.200 0.094 0.000 2.077 18 E HA -0.181 4.170 4.350 0.002 0.000 0.193 18 E C 2.348 178.934 176.600 -0.024 0.000 0.989 18 E CA 1.142 57.589 56.400 0.078 0.000 0.800 18 E CB -0.243 29.541 29.700 0.140 0.000 0.746 18 E HN 0.501 nan 8.360 nan 0.000 0.452 19 L N 0.145 121.346 121.223 -0.037 0.000 2.093 19 L HA -0.081 4.260 4.340 0.002 0.000 0.208 19 L C 2.534 179.320 176.870 -0.140 0.000 1.085 19 L CA 1.171 55.966 54.840 -0.076 0.000 0.755 19 L CB -0.791 41.240 42.059 -0.047 0.000 0.904 19 L HN 0.173 nan 8.230 nan 0.000 0.435 20 G N -0.160 108.515 108.800 -0.208 0.000 2.418 20 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 20 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 20 G C 1.779 176.528 174.900 -0.251 0.000 1.158 20 G CA 0.856 45.809 45.100 -0.246 0.000 0.771 20 G HN 0.462 nan 8.290 nan 0.000 0.545 21 A N 0.061 122.709 122.820 -0.286 0.000 1.898 21 A HA 0.128 4.449 4.320 0.002 0.000 0.216 21 A C 2.605 179.844 177.584 -0.576 0.000 1.181 21 A CA 1.673 53.376 52.037 -0.557 0.000 0.620 21 A CB -0.648 18.086 19.000 -0.443 0.000 0.819 21 A HN 0.241 nan 8.150 nan 0.000 0.442 22 V N 1.123 120.887 119.914 -0.251 0.000 2.252 22 V HA -0.322 3.799 4.120 0.002 0.000 0.249 22 V C 2.334 178.428 176.094 -0.001 0.000 1.056 22 V CA 2.439 64.689 62.300 -0.084 0.000 1.022 22 V CB -0.994 30.793 31.823 -0.060 0.000 0.641 22 V HN 0.580 nan 8.190 nan 0.000 0.445 23 N N -0.401 118.264 118.700 -0.059 0.000 2.171 23 N HA -0.162 4.579 4.740 0.002 0.000 0.184 23 N C 1.844 177.358 175.510 0.007 0.000 1.021 23 N CA 1.436 54.487 53.050 0.003 0.000 0.854 23 N CB -0.399 38.058 38.487 -0.050 0.000 0.994 23 N HN 0.651 nan 8.380 nan 0.000 0.426 24 Q N -0.502 119.229 119.800 -0.116 0.000 2.050 24 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 24 Q C 1.240 177.252 176.000 0.020 0.000 0.980 24 Q CA 1.277 56.984 55.803 -0.160 0.000 0.840 24 Q CB -0.084 28.538 28.738 -0.193 0.000 0.898 24 Q HN 0.334 nan 8.270 nan 0.000 0.424 25 Y N -0.950 119.381 120.300 0.053 0.000 2.242 25 Y HA -0.236 4.316 4.550 0.002 0.000 0.291 25 Y C 2.006 177.992 175.900 0.144 0.000 1.137 25 Y CA 0.348 58.526 58.100 0.130 0.000 1.181 25 Y CB -1.120 37.420 38.460 0.133 0.000 0.989 25 Y HN 0.388 nan 8.280 nan 0.000 0.527 26 W N 0.257 121.670 121.300 0.189 0.000 2.355 26 W HA -0.215 4.446 4.660 0.001 0.000 0.309 26 W C 2.113 178.727 176.519 0.159 0.000 1.206 26 W CA 1.409 58.869 57.345 0.192 0.000 1.284 26 W CB -0.510 29.015 29.460 0.107 0.000 1.145 26 W HN 0.138 nan 8.180 nan 0.000 0.502 27 L N 0.540 121.893 121.223 0.218 0.000 2.046 27 L HA -0.189 4.152 4.340 0.002 0.000 0.208 27 L C 2.398 179.260 176.870 -0.014 0.000 1.077 27 L CA 2.233 57.109 54.840 0.061 0.000 0.747 27 L CB -1.466 40.596 42.059 0.005 0.000 0.896 27 L HN 0.002 nan 8.230 nan 0.000 0.432 28 H N -2.626 116.454 119.070 0.016 0.000 2.387 28 H HA -0.247 4.310 4.556 0.002 0.000 0.299 28 H C 1.996 177.228 175.328 -0.160 0.000 1.099 28 H CA 1.543 57.552 56.048 -0.066 0.000 1.315 28 H CB -0.137 29.660 29.762 0.058 0.000 1.380 28 H HN 0.527 nan 8.280 nan 0.000 0.513 29 Y N 1.773 121.996 120.300 -0.128 0.000 2.097 29 Y HA -0.240 4.311 4.550 0.002 0.000 0.282 29 Y C 2.273 177.982 175.900 -0.319 0.000 1.152 29 Y CA 1.281 59.205 58.100 -0.293 0.000 1.136 29 Y CB -0.253 37.881 38.460 -0.544 0.000 0.975 29 Y HN -0.078 nan 8.280 nan 0.000 0.498 30 R N 0.520 120.518 120.500 -0.837 0.000 2.096 30 R HA -0.099 4.242 4.340 0.002 0.000 0.235 30 R C 2.430 178.391 176.300 -0.565 0.000 1.127 30 R CA 1.553 57.164 56.100 -0.814 0.000 0.968 30 R CB -0.986 29.033 30.300 -0.469 0.000 0.861 30 R HN 0.473 nan 8.270 nan 0.000 0.440 31 L N 0.410 121.313 121.223 -0.533 0.000 2.027 31 L HA -0.159 4.182 4.340 0.002 0.000 0.206 31 L C 2.514 178.614 176.870 -1.284 0.000 1.074 31 L CA 1.114 55.428 54.840 -0.877 0.000 0.745 31 L CB -0.513 41.016 42.059 -0.884 0.000 0.898 31 L HN 0.110 nan 8.230 nan 0.000 0.433 32 L N -0.222 120.494 121.223 -0.844 0.000 2.079 32 L HA -0.259 4.082 4.340 0.002 0.000 0.210 32 L C 2.523 179.281 176.870 -0.188 0.000 1.081 32 L CA 1.366 55.974 54.840 -0.387 0.000 0.752 32 L CB -0.706 41.295 42.059 -0.097 0.000 0.896 32 L HN 0.453 nan 8.230 nan 0.000 0.433 33 N N 0.308 118.834 118.700 -0.290 0.000 2.084 33 N HA -0.267 4.475 4.740 0.002 0.000 0.190 33 N C 1.601 177.007 175.510 -0.174 0.000 1.030 33 N CA 2.004 54.926 53.050 -0.213 0.000 0.849 33 N CB 0.006 38.297 38.487 -0.326 0.000 1.012 33 N HN 0.366 nan 8.380 nan 0.000 0.423 34 D N -0.370 119.888 120.400 -0.237 0.000 2.144 34 D HA -0.162 4.479 4.640 0.002 0.000 0.199 34 D C 1.424 177.769 176.300 0.075 0.000 0.984 34 D CA 1.121 55.060 54.000 -0.101 0.000 0.834 34 D CB -0.178 40.551 40.800 -0.119 0.000 0.955 34 D HN 0.348 nan 8.370 nan 0.000 0.465 35 W N -0.025 121.239 121.300 -0.060 0.000 2.800 35 W HA 0.378 5.039 4.660 0.001 0.000 0.249 35 W C 1.860 178.150 176.519 -0.381 0.000 1.294 35 W CA 0.962 58.248 57.345 -0.099 0.000 1.402 35 W CB -0.665 28.861 29.460 0.111 0.000 1.126 35 W HN 0.284 nan 8.180 nan 0.000 0.652 36 G N -1.169 107.536 108.800 -0.159 0.000 2.179 36 G HA2 -0.294 3.667 3.960 0.002 0.000 0.220 36 G HA3 -0.294 3.667 3.960 0.002 0.000 0.220 36 G C -0.158 174.512 174.900 -0.382 0.000 0.990 36 G CA -0.210 44.707 45.100 -0.305 0.000 0.646 36 G HN 0.222 nan 8.290 nan 0.000 0.517 37 Y N 2.753 123.105 120.300 0.088 0.000 2.735 37 Y HA 0.354 4.905 4.550 0.002 0.000 0.354 37 Y C 2.248 178.159 175.900 0.019 0.000 1.288 37 Y CA 0.349 58.483 58.100 0.057 0.000 1.836 37 Y CB -0.491 38.032 38.460 0.104 0.000 1.920 37 Y HN 0.274 nan 8.280 nan 0.000 0.438 38 T N -2.695 111.900 114.554 0.068 0.000 2.833 38 T HA -0.178 4.174 4.350 0.002 0.000 0.269 38 T C 1.914 176.648 174.700 0.057 0.000 1.054 38 T CA 1.090 63.218 62.100 0.047 0.000 1.135 38 T CB 0.061 68.937 68.868 0.013 0.000 0.869 38 T HN 0.458 nan 8.240 nan 0.000 0.466 39 R N 0.286 120.819 120.500 0.055 0.000 2.066 39 R HA 0.145 4.486 4.340 0.002 0.000 0.232 39 R C 2.456 178.785 176.300 0.048 0.000 1.131 39 R CA 1.050 57.171 56.100 0.034 0.000 0.955 39 R CB -0.729 29.579 30.300 0.013 0.000 0.851 39 R HN 0.279 nan 8.270 nan 0.000 0.432 40 L N 1.229 122.497 121.223 0.075 0.000 2.093 40 L HA -0.032 4.309 4.340 0.002 0.000 0.208 40 L C 2.307 179.227 176.870 0.083 0.000 1.085 40 L CA 1.692 56.589 54.840 0.094 0.000 0.755 40 L CB -0.734 41.392 42.059 0.113 0.000 0.904 40 L HN 0.144 nan 8.230 nan 0.000 0.435 41 A N -0.585 122.293 122.820 0.097 0.000 1.917 41 A HA -0.273 4.048 4.320 0.002 0.000 0.219 41 A C 2.356 180.000 177.584 0.101 0.000 1.182 41 A CA 2.112 54.227 52.037 0.129 0.000 0.633 41 A CB -0.526 18.549 19.000 0.124 0.000 0.819 41 A HN 0.504 nan 8.150 nan 0.000 0.448 42 K N -0.692 119.723 120.400 0.025 0.000 2.057 42 K HA -0.185 4.136 4.320 0.002 0.000 0.207 42 K C 2.216 178.735 176.600 -0.134 0.000 1.049 42 K CA 1.639 57.873 56.287 -0.087 0.000 0.931 42 K CB -0.136 32.331 32.500 -0.055 0.000 0.714 42 K HN 0.348 nan 8.250 nan 0.000 0.440 43 K N 1.786 122.142 120.400 -0.074 0.000 2.057 43 K HA -0.200 4.121 4.320 0.002 0.000 0.207 43 K C 1.881 178.395 176.600 -0.144 0.000 1.049 43 K CA 1.690 57.911 56.287 -0.109 0.000 0.931 43 K CB -0.159 32.320 32.500 -0.035 0.000 0.714 43 K HN -0.011 nan 8.250 nan 0.000 0.440 44 E N 0.322 120.469 120.200 -0.088 0.000 2.077 44 E HA -0.143 4.208 4.350 0.002 0.000 0.193 44 E C 2.059 178.569 176.600 -0.151 0.000 0.989 44 E CA 1.338 57.684 56.400 -0.090 0.000 0.800 44 E CB -0.143 29.569 29.700 0.019 0.000 0.746 44 E HN 0.329 nan 8.360 nan 0.000 0.452 45 R N 0.382 120.677 120.500 -0.342 0.000 2.081 45 R HA -0.172 4.169 4.340 0.002 0.000 0.235 45 R C 2.029 178.165 176.300 -0.273 0.000 1.131 45 R CA 1.842 57.568 56.100 -0.625 0.000 0.960 45 R CB -0.132 29.419 30.300 -1.247 0.000 0.856 45 R HN 0.247 nan 8.270 nan 0.000 0.436 46 E N -0.099 119.965 120.200 -0.227 0.000 2.077 46 E HA -0.193 4.158 4.350 0.002 0.000 0.193 46 E C 1.959 178.485 176.600 -0.122 0.000 0.989 46 E CA 1.081 57.392 56.400 -0.150 0.000 0.800 46 E CB 0.021 29.619 29.700 -0.170 0.000 0.746 46 E HN 0.332 nan 8.360 nan 0.000 0.452 47 E N 0.519 120.619 120.200 -0.166 0.000 2.077 47 E HA -0.160 4.191 4.350 0.002 0.000 0.193 47 E C 2.132 178.798 176.600 0.110 0.000 0.989 47 E CA 0.753 57.052 56.400 -0.169 0.000 0.800 47 E CB -0.556 28.903 29.700 -0.401 0.000 0.746 47 E HN 0.059 nan 8.360 nan 0.000 0.452 48 S N 0.410 116.247 115.700 0.228 0.000 2.365 48 S HA -0.156 4.315 4.470 0.002 0.000 0.225 48 S C 2.104 176.809 174.600 0.174 0.000 1.039 48 S CA 1.179 59.568 58.200 0.315 0.000 1.033 48 S CB -0.270 63.205 63.200 0.458 0.000 0.887 48 S HN 0.197 nan 8.310 nan 0.000 0.447 49 I N 1.604 122.260 120.570 0.143 0.000 2.226 49 I HA -0.152 4.019 4.170 0.002 0.000 0.245 49 I C 2.655 178.818 176.117 0.077 0.000 1.100 49 I CA 1.344 62.695 61.300 0.085 0.000 1.374 49 I CB -0.428 37.633 38.000 0.102 0.000 1.057 49 I HN 0.350 nan 8.210 nan 0.000 0.413 50 E N 0.815 121.031 120.200 0.027 0.000 2.085 50 E HA -0.230 4.121 4.350 0.002 0.000 0.194 50 E C 2.019 178.479 176.600 -0.233 0.000 0.994 50 E CA 1.209 57.564 56.400 -0.075 0.000 0.801 50 E CB -0.255 29.331 29.700 -0.190 0.000 0.743 50 E HN 0.543 nan 8.360 nan 0.000 0.453 51 E N 0.435 120.549 120.200 -0.143 0.000 2.150 51 E HA -0.096 4.255 4.350 0.002 0.000 0.193 51 E C 2.121 178.684 176.600 -0.061 0.000 0.985 51 E CA 0.597 56.927 56.400 -0.117 0.000 0.814 51 E CB -0.327 29.372 29.700 -0.001 0.000 0.752 51 E HN 0.370 nan 8.360 nan 0.000 0.466 52 M N 0.283 119.834 119.600 -0.081 0.000 2.108 52 M HA -0.165 4.316 4.480 0.002 0.000 0.261 52 M C 2.216 178.403 176.300 -0.188 0.000 1.066 52 M CA 1.323 56.535 55.300 -0.148 0.000 1.107 52 M CB -0.471 31.997 32.600 -0.221 0.000 1.356 52 M HN 0.161 nan 8.290 nan 0.000 0.406 53 H N -0.938 118.090 119.070 -0.070 0.000 2.353 53 H HA -0.122 4.435 4.556 0.002 0.000 0.300 53 H C 1.958 177.308 175.328 0.036 0.000 1.090 53 H CA 1.669 57.693 56.048 -0.042 0.000 1.327 53 H CB -0.649 29.075 29.762 -0.063 0.000 1.383 53 H HN 0.630 nan 8.280 nan 0.000 0.508 54 H N 0.135 119.245 119.070 0.067 0.000 2.319 54 H HA -0.091 4.466 4.556 0.002 0.000 0.299 54 H C 2.434 177.741 175.328 -0.034 0.000 1.092 54 H CA 0.655 56.705 56.048 0.003 0.000 1.302 54 H CB 0.196 29.972 29.762 0.023 0.000 1.373 54 H HN 0.338 nan 8.280 nan 0.000 0.497 55 A N 0.937 123.820 122.820 0.106 0.000 1.908 55 A HA -0.257 4.064 4.320 0.002 0.000 0.218 55 A C 2.009 179.587 177.584 -0.011 0.000 1.181 55 A CA 2.076 54.130 52.037 0.028 0.000 0.627 55 A CB -0.521 18.477 19.000 -0.004 0.000 0.818 55 A HN 0.440 nan 8.150 nan 0.000 0.445 56 D N -0.635 119.753 120.400 -0.020 0.000 2.117 56 D HA -0.141 4.500 4.640 0.002 0.000 0.197 56 D C 1.954 178.240 176.300 -0.024 0.000 0.987 56 D CA 1.588 55.569 54.000 -0.032 0.000 0.829 56 D CB -0.122 40.655 40.800 -0.039 0.000 0.961 56 D HN 0.447 nan 8.370 nan 0.000 0.460 57 K N -0.414 119.981 120.400 -0.009 0.000 2.063 57 K HA -0.111 4.210 4.320 0.002 0.000 0.208 57 K C 2.292 178.836 176.600 -0.093 0.000 1.048 57 K CA 0.842 57.100 56.287 -0.049 0.000 0.928 57 K CB -0.157 32.309 32.500 -0.057 0.000 0.713 57 K HN 0.257 nan 8.250 nan 0.000 0.442 58 L N 0.637 121.800 121.223 -0.101 0.000 2.056 58 L HA -0.176 4.166 4.340 0.002 0.000 0.207 58 L C 2.320 179.148 176.870 -0.069 0.000 1.078 58 L CA 1.069 55.838 54.840 -0.119 0.000 0.749 58 L CB -0.393 41.605 42.059 -0.102 0.000 0.901 58 L HN 0.144 nan 8.230 nan 0.000 0.433 59 I N -0.146 120.391 120.570 -0.056 0.000 2.163 59 I HA -0.321 3.850 4.170 0.002 0.000 0.243 59 I C 2.311 178.403 176.117 -0.042 0.000 1.085 59 I CA 1.437 62.701 61.300 -0.059 0.000 1.347 59 I CB -0.374 37.584 38.000 -0.069 0.000 1.044 59 I HN 0.309 nan 8.210 nan 0.000 0.408 60 D N 0.836 121.215 120.400 -0.035 0.000 2.097 60 D HA -0.237 4.404 4.640 0.002 0.000 0.195 60 D C 2.240 178.552 176.300 0.020 0.000 0.989 60 D CA 1.409 55.401 54.000 -0.014 0.000 0.827 60 D CB -0.035 40.747 40.800 -0.031 0.000 0.966 60 D HN -0.008 nan 8.370 nan 0.000 0.456 61 R N 0.267 120.763 120.500 -0.008 0.000 2.081 61 R HA 0.012 4.353 4.340 0.002 0.000 0.235 61 R C 2.467 178.824 176.300 0.095 0.000 1.131 61 R CA 1.083 57.206 56.100 0.038 0.000 0.960 61 R CB -0.762 29.509 30.300 -0.047 0.000 0.856 61 R HN 0.288 nan 8.270 nan 0.000 0.436 62 I N -0.038 120.553 120.570 0.035 0.000 2.163 62 I HA -0.304 3.867 4.170 0.002 0.000 0.243 62 I C 2.092 178.236 176.117 0.045 0.000 1.085 62 I CA 1.526 62.846 61.300 0.034 0.000 1.347 62 I CB -0.253 37.745 38.000 -0.003 0.000 1.044 62 I HN 0.174 nan 8.210 nan 0.000 0.408 63 I N -0.204 120.391 120.570 0.041 0.000 2.315 63 I HA -0.307 3.864 4.170 0.002 0.000 0.248 63 I C 2.466 178.634 176.117 0.085 0.000 1.117 63 I CA 1.253 62.581 61.300 0.047 0.000 1.404 63 I CB -0.365 37.653 38.000 0.030 0.000 1.071 63 I HN 0.178 nan 8.210 nan 0.000 0.419 64 F N 1.735 121.676 119.950 -0.015 0.000 2.161 64 F HA -0.163 4.365 4.527 0.002 0.000 0.300 64 F C 1.920 177.718 175.800 -0.003 0.000 1.089 64 F CA 1.564 59.558 58.000 -0.010 0.000 1.282 64 F CB -0.223 38.767 39.000 -0.017 0.000 1.010 64 F HN -0.090 nan 8.300 nan 0.000 0.485 65 L N 0.410 121.585 121.223 -0.080 0.000 2.627 65 L HA 0.018 4.359 4.340 0.002 0.000 0.233 65 L C 0.385 177.179 176.870 -0.126 0.000 1.144 65 L CA 0.594 55.337 54.840 -0.161 0.000 0.892 65 L CB -0.924 41.135 42.059 -0.000 0.000 1.039 65 L HN 0.207 nan 8.230 nan 0.000 0.442 66 E N -0.718 119.423 120.200 -0.099 0.000 2.637 66 E HA -0.172 4.179 4.350 0.002 0.000 0.265 66 E C 0.670 177.277 176.600 0.011 0.000 1.073 66 E CA 0.274 56.647 56.400 -0.046 0.000 0.778 66 E CB -1.676 27.977 29.700 -0.078 0.000 1.362 66 E HN 0.626 nan 8.360 nan 0.000 0.413 67 G N -0.097 108.724 108.800 0.035 0.000 2.552 67 G HA2 0.582 4.543 3.960 0.002 0.000 0.318 67 G HA3 0.582 4.543 3.960 0.002 0.000 0.318 67 G C -1.143 173.846 174.900 0.148 0.000 1.240 67 G CA -0.720 44.429 45.100 0.082 0.000 1.002 67 G HN 0.080 nan 8.290 nan 0.000 0.493 68 F N 1.350 121.301 119.950 0.002 0.000 2.375 68 F HA 0.533 5.061 4.527 0.002 0.000 0.361 68 F C -2.078 173.730 175.800 0.012 0.000 1.117 68 F CA -2.668 55.334 58.000 0.004 0.000 1.037 68 F CB 2.021 41.020 39.000 -0.000 0.000 1.192 68 F HN 0.101 nan 8.300 nan 0.000 0.452 69 P HA 0.079 nan 4.420 nan 0.000 0.276 69 P C -1.070 176.007 177.300 -0.372 0.000 1.230 69 P CA -0.179 62.727 63.100 -0.323 0.000 0.776 69 P CB 0.564 32.087 31.700 -0.295 0.000 0.888 70 N N 3.211 121.846 118.700 -0.107 0.000 2.485 70 N HA 0.148 4.889 4.740 0.002 0.000 0.243 70 N C -0.539 174.975 175.510 0.006 0.000 0.987 70 N CA -0.383 52.660 53.050 -0.011 0.000 0.940 70 N CB 0.332 38.858 38.487 0.065 0.000 1.122 70 N HN 0.181 nan 8.380 nan 0.000 0.509 71 L N 3.320 124.534 121.223 -0.014 0.000 2.910 71 L HA 0.191 4.533 4.340 0.002 0.000 0.252 71 L C 1.809 178.702 176.870 0.039 0.000 1.195 71 L CA 0.072 54.917 54.840 0.007 0.000 1.003 71 L CB 0.446 42.483 42.059 -0.037 0.000 1.328 71 L HN 0.566 nan 8.230 nan 0.000 0.540 72 Q N 0.427 120.268 119.800 0.069 0.000 2.331 72 Q HA 0.054 4.395 4.340 0.002 0.000 0.203 72 Q C 0.577 176.632 176.000 0.092 0.000 0.944 72 Q CA 0.876 56.724 55.803 0.074 0.000 0.892 72 Q CB 0.419 29.207 28.738 0.084 0.000 0.983 72 Q HN 0.431 nan 8.270 nan 0.000 0.482 73 T N -2.413 112.228 114.554 0.146 0.000 2.906 73 T HA 0.681 5.032 4.350 0.002 0.000 0.295 73 T C -0.617 174.240 174.700 0.262 0.000 1.061 73 T CA -0.409 61.823 62.100 0.219 0.000 1.000 73 T CB 1.638 70.684 68.868 0.296 0.000 1.103 73 T HN 0.208 nan 8.240 nan 0.000 0.486 74 V N -0.424 119.558 119.914 0.113 0.000 2.914 74 V HA 0.892 5.013 4.120 0.002 0.000 0.314 74 V C 0.205 175.921 176.094 -0.630 0.000 1.084 74 V CA -0.631 61.547 62.300 -0.203 0.000 0.963 74 V CB 1.579 33.315 31.823 -0.145 0.000 1.025 74 V HN 1.401 nan 8.190 nan 0.000 0.432 75 S N 3.080 118.072 115.700 -1.180 0.000 2.584 75 S HA 0.466 4.937 4.470 0.002 0.000 0.270 75 S C -2.442 171.904 174.600 -0.423 0.000 1.346 75 S CA -0.608 56.869 58.200 -1.206 0.000 1.018 75 S CB 0.087 62.702 63.200 -0.975 0.000 0.899 75 S HN 0.854 nan 8.310 nan 0.000 0.542 76 P HA 0.207 nan 4.420 nan 0.000 0.267 76 P C -0.722 176.529 177.300 -0.082 0.000 1.205 76 P CA -0.052 63.000 63.100 -0.080 0.000 0.765 76 P CB 0.192 31.888 31.700 -0.006 0.000 0.828 77 L N 4.215 125.400 121.223 -0.063 0.000 2.371 77 L HA 0.354 4.695 4.340 0.002 0.000 0.272 77 L C 1.070 177.934 176.870 -0.010 0.000 1.124 77 L CA -0.251 54.554 54.840 -0.058 0.000 0.816 77 L CB 0.458 42.478 42.059 -0.065 0.000 1.129 77 L HN 0.242 nan 8.230 nan 0.000 0.448 78 R N 3.854 124.362 120.500 0.014 0.000 2.288 78 R HA 0.533 4.874 4.340 0.002 0.000 0.326 78 R C -1.087 175.288 176.300 0.125 0.000 0.959 78 R CA -0.644 55.504 56.100 0.080 0.000 0.834 78 R CB 1.421 31.788 30.300 0.112 0.000 1.157 78 R HN 0.393 nan 8.270 nan 0.000 0.470 79 I N 2.559 123.219 120.570 0.150 0.000 2.382 79 I HA 0.287 4.458 4.170 0.002 0.000 0.286 79 I C 0.922 177.258 176.117 0.364 0.000 1.002 79 I CA -0.559 60.896 61.300 0.258 0.000 1.135 79 I CB 1.307 39.379 38.000 0.121 0.000 1.288 79 I HN 0.640 nan 8.210 nan 0.000 0.448 80 G N 4.445 113.576 108.800 0.552 0.000 2.507 80 G HA2 0.388 4.349 3.960 0.002 0.000 0.271 80 G HA3 0.388 4.349 3.960 0.002 0.000 0.271 80 G C 0.155 175.287 174.900 0.386 0.000 1.189 80 G CA -0.169 45.112 45.100 0.302 0.000 0.859 80 G HN 0.701 nan 8.290 nan 0.000 0.542 81 Q N -0.639 119.303 119.800 0.237 0.000 2.189 81 Q HA 0.148 4.489 4.340 0.002 0.000 0.223 81 Q C -0.109 175.737 176.000 -0.257 0.000 0.828 81 Q CA -0.099 55.785 55.803 0.135 0.000 0.967 81 Q CB 0.523 29.291 28.738 0.050 0.000 1.139 81 Q HN 0.760 nan 8.270 nan 0.000 0.497 82 N N -3.516 115.102 118.700 -0.137 0.000 2.934 82 N HA 0.157 4.898 4.740 0.002 0.000 0.253 82 N C 0.188 175.715 175.510 0.028 0.000 1.466 82 N CA -0.702 52.176 53.050 -0.287 0.000 0.858 82 N CB 0.529 38.875 38.487 -0.236 0.000 1.459 82 N HN -0.269 nan 8.380 nan 0.000 0.532 83 V N 0.198 120.099 119.914 -0.023 0.000 2.255 83 V HA -0.247 3.874 4.120 0.002 0.000 0.247 83 V C 2.466 178.524 176.094 -0.059 0.000 1.051 83 V CA 2.359 64.649 62.300 -0.017 0.000 1.018 83 V CB -0.802 30.906 31.823 -0.191 0.000 0.641 83 V HN 0.863 nan 8.190 nan 0.000 0.445 84 K N 0.008 120.348 120.400 -0.101 0.000 2.032 84 K HA -0.249 4.072 4.320 0.002 0.000 0.209 84 K C 2.098 178.650 176.600 -0.079 0.000 1.048 84 K CA 2.077 58.288 56.287 -0.125 0.000 0.927 84 K CB -0.193 32.232 32.500 -0.124 0.000 0.712 84 K HN 0.579 nan 8.250 nan 0.000 0.441 85 E N 0.045 120.220 120.200 -0.041 0.000 2.153 85 E HA -0.155 4.196 4.350 0.002 0.000 0.194 85 E C 2.001 178.597 176.600 -0.007 0.000 0.988 85 E CA 1.199 57.598 56.400 -0.002 0.000 0.811 85 E CB 0.072 29.791 29.700 0.032 0.000 0.746 85 E HN 0.129 nan 8.360 nan 0.000 0.466 86 V N 1.517 121.390 119.914 -0.068 0.000 2.295 86 V HA -0.266 3.855 4.120 0.002 0.000 0.246 86 V C 2.307 178.299 176.094 -0.169 0.000 1.049 86 V CA 1.525 63.633 62.300 -0.319 0.000 1.024 86 V CB -0.414 31.162 31.823 -0.411 0.000 0.648 86 V HN 0.259 nan 8.190 nan 0.000 0.447 87 L N -0.446 120.714 121.223 -0.106 0.000 2.046 87 L HA -0.202 4.139 4.340 0.002 0.000 0.208 87 L C 2.571 179.416 176.870 -0.042 0.000 1.077 87 L CA 1.740 56.531 54.840 -0.082 0.000 0.747 87 L CB -0.682 41.294 42.059 -0.138 0.000 0.896 87 L HN 0.380 nan 8.230 nan 0.000 0.432 88 E N 0.162 120.344 120.200 -0.030 0.000 2.077 88 E HA -0.231 4.120 4.350 0.002 0.000 0.193 88 E C 2.319 178.960 176.600 0.068 0.000 0.989 88 E CA 1.178 57.584 56.400 0.011 0.000 0.800 88 E CB -0.190 29.511 29.700 0.002 0.000 0.746 88 E HN 0.512 nan 8.360 nan 0.000 0.452 89 A N 1.800 124.681 122.820 0.102 0.000 1.877 89 A HA -0.234 4.087 4.320 0.002 0.000 0.216 89 A C 1.735 179.456 177.584 0.229 0.000 1.186 89 A CA 1.872 54.019 52.037 0.184 0.000 0.620 89 A CB -0.459 18.717 19.000 0.294 0.000 0.822 89 A HN 0.095 nan 8.150 nan 0.000 0.443 90 D N -0.419 120.137 120.400 0.259 0.000 2.104 90 D HA -0.144 4.498 4.640 0.002 0.000 0.194 90 D C 1.826 178.225 176.300 0.165 0.000 0.994 90 D CA 1.323 55.507 54.000 0.307 0.000 0.830 90 D CB -0.494 40.406 40.800 0.167 0.000 0.959 90 D HN 0.321 nan 8.370 nan 0.000 0.452 91 L N 1.219 122.482 121.223 0.068 0.000 2.017 91 L HA -0.158 4.183 4.340 0.002 0.000 0.208 91 L C 1.911 178.871 176.870 0.150 0.000 1.073 91 L CA 1.809 56.671 54.840 0.036 0.000 0.745 91 L CB -0.356 41.731 42.059 0.046 0.000 0.894 91 L HN -0.116 nan 8.230 nan 0.000 0.432 92 K N -0.779 119.725 120.400 0.174 0.000 2.063 92 K HA -0.126 4.195 4.320 0.002 0.000 0.208 92 K C 1.999 178.695 176.600 0.161 0.000 1.048 92 K CA 1.266 57.666 56.287 0.188 0.000 0.928 92 K CB -0.746 31.828 32.500 0.124 0.000 0.713 92 K HN 0.562 nan 8.250 nan 0.000 0.442 93 G N 1.536 110.419 108.800 0.139 0.000 2.418 93 G HA2 -0.251 3.711 3.960 0.002 0.000 0.217 93 G HA3 -0.251 3.711 3.960 0.002 0.000 0.217 93 G C 1.304 176.259 174.900 0.091 0.000 1.158 93 G CA 0.598 45.762 45.100 0.107 0.000 0.771 93 G HN 0.196 nan 8.290 nan 0.000 0.545 94 E N 0.137 120.396 120.200 0.098 0.000 2.077 94 E HA -0.103 4.249 4.350 0.002 0.000 0.193 94 E C 2.185 178.744 176.600 -0.067 0.000 0.989 94 E CA 0.722 57.133 56.400 0.018 0.000 0.800 94 E CB -0.349 29.315 29.700 -0.061 0.000 0.746 94 E HN 0.561 nan 8.360 nan 0.000 0.452 95 Y N 1.817 122.129 120.300 0.019 0.000 2.224 95 Y HA -0.163 4.388 4.550 0.002 0.000 0.289 95 Y C 2.104 177.985 175.900 -0.031 0.000 1.146 95 Y CA 1.211 59.309 58.100 -0.003 0.000 1.182 95 Y CB -0.213 38.248 38.460 0.002 0.000 0.983 95 Y HN 0.007 nan 8.280 nan 0.000 0.524 96 D N -0.531 119.938 120.400 0.116 0.000 2.117 96 D HA -0.169 4.472 4.640 0.002 0.000 0.197 96 D C 2.285 178.533 176.300 -0.087 0.000 0.987 96 D CA 1.471 55.488 54.000 0.029 0.000 0.829 96 D CB -0.518 40.298 40.800 0.027 0.000 0.961 96 D HN 0.319 nan 8.370 nan 0.000 0.460 97 A N 0.878 123.597 122.820 -0.169 0.000 1.898 97 A HA -0.180 4.141 4.320 0.002 0.000 0.216 97 A C 2.174 179.358 177.584 -0.666 0.000 1.181 97 A CA 1.484 53.211 52.037 -0.517 0.000 0.620 97 A CB -0.488 18.283 19.000 -0.382 0.000 0.819 97 A HN 0.111 nan 8.150 nan 0.000 0.442 98 R N -0.244 120.104 120.500 -0.253 0.000 2.096 98 R HA -0.179 4.162 4.340 0.002 0.000 0.240 98 R C 2.296 178.572 176.300 -0.041 0.000 1.139 98 R CA 1.703 57.752 56.100 -0.085 0.000 0.952 98 R CB -0.461 29.849 30.300 0.018 0.000 0.854 98 R HN 0.441 nan 8.270 nan 0.000 0.436 99 A N -0.131 122.676 122.820 -0.021 0.000 1.902 99 A HA -0.169 4.152 4.320 0.002 0.000 0.217 99 A C 2.211 179.781 177.584 -0.022 0.000 1.181 99 A CA 1.905 53.944 52.037 0.003 0.000 0.623 99 A CB -0.770 18.241 19.000 0.019 0.000 0.818 99 A HN 0.492 nan 8.150 nan 0.000 0.443 100 S N -1.561 114.087 115.700 -0.086 0.000 2.368 100 S HA -0.154 4.317 4.470 0.002 0.000 0.225 100 S C 1.962 176.616 174.600 0.090 0.000 1.030 100 S CA 1.647 59.827 58.200 -0.034 0.000 0.999 100 S CB -0.492 62.670 63.200 -0.063 0.000 0.844 100 S HN 0.599 nan 8.310 nan 0.000 0.459 101 Y N 1.726 122.049 120.300 0.038 0.000 2.263 101 Y HA 0.154 4.705 4.550 0.002 0.000 0.292 101 Y C 2.326 178.209 175.900 -0.028 0.000 1.130 101 Y CA 0.647 58.780 58.100 0.054 0.000 1.179 101 Y CB -1.070 37.515 38.460 0.207 0.000 0.998 101 Y HN 0.322 nan 8.280 nan 0.000 0.532 102 K N 0.903 121.389 120.400 0.143 0.000 2.009 102 K HA -0.268 4.054 4.320 0.002 0.000 0.210 102 K C 2.133 178.734 176.600 0.003 0.000 1.049 102 K CA 1.972 58.301 56.287 0.071 0.000 0.929 102 K CB -0.194 32.343 32.500 0.062 0.000 0.714 102 K HN 0.369 nan 8.250 nan 0.000 0.440 103 E N -0.124 120.063 120.200 -0.022 0.000 2.077 103 E HA -0.153 4.198 4.350 0.002 0.000 0.193 103 E C 1.786 178.299 176.600 -0.145 0.000 0.989 103 E CA 1.520 57.885 56.400 -0.059 0.000 0.800 103 E CB 0.049 29.721 29.700 -0.046 0.000 0.746 103 E HN 0.265 nan 8.360 nan 0.000 0.452 104 S N 0.462 115.991 115.700 -0.285 0.000 2.383 104 S HA -0.172 4.299 4.470 0.002 0.000 0.227 104 S C 1.807 176.090 174.600 -0.528 0.000 1.026 104 S CA 1.388 59.204 58.200 -0.639 0.000 0.981 104 S CB -0.256 62.034 63.200 -1.516 0.000 0.818 104 S HN 0.347 nan 8.310 nan 0.000 0.472 105 R N 2.158 122.484 120.500 -0.289 0.000 2.120 105 R HA -0.004 4.337 4.340 0.002 0.000 0.234 105 R C 1.572 177.866 176.300 -0.010 0.000 1.123 105 R CA 1.744 57.827 56.100 -0.029 0.000 0.975 105 R CB -0.794 29.566 30.300 0.101 0.000 0.866 105 R HN 0.380 nan 8.270 nan 0.000 0.446 106 E N 0.550 120.729 120.200 -0.035 0.000 2.072 106 E HA -0.054 4.297 4.350 0.002 0.000 0.190 106 E C 2.017 178.604 176.600 -0.021 0.000 0.982 106 E CA 1.414 57.809 56.400 -0.008 0.000 0.803 106 E CB -0.170 29.526 29.700 -0.008 0.000 0.755 106 E HN 0.353 nan 8.360 nan 0.000 0.453 107 I N 0.745 121.278 120.570 -0.063 0.000 2.179 107 I HA -0.324 3.847 4.170 0.002 0.000 0.242 107 I C 2.352 178.441 176.117 -0.048 0.000 1.088 107 I CA 0.745 62.009 61.300 -0.059 0.000 1.357 107 I CB -0.259 37.689 38.000 -0.087 0.000 1.051 107 I HN 0.256 nan 8.210 nan 0.000 0.409 108 C N 0.406 119.678 119.300 -0.046 0.000 2.413 108 C HA -0.204 4.257 4.460 0.002 0.000 0.276 108 C C 2.591 177.543 174.990 -0.063 0.000 1.248 108 C CA 1.230 60.235 59.018 -0.023 0.000 1.742 108 C CB -1.029 26.753 27.740 0.070 0.000 2.017 108 C HN 0.568 nan 8.230 nan 0.000 0.481 109 D N 1.157 121.565 120.400 0.012 0.000 2.104 109 D HA -0.116 4.525 4.640 0.002 0.000 0.194 109 D C 2.354 178.681 176.300 0.045 0.000 0.994 109 D CA 2.577 56.630 54.000 0.088 0.000 0.830 109 D CB -0.093 40.789 40.800 0.138 0.000 0.959 109 D HN 0.450 nan 8.370 nan 0.000 0.452 110 K N 0.280 120.691 120.400 0.019 0.000 2.147 110 K HA 0.004 4.325 4.320 0.002 0.000 0.205 110 K C 2.253 178.842 176.600 -0.019 0.000 1.049 110 K CA 1.447 57.743 56.287 0.015 0.000 0.936 110 K CB -1.051 31.453 32.500 0.007 0.000 0.722 110 K HN 0.378 nan 8.250 nan 0.000 0.446 111 L N -0.721 120.464 121.223 -0.063 0.000 2.592 111 L HA 0.244 4.586 4.340 0.002 0.000 0.227 111 L C 1.555 178.329 176.870 -0.159 0.000 1.127 111 L CA 0.412 55.204 54.840 -0.081 0.000 0.884 111 L CB 0.068 42.090 42.059 -0.062 0.000 1.065 111 L HN 0.592 nan 8.230 nan 0.000 0.457 112 G N 0.524 109.139 108.800 -0.308 0.000 2.147 112 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 112 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 112 G C 0.026 174.444 174.900 -0.803 0.000 1.005 112 G CA 0.278 44.992 45.100 -0.644 0.000 0.713 112 G HN 0.380 nan 8.290 nan 0.000 0.515 113 D N -0.124 119.943 120.400 -0.556 0.000 2.524 113 D HA 0.454 5.095 4.640 0.002 0.000 0.222 113 D C 1.215 177.339 176.300 -0.293 0.000 1.142 113 D CA -0.868 52.942 54.000 -0.316 0.000 0.973 113 D CB -0.131 40.609 40.800 -0.100 0.000 1.025 113 D HN 0.282 nan 8.370 nan 0.000 0.519 114 Y N 1.181 121.516 120.300 0.059 0.000 2.373 114 Y HA -0.087 4.465 4.550 0.002 0.000 0.293 114 Y C 2.299 178.225 175.900 0.044 0.000 1.129 114 Y CA 0.215 58.345 58.100 0.050 0.000 1.226 114 Y CB -0.269 38.213 38.460 0.036 0.000 1.000 114 Y HN 0.223 nan 8.280 nan 0.000 0.549 115 V N -1.334 118.661 119.914 0.135 0.000 2.379 115 V HA -0.216 3.905 4.120 0.002 0.000 0.245 115 V C 2.213 178.329 176.094 0.037 0.000 1.044 115 V CA 1.976 64.318 62.300 0.070 0.000 1.036 115 V CB -0.720 31.125 31.823 0.036 0.000 0.664 115 V HN 0.310 nan 8.190 nan 0.000 0.453 116 S N -0.400 115.333 115.700 0.055 0.000 2.368 116 S HA -0.222 4.249 4.470 0.002 0.000 0.225 116 S C 2.028 176.722 174.600 0.156 0.000 1.030 116 S CA 1.661 59.899 58.200 0.063 0.000 0.999 116 S CB -0.306 62.966 63.200 0.121 0.000 0.844 116 S HN 0.586 nan 8.310 nan 0.000 0.459 117 K N 1.025 121.531 120.400 0.177 0.000 2.074 117 K HA -0.239 4.082 4.320 0.002 0.000 0.209 117 K C 2.281 178.984 176.600 0.171 0.000 1.048 117 K CA 1.674 58.091 56.287 0.218 0.000 0.926 117 K CB -0.202 32.411 32.500 0.187 0.000 0.713 117 K HN 0.146 nan 8.250 nan 0.000 0.444 118 Q N 1.044 120.908 119.800 0.107 0.000 2.124 118 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 118 Q C 1.951 177.944 176.000 -0.012 0.000 0.977 118 Q CA 1.274 57.109 55.803 0.053 0.000 0.850 118 Q CB -0.381 28.378 28.738 0.036 0.000 0.901 118 Q HN 0.379 nan 8.270 nan 0.000 0.429 119 L N -0.526 120.649 121.223 -0.079 0.000 2.017 119 L HA -0.068 4.273 4.340 0.002 0.000 0.208 119 L C 1.817 178.503 176.870 -0.306 0.000 1.073 119 L CA 1.773 56.475 54.840 -0.230 0.000 0.745 119 L CB -0.852 41.000 42.059 -0.346 0.000 0.894 119 L HN 0.235 nan 8.230 nan 0.000 0.432 120 F N 0.204 120.079 119.950 -0.125 0.000 2.216 120 F HA -0.188 4.340 4.527 0.002 0.000 0.300 120 F C 2.301 178.053 175.800 -0.080 0.000 1.085 120 F CA 1.489 59.394 58.000 -0.158 0.000 1.326 120 F CB -0.759 38.193 39.000 -0.080 0.000 1.027 120 F HN 0.191 nan 8.300 nan 0.000 0.497 121 D N -0.025 120.451 120.400 0.128 0.000 2.117 121 D HA -0.195 4.446 4.640 0.002 0.000 0.197 121 D C 2.195 178.518 176.300 0.039 0.000 0.987 121 D CA 1.273 55.327 54.000 0.090 0.000 0.829 121 D CB -0.436 40.410 40.800 0.076 0.000 0.961 121 D HN 0.419 nan 8.370 nan 0.000 0.460 122 E N 0.493 120.683 120.200 -0.018 0.000 2.051 122 E HA -0.146 4.205 4.350 0.002 0.000 0.192 122 E C 2.281 178.839 176.600 -0.070 0.000 0.991 122 E CA 0.599 56.973 56.400 -0.043 0.000 0.799 122 E CB -0.106 29.549 29.700 -0.074 0.000 0.748 122 E HN 0.217 nan 8.360 nan 0.000 0.449 123 L N 0.491 121.609 121.223 -0.177 0.000 2.046 123 L HA -0.184 4.158 4.340 0.002 0.000 0.208 123 L C 2.759 179.665 176.870 0.060 0.000 1.077 123 L CA 0.549 55.229 54.840 -0.268 0.000 0.747 123 L CB -0.510 41.182 42.059 -0.612 0.000 0.896 123 L HN 0.276 nan 8.230 nan 0.000 0.432 124 L N 0.455 121.774 121.223 0.159 0.000 2.012 124 L HA -0.204 4.137 4.340 0.002 0.000 0.210 124 L C 2.696 179.656 176.870 0.150 0.000 1.073 124 L CA 2.135 57.116 54.840 0.234 0.000 0.748 124 L CB -0.757 41.426 42.059 0.207 0.000 0.891 124 L HN 0.169 nan 8.230 nan 0.000 0.431 125 A N -0.916 121.966 122.820 0.103 0.000 1.908 125 A HA -0.251 4.070 4.320 0.002 0.000 0.218 125 A C 2.007 179.652 177.584 0.101 0.000 1.181 125 A CA 2.002 54.091 52.037 0.086 0.000 0.627 125 A CB -0.918 18.119 19.000 0.061 0.000 0.818 125 A HN 0.552 nan 8.150 nan 0.000 0.445 126 D N -0.187 120.282 120.400 0.115 0.000 2.097 126 D HA -0.123 4.518 4.640 0.002 0.000 0.195 126 D C 1.972 178.395 176.300 0.205 0.000 0.989 126 D CA 1.394 55.494 54.000 0.166 0.000 0.827 126 D CB -0.258 40.696 40.800 0.257 0.000 0.966 126 D HN 0.457 nan 8.370 nan 0.000 0.456 127 E N 0.879 121.213 120.200 0.223 0.000 2.106 127 E HA -0.120 4.231 4.350 0.002 0.000 0.192 127 E C 2.014 178.690 176.600 0.127 0.000 0.984 127 E CA 0.511 57.042 56.400 0.218 0.000 0.806 127 E CB -0.276 29.548 29.700 0.206 0.000 0.750 127 E HN 0.522 nan 8.360 nan 0.000 0.458 128 E N 0.413 120.672 120.200 0.098 0.000 2.110 128 E HA -0.127 4.224 4.350 0.002 0.000 0.193 128 E C 2.163 178.807 176.600 0.073 0.000 0.988 128 E CA 0.953 57.386 56.400 0.054 0.000 0.804 128 E CB -0.274 29.464 29.700 0.063 0.000 0.745 128 E HN 0.311 nan 8.360 nan 0.000 0.458 129 G N 0.509 109.373 108.800 0.107 0.000 2.469 129 G HA2 -0.324 3.638 3.960 0.002 0.000 0.219 129 G HA3 -0.324 3.638 3.960 0.002 0.000 0.219 129 G C 1.349 176.365 174.900 0.193 0.000 1.150 129 G CA 1.171 46.346 45.100 0.125 0.000 0.763 129 G HN 0.375 nan 8.290 nan 0.000 0.561 130 H N -0.021 119.093 119.070 0.073 0.000 2.395 130 H HA 0.084 4.641 4.556 0.002 0.000 0.299 130 H C 2.683 178.069 175.328 0.095 0.000 1.070 130 H CA 0.630 56.733 56.048 0.092 0.000 1.356 130 H CB 0.082 29.893 29.762 0.081 0.000 1.401 130 H HN 0.347 nan 8.280 nan 0.000 0.524 131 I N 0.595 121.153 120.570 -0.020 0.000 2.208 131 I HA -0.277 3.894 4.170 0.002 0.000 0.245 131 I C 2.277 178.348 176.117 -0.077 0.000 1.097 131 I CA 1.720 62.908 61.300 -0.187 0.000 1.363 131 I CB -0.213 37.583 38.000 -0.340 0.000 1.051 131 I HN 0.312 nan 8.210 nan 0.000 0.413 132 D N 0.522 120.933 120.400 0.017 0.000 2.117 132 D HA -0.262 4.379 4.640 0.002 0.000 0.197 132 D C 2.053 178.390 176.300 0.062 0.000 0.987 132 D CA 1.171 55.197 54.000 0.043 0.000 0.829 132 D CB -0.121 40.722 40.800 0.072 0.000 0.961 132 D HN 0.269 nan 8.370 nan 0.000 0.460 133 F N 0.744 120.694 119.950 -0.001 0.000 2.069 133 F HA -0.142 4.386 4.527 0.002 0.000 0.298 133 F C 1.882 177.660 175.800 -0.037 0.000 1.113 133 F CA 1.433 59.442 58.000 0.015 0.000 1.214 133 F CB -0.386 38.674 39.000 0.099 0.000 0.978 133 F HN -0.000 nan 8.300 nan 0.000 0.474 134 L N 0.104 121.236 121.223 -0.152 0.000 2.046 134 L HA -0.194 4.148 4.340 0.002 0.000 0.208 134 L C 2.437 179.157 176.870 -0.251 0.000 1.077 134 L CA 1.684 56.355 54.840 -0.281 0.000 0.747 134 L CB -0.793 41.131 42.059 -0.224 0.000 0.896 134 L HN 0.192 nan 8.230 nan 0.000 0.432 135 E N -0.603 119.504 120.200 -0.156 0.000 2.110 135 E HA -0.191 4.160 4.350 0.002 0.000 0.193 135 E C 2.110 178.625 176.600 -0.141 0.000 0.988 135 E CA 1.695 58.032 56.400 -0.104 0.000 0.804 135 E CB -0.124 29.557 29.700 -0.032 0.000 0.745 135 E HN 0.435 nan 8.360 nan 0.000 0.458 136 T N 1.221 115.672 114.554 -0.172 0.000 2.708 136 T HA -0.157 4.194 4.350 0.002 0.000 0.266 136 T C 1.809 176.372 174.700 -0.229 0.000 1.037 136 T CA 1.017 63.014 62.100 -0.170 0.000 1.146 136 T CB -0.113 68.665 68.868 -0.149 0.000 0.865 136 T HN 0.086 nan 8.240 nan 0.000 0.435 137 Q N 0.728 120.301 119.800 -0.378 0.000 2.096 137 Q HA 0.013 4.354 4.340 0.002 0.000 0.204 137 Q C 2.452 178.216 176.000 -0.392 0.000 0.982 137 Q CA 1.190 56.780 55.803 -0.355 0.000 0.850 137 Q CB -0.708 27.765 28.738 -0.442 0.000 0.901 137 Q HN 0.488 nan 8.270 nan 0.000 0.422 138 L N 0.616 121.646 121.223 -0.323 0.000 2.156 138 L HA -0.173 4.168 4.340 0.002 0.000 0.208 138 L C 1.850 178.590 176.870 -0.216 0.000 1.095 138 L CA 0.845 55.513 54.840 -0.287 0.000 0.770 138 L CB -0.261 41.680 42.059 -0.196 0.000 0.914 138 L HN 0.084 nan 8.230 nan 0.000 0.439 139 D N -0.109 120.194 120.400 -0.163 0.000 2.117 139 D HA -0.186 4.455 4.640 0.002 0.000 0.197 139 D C 2.010 178.249 176.300 -0.102 0.000 0.987 139 D CA 1.027 54.962 54.000 -0.109 0.000 0.829 139 D CB -0.119 40.634 40.800 -0.078 0.000 0.961 139 D HN 0.092 nan 8.370 nan 0.000 0.460 140 L N 0.636 121.795 121.223 -0.106 0.000 2.017 140 L HA -0.076 4.265 4.340 0.002 0.000 0.208 140 L C 2.191 179.030 176.870 -0.052 0.000 1.073 140 L CA 1.357 56.173 54.840 -0.040 0.000 0.745 140 L CB -0.675 41.406 42.059 0.038 0.000 0.894 140 L HN 0.072 nan 8.230 nan 0.000 0.432 141 L N -0.716 120.370 121.223 -0.229 0.000 2.012 141 L HA -0.231 4.110 4.340 0.002 0.000 0.210 141 L C 2.519 179.306 176.870 -0.137 0.000 1.073 141 L CA 1.736 56.403 54.840 -0.289 0.000 0.748 141 L CB -0.517 41.139 42.059 -0.672 0.000 0.891 141 L HN 0.382 nan 8.230 nan 0.000 0.431 142 A N -0.410 122.328 122.820 -0.136 0.000 1.908 142 A HA -0.217 4.104 4.320 0.002 0.000 0.218 142 A C 2.269 179.824 177.584 -0.049 0.000 1.181 142 A CA 1.819 53.805 52.037 -0.084 0.000 0.627 142 A CB -0.398 18.554 19.000 -0.080 0.000 0.818 142 A HN 0.367 nan 8.150 nan 0.000 0.445 143 K N -0.205 120.172 120.400 -0.039 0.000 2.116 143 K HA 0.042 4.363 4.320 0.002 0.000 0.203 143 K C 1.814 178.412 176.600 -0.003 0.000 1.052 143 K CA 1.484 57.760 56.287 -0.019 0.000 0.952 143 K CB -0.400 32.091 32.500 -0.015 0.000 0.729 143 K HN 0.820 nan 8.250 nan 0.000 0.446 144 I N -2.809 117.768 120.570 0.012 0.000 3.860 144 I HA 0.254 4.425 4.170 0.002 0.000 0.319 144 I C 0.446 176.582 176.117 0.030 0.000 1.279 144 I CA 0.117 61.433 61.300 0.028 0.000 1.220 144 I CB 0.107 38.137 38.000 0.050 0.000 1.027 144 I HN 0.051 nan 8.210 nan 0.000 0.428 145 G N 0.823 109.634 108.800 0.018 0.000 2.719 145 G HA2 -0.116 3.846 3.960 0.002 0.000 0.686 145 G HA3 -0.116 3.846 3.960 0.002 0.000 0.686 145 G C 0.458 175.380 174.900 0.037 0.000 1.201 145 G CA -0.498 44.610 45.100 0.013 0.000 0.768 145 G HN 0.436 nan 8.290 nan 0.000 0.629 146 G N -0.282 108.524 108.800 0.010 0.000 2.442 146 G HA2 -0.083 3.879 3.960 0.002 0.000 0.219 146 G HA3 -0.083 3.879 3.960 0.002 0.000 0.219 146 G C 1.331 176.273 174.900 0.069 0.000 1.141 146 G CA 1.736 46.850 45.100 0.023 0.000 0.763 146 G HN 0.856 nan 8.290 nan 0.000 0.554 147 E N 0.057 120.288 120.200 0.051 0.000 2.072 147 E HA -0.055 4.296 4.350 0.002 0.000 0.191 147 E C 2.746 179.392 176.600 0.076 0.000 0.985 147 E CA 0.421 56.859 56.400 0.064 0.000 0.801 147 E CB -0.110 29.616 29.700 0.043 0.000 0.750 147 E HN 0.328 nan 8.360 nan 0.000 0.452 148 R N -0.088 120.452 120.500 0.067 0.000 2.092 148 R HA -0.148 4.193 4.340 0.002 0.000 0.231 148 R C 2.279 178.619 176.300 0.066 0.000 1.119 148 R CA 1.193 57.328 56.100 0.058 0.000 0.970 148 R CB -0.325 30.004 30.300 0.048 0.000 0.864 148 R HN 0.247 nan 8.270 nan 0.000 0.440 149 Y N 0.796 121.087 120.300 -0.015 0.000 2.181 149 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 149 Y C 2.256 178.144 175.900 -0.020 0.000 1.146 149 Y CA 1.683 59.764 58.100 -0.031 0.000 1.164 149 Y CB -0.580 37.841 38.460 -0.065 0.000 0.982 149 Y HN 0.047 nan 8.280 nan 0.000 0.515 150 G N -0.414 108.420 108.800 0.057 0.000 2.418 150 G HA2 -0.332 3.629 3.960 0.002 0.000 0.217 150 G HA3 -0.332 3.629 3.960 0.002 0.000 0.217 150 G C 1.550 176.560 174.900 0.183 0.000 1.158 150 G CA 0.881 46.020 45.100 0.065 0.000 0.771 150 G HN 0.511 nan 8.290 nan 0.000 0.545 151 Q N -0.506 119.356 119.800 0.105 0.000 2.084 151 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 151 Q C 2.458 178.461 176.000 0.006 0.000 0.978 151 Q CA 1.290 57.132 55.803 0.065 0.000 0.844 151 Q CB -0.236 28.526 28.738 0.040 0.000 0.898 151 Q HN 0.399 nan 8.270 nan 0.000 0.426 152 L N 1.158 122.342 121.223 -0.064 0.000 2.131 152 L HA -0.120 4.222 4.340 0.002 0.000 0.210 152 L C 1.055 177.849 176.870 -0.127 0.000 1.092 152 L CA 1.714 56.487 54.840 -0.113 0.000 0.759 152 L CB -0.238 41.709 42.059 -0.187 0.000 0.903 152 L HN 0.214 nan 8.230 nan 0.000 0.435 153 N N -0.189 118.422 118.700 -0.149 0.000 2.251 153 N HA 0.280 5.021 4.740 0.002 0.000 0.217 153 N C -0.182 175.375 175.510 0.079 0.000 1.124 153 N CA 0.570 53.566 53.050 -0.090 0.000 0.843 153 N CB 0.508 38.851 38.487 -0.239 0.000 1.024 153 N HN 0.351 nan 8.380 nan 0.000 0.501 154 A N 0.179 123.046 122.820 0.077 0.000 2.356 154 A HA 0.827 5.148 4.320 0.002 0.000 0.323 154 A C -0.317 177.273 177.584 0.009 0.000 1.119 154 A CA -0.578 51.490 52.037 0.053 0.000 0.790 154 A CB 1.366 20.381 19.000 0.025 0.000 1.273 154 A HN 0.131 nan 8.150 nan 0.000 0.452 155 A N 2.106 124.923 122.820 -0.006 0.000 2.295 155 A HA 0.817 5.139 4.320 0.002 0.000 0.318 155 A C -2.197 175.378 177.584 -0.015 0.000 1.134 155 A CA -1.521 50.510 52.037 -0.009 0.000 0.827 155 A CB -0.232 18.764 19.000 -0.007 0.000 1.136 155 A HN 0.697 nan 8.150 nan 0.000 0.493 156 P HA 0.261 nan 4.420 nan 0.000 0.272 156 P C 0.767 178.058 177.300 -0.014 0.000 1.240 156 P CA 0.297 63.389 63.100 -0.013 0.000 0.791 156 P CB 0.756 32.451 31.700 -0.008 0.000 0.978 157 A N 1.544 124.355 122.820 -0.014 0.000 2.024 157 A HA -0.188 4.133 4.320 0.002 0.000 0.220 157 A C 1.467 179.045 177.584 -0.011 0.000 1.164 157 A CA 1.901 53.929 52.037 -0.015 0.000 0.643 157 A CB -1.124 17.868 19.000 -0.014 0.000 0.806 157 A HN 0.688 nan 8.150 nan 0.000 0.451 158 D N -0.425 119.970 120.400 -0.008 0.000 2.349 158 D HA 0.032 4.673 4.640 0.002 0.000 0.224 158 D C 0.514 176.811 176.300 -0.005 0.000 1.029 158 D CA 0.188 54.184 54.000 -0.006 0.000 0.879 158 D CB -0.163 40.634 40.800 -0.005 0.000 0.906 158 D HN 0.584 nan 8.370 nan 0.000 0.528 159 E N 0.000 120.196 120.200 -0.006 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 159 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440