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 2cu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIVNILSVN VLNNPAKFSD PYKFEITFEC LEPLKSDLEW KLTYVGSATS DATA SEQUENCE QSYDQILDTL LVGPIPIGIN KFVFEADPPN IDLLPQLSDV LGVTVILLSC DATA SEQUENCE AYEDNEFVRV GYYVNNEMEG LNLQEMDDAE IKKVKVDISK VWRSILAEKP DATA SEQUENCE RVTRFNIQWD N 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 0.000 176.225 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 S N 2.730 118.370 115.700 -0.100 0.000 2.498 2 S HA 0.517 4.982 4.470 -0.009 0.000 0.281 2 S C 1.252 175.447 174.600 -0.676 0.000 1.265 2 S CA -0.243 57.807 58.200 -0.249 0.000 1.071 2 S CB -0.168 63.038 63.200 0.010 0.000 0.894 2 S HN 0.790 nan 8.310 nan 0.000 0.491 3 I N 5.453 125.092 120.570 -1.552 0.000 2.500 3 I HA 0.073 4.238 4.170 -0.009 0.000 0.252 3 I C 0.648 176.249 176.117 -0.860 0.000 1.142 3 I CA 0.778 61.327 61.300 -1.251 0.000 1.451 3 I CB -0.731 36.338 38.000 -1.552 0.000 1.093 3 I HN 0.326 nan 8.210 nan 0.000 0.430 4 V N 2.192 121.537 119.914 -0.948 0.000 2.409 4 V HA 0.321 4.436 4.120 -0.009 0.000 0.291 4 V C -0.604 175.494 176.094 0.007 0.000 1.020 4 V CA -0.676 61.431 62.300 -0.323 0.000 0.848 4 V CB 1.578 33.227 31.823 -0.291 0.000 0.990 4 V HN 0.289 nan 8.190 nan 0.000 0.430 5 N N 4.630 123.421 118.700 0.150 0.000 2.354 5 N HA 0.579 5.314 4.740 -0.009 0.000 0.287 5 N C -0.866 174.841 175.510 0.327 0.000 1.016 5 N CA -0.702 52.477 53.050 0.216 0.000 0.871 5 N CB 2.202 40.761 38.487 0.121 0.000 1.299 5 N HN 0.541 nan 8.380 nan 0.000 0.482 6 I N 3.075 123.846 120.570 0.335 0.000 2.471 6 I HA 0.026 4.191 4.170 -0.009 0.000 0.286 6 I C 0.984 177.257 176.117 0.261 0.000 1.079 6 I CA -0.079 61.447 61.300 0.376 0.000 1.398 6 I CB 0.809 39.023 38.000 0.356 0.000 1.403 6 I HN 0.557 nan 8.210 nan 0.000 0.530 7 L N 4.872 126.246 121.223 0.252 0.000 2.316 7 L HA 0.119 4.454 4.340 -0.009 0.000 0.207 7 L C 0.715 177.671 176.870 0.143 0.000 1.070 7 L CA 0.432 55.370 54.840 0.165 0.000 0.820 7 L CB -0.136 42.003 42.059 0.133 0.000 0.992 7 L HN 0.750 nan 8.230 nan 0.000 0.466 8 S N -1.317 114.481 115.700 0.162 0.000 2.570 8 S HA 0.676 5.141 4.470 -0.009 0.000 0.270 8 S C -0.997 173.700 174.600 0.161 0.000 1.149 8 S CA -0.747 57.538 58.200 0.141 0.000 0.837 8 S CB 2.529 65.787 63.200 0.097 0.000 1.124 8 S HN -0.201 nan 8.310 nan 0.000 0.465 9 V N 2.431 122.450 119.914 0.175 0.000 2.482 9 V HA 0.569 4.684 4.120 -0.009 0.000 0.295 9 V C -1.198 174.983 176.094 0.145 0.000 1.026 9 V CA -0.663 61.762 62.300 0.208 0.000 0.856 9 V CB 1.647 33.687 31.823 0.361 0.000 1.001 9 V HN 0.924 nan 8.190 nan 0.000 0.424 10 N N 2.901 121.634 118.700 0.054 0.000 2.354 10 N HA 0.497 5.232 4.740 -0.009 0.000 0.287 10 N C -0.685 174.721 175.510 -0.172 0.000 1.016 10 N CA -0.365 52.660 53.050 -0.041 0.000 0.871 10 N CB 2.657 41.124 38.487 -0.034 0.000 1.299 10 N HN 0.386 nan 8.380 nan 0.000 0.482 11 V N 3.582 123.309 119.914 -0.310 0.000 2.455 11 V HA 0.149 4.263 4.120 -0.009 0.000 0.273 11 V C 1.721 177.638 176.094 -0.294 0.000 1.045 11 V CA -0.179 61.814 62.300 -0.511 0.000 0.976 11 V CB 0.799 32.248 31.823 -0.624 0.000 0.993 11 V HN 0.577 nan 8.190 nan 0.000 0.475 12 L N 3.852 124.921 121.223 -0.256 0.000 2.446 12 L HA 0.147 4.482 4.340 -0.009 0.000 0.219 12 L C 0.704 177.497 176.870 -0.128 0.000 1.116 12 L CA 0.404 55.152 54.840 -0.153 0.000 0.844 12 L CB -0.085 41.904 42.059 -0.116 0.000 0.970 12 L HN 0.872 nan 8.230 nan 0.000 0.457 13 N N -0.047 118.558 118.700 -0.159 0.000 2.716 13 N HA 0.213 4.948 4.740 -0.009 0.000 0.253 13 N C -1.282 174.162 175.510 -0.110 0.000 1.170 13 N CA -0.283 52.700 53.050 -0.112 0.000 0.807 13 N CB 0.892 39.310 38.487 -0.114 0.000 1.183 13 N HN -0.068 nan 8.380 nan 0.000 0.524 14 N N 1.757 120.415 118.700 -0.070 0.000 2.455 14 N HA 0.450 5.184 4.740 -0.009 0.000 0.285 14 N C -2.649 172.858 175.510 -0.005 0.000 1.080 14 N CA -0.749 52.271 53.050 -0.049 0.000 0.932 14 N CB 2.010 40.428 38.487 -0.115 0.000 1.610 14 N HN 0.276 nan 8.380 nan 0.000 0.493 15 P HA 0.558 nan 4.420 nan 0.000 0.272 15 P C -1.275 176.170 177.300 0.241 0.000 1.254 15 P CA -0.550 62.634 63.100 0.140 0.000 0.795 15 P CB 0.674 32.478 31.700 0.174 0.000 1.022 16 A N -0.239 122.738 122.820 0.260 0.000 2.609 16 A HA 0.511 4.826 4.320 -0.009 0.000 0.291 16 A C -0.741 176.736 177.584 -0.179 0.000 1.096 16 A CA -0.832 51.233 52.037 0.046 0.000 0.684 16 A CB 1.142 20.061 19.000 -0.135 0.000 1.282 16 A HN 0.366 nan 8.150 nan 0.000 0.412 17 K N 0.616 120.678 120.400 -0.564 0.000 2.436 17 K HA 0.086 4.400 4.320 -0.009 0.000 0.275 17 K C 0.805 177.226 176.600 -0.297 0.000 0.999 17 K CA -0.061 55.852 56.287 -0.624 0.000 0.980 17 K CB 0.057 32.200 32.500 -0.596 0.000 0.919 17 K HN 0.717 nan 8.250 nan 0.000 0.484 18 F N 2.374 122.146 119.950 -0.298 0.000 2.111 18 F HA -0.314 4.207 4.527 -0.011 0.000 0.300 18 F C 1.664 177.330 175.800 -0.223 0.000 1.088 18 F CA 2.004 59.892 58.000 -0.187 0.000 1.243 18 F CB 0.155 39.086 39.000 -0.115 0.000 0.996 18 F HN 0.472 nan 8.300 nan 0.000 0.483 19 S N -0.528 115.148 115.700 -0.040 0.000 2.593 19 S HA 0.005 4.469 4.470 -0.009 0.000 0.217 19 S C -0.141 174.329 174.600 -0.216 0.000 0.966 19 S CA -0.154 57.989 58.200 -0.096 0.000 0.914 19 S CB -0.450 62.756 63.200 0.009 0.000 0.776 19 S HN 0.253 nan 8.310 nan 0.000 0.523 20 D N 3.093 123.312 120.400 -0.301 0.000 2.345 20 D HA 0.273 4.907 4.640 -0.009 0.000 0.247 20 D C -2.435 173.642 176.300 -0.372 0.000 1.108 20 D CA -1.713 52.112 54.000 -0.291 0.000 0.894 20 D CB 0.442 41.068 40.800 -0.290 0.000 1.203 20 D HN 0.056 nan 8.370 nan 0.000 0.430 21 P HA 0.023 nan 4.420 nan 0.000 0.269 21 P C -0.698 176.459 177.300 -0.239 0.000 1.215 21 P CA 0.142 63.129 63.100 -0.188 0.000 0.780 21 P CB 0.228 31.881 31.700 -0.078 0.000 0.898 22 Y N 0.786 121.016 120.300 -0.117 0.000 2.304 22 Y HA 0.292 4.839 4.550 -0.004 0.000 0.328 22 Y C 1.113 176.949 175.900 -0.106 0.000 1.123 22 Y CA 0.142 58.179 58.100 -0.104 0.000 1.218 22 Y CB 1.007 39.490 38.460 0.038 0.000 1.207 22 Y HN 0.053 nan 8.280 nan 0.000 0.495 23 K N 4.577 124.951 120.400 -0.045 0.000 2.449 23 K HA 0.353 4.667 4.320 -0.009 0.000 0.257 23 K C -1.670 174.823 176.600 -0.178 0.000 0.989 23 K CA -0.425 55.822 56.287 -0.067 0.000 0.916 23 K CB 0.927 33.376 32.500 -0.084 0.000 1.136 23 K HN 0.476 nan 8.250 nan 0.000 0.439 24 F N 1.859 121.729 119.950 -0.132 0.000 2.375 24 F HA 0.169 4.690 4.527 -0.009 0.000 0.361 24 F C 0.585 176.257 175.800 -0.213 0.000 1.117 24 F CA -0.680 57.233 58.000 -0.145 0.000 1.037 24 F CB 1.415 40.337 39.000 -0.129 0.000 1.192 24 F HN 0.436 nan 8.300 nan 0.000 0.452 25 E N 5.215 125.377 120.200 -0.063 0.000 2.152 25 E HA 0.441 4.785 4.350 -0.009 0.000 0.285 25 E C -1.001 175.526 176.600 -0.120 0.000 1.043 25 E CA -0.223 56.098 56.400 -0.131 0.000 0.839 25 E CB 0.605 30.254 29.700 -0.085 0.000 1.069 25 E HN 0.542 nan 8.360 nan 0.000 0.399 26 I N 3.760 124.154 120.570 -0.292 0.000 2.433 26 I HA 0.253 4.418 4.170 -0.009 0.000 0.292 26 I C -0.369 175.760 176.117 0.020 0.000 1.001 26 I CA -0.592 60.609 61.300 -0.166 0.000 1.119 26 I CB 2.296 40.026 38.000 -0.450 0.000 1.289 26 I HN 0.397 nan 8.210 nan 0.000 0.438 27 T N 6.580 121.221 114.554 0.145 0.000 2.792 27 T HA 0.684 5.029 4.350 -0.009 0.000 0.280 27 T C -0.712 174.172 174.700 0.308 0.000 0.990 27 T CA -0.403 61.783 62.100 0.144 0.000 0.960 27 T CB 0.804 69.718 68.868 0.076 0.000 0.939 27 T HN 0.406 nan 8.240 nan 0.000 0.439 28 F N 0.247 120.328 119.950 0.219 0.000 2.643 28 F HA 0.794 5.314 4.527 -0.010 0.000 0.314 28 F C -0.691 175.206 175.800 0.163 0.000 1.096 28 F CA -1.421 56.721 58.000 0.238 0.000 0.953 28 F CB 1.371 40.604 39.000 0.389 0.000 1.345 28 F HN 0.530 nan 8.300 nan 0.000 0.468 29 E N 0.822 121.234 120.200 0.353 0.000 2.195 29 E HA 0.553 4.897 4.350 -0.009 0.000 0.271 29 E C -1.748 175.009 176.600 0.263 0.000 0.923 29 E CA -0.941 55.568 56.400 0.182 0.000 0.790 29 E CB 1.942 31.694 29.700 0.086 0.000 1.155 29 E HN 0.858 nan 8.360 nan 0.000 0.402 30 C N 5.363 124.760 119.300 0.162 0.000 2.271 30 C HA 0.379 4.833 4.460 -0.009 0.000 0.323 30 C C 1.099 176.063 174.990 -0.044 0.000 1.245 30 C CA -0.559 58.500 59.018 0.068 0.000 1.548 30 C CB -1.004 26.821 27.740 0.142 0.000 2.214 30 C HN 0.989 nan 8.230 nan 0.000 0.477 31 L N 3.029 124.172 121.223 -0.134 0.000 2.270 31 L HA 0.259 4.594 4.340 -0.009 0.000 0.210 31 L C 1.081 177.876 176.870 -0.125 0.000 1.104 31 L CA 1.043 55.807 54.840 -0.127 0.000 0.804 31 L CB -0.117 41.844 42.059 -0.163 0.000 0.937 31 L HN 0.698 nan 8.230 nan 0.000 0.450 32 E N -0.823 119.280 120.200 -0.162 0.000 2.383 32 E HA 0.319 4.663 4.350 -0.009 0.000 0.275 32 E C -2.498 174.035 176.600 -0.111 0.000 0.918 32 E CA -2.148 54.172 56.400 -0.133 0.000 0.764 32 E CB 2.406 32.007 29.700 -0.166 0.000 1.252 32 E HN -0.213 nan 8.360 nan 0.000 0.449 33 P HA 0.072 nan 4.420 nan 0.000 0.268 33 P C -0.829 176.455 177.300 -0.026 0.000 1.205 33 P CA 0.312 63.395 63.100 -0.028 0.000 0.771 33 P CB 0.605 32.300 31.700 -0.009 0.000 0.858 34 L N 2.973 124.206 121.223 0.016 0.000 2.342 34 L HA 0.340 4.675 4.340 -0.009 0.000 0.271 34 L C 1.676 178.643 176.870 0.162 0.000 1.008 34 L CA -0.815 54.076 54.840 0.085 0.000 0.818 34 L CB 1.877 43.972 42.059 0.061 0.000 1.296 34 L HN 0.271 nan 8.230 nan 0.000 0.427 35 K N 0.135 120.666 120.400 0.217 0.000 2.148 35 K HA 0.025 4.340 4.320 -0.009 0.000 0.204 35 K C 0.303 176.980 176.600 0.128 0.000 1.050 35 K CA 0.761 57.136 56.287 0.146 0.000 0.942 35 K CB 0.129 32.702 32.500 0.122 0.000 0.724 35 K HN 0.495 nan 8.250 nan 0.000 0.446 36 S N -0.053 115.774 115.700 0.212 0.000 2.751 36 S HA 0.255 4.720 4.470 -0.009 0.000 0.310 36 S C -0.798 173.897 174.600 0.160 0.000 1.128 36 S CA -0.999 57.224 58.200 0.038 0.000 0.931 36 S CB 1.595 64.599 63.200 -0.326 0.000 1.177 36 S HN -0.002 nan 8.310 nan 0.000 0.530 37 D N 0.843 121.263 120.400 0.034 0.000 2.387 37 D HA 0.420 5.055 4.640 -0.009 0.000 0.251 37 D C -0.352 176.010 176.300 0.103 0.000 1.141 37 D CA -0.223 53.822 54.000 0.075 0.000 0.987 37 D CB 0.436 41.245 40.800 0.016 0.000 1.116 37 D HN 0.238 nan 8.370 nan 0.000 0.491 38 L N 0.748 122.025 121.223 0.091 0.000 2.334 38 L HA 0.295 4.630 4.340 -0.009 0.000 0.277 38 L C 0.265 177.067 176.870 -0.113 0.000 1.075 38 L CA -0.380 54.457 54.840 -0.005 0.000 0.804 38 L CB 0.773 42.776 42.059 -0.094 0.000 1.174 38 L HN 0.174 nan 8.230 nan 0.000 0.438 39 E N 2.682 122.745 120.200 -0.228 0.000 2.101 39 E HA 0.212 4.557 4.350 -0.009 0.000 0.260 39 E C -1.519 174.897 176.600 -0.308 0.000 0.897 39 E CA -0.408 55.880 56.400 -0.187 0.000 0.744 39 E CB 0.856 30.469 29.700 -0.145 0.000 1.140 39 E HN 0.321 nan 8.360 nan 0.000 0.419 40 W N 2.624 123.797 121.300 -0.210 0.000 2.381 40 W HA 0.399 5.056 4.660 -0.005 0.000 0.329 40 W C 0.391 176.776 176.519 -0.225 0.000 1.157 40 W CA -0.418 56.756 57.345 -0.285 0.000 1.240 40 W CB 1.032 30.189 29.460 -0.505 0.000 1.199 40 W HN 0.238 nan 8.180 nan 0.000 0.579 41 K N 2.095 122.617 120.400 0.203 0.000 2.502 41 K HA 0.671 4.986 4.320 -0.009 0.000 0.257 41 K C -2.163 174.644 176.600 0.345 0.000 0.938 41 K CA -0.979 55.462 56.287 0.256 0.000 0.819 41 K CB 1.755 34.301 32.500 0.077 0.000 1.333 41 K HN 0.446 nan 8.250 nan 0.000 0.434 42 L N 2.127 123.506 121.223 0.260 0.000 2.356 42 L HA 0.539 4.874 4.340 -0.009 0.000 0.277 42 L C -1.387 175.455 176.870 -0.046 0.000 0.996 42 L CA 0.128 54.952 54.840 -0.026 0.000 0.822 42 L CB 2.232 44.099 42.059 -0.319 0.000 1.256 42 L HN 0.672 nan 8.230 nan 0.000 0.413 43 T N 3.821 118.337 114.554 -0.062 0.000 2.807 43 T HA 0.315 4.659 4.350 -0.009 0.000 0.279 43 T C -1.321 173.382 174.700 0.004 0.000 0.993 43 T CA -0.151 61.943 62.100 -0.010 0.000 0.970 43 T CB 0.860 69.724 68.868 -0.007 0.000 0.950 43 T HN 0.382 nan 8.240 nan 0.000 0.441 44 Y N 3.427 123.690 120.300 -0.061 0.000 2.350 44 Y HA 0.531 5.076 4.550 -0.008 0.000 0.340 44 Y C -0.770 175.139 175.900 0.016 0.000 1.006 44 Y CA -0.602 57.485 58.100 -0.022 0.000 1.166 44 Y CB 0.614 39.082 38.460 0.013 0.000 1.168 44 Y HN 0.357 nan 8.280 nan 0.000 0.502 45 V N 7.332 127.030 119.914 -0.360 0.000 2.313 45 V HA 0.253 4.367 4.120 -0.009 0.000 0.278 45 V C 0.926 176.774 176.094 -0.409 0.000 1.017 45 V CA 0.080 62.235 62.300 -0.242 0.000 0.823 45 V CB 1.054 32.796 31.823 -0.135 0.000 1.010 45 V HN 1.103 nan 8.190 nan 0.000 0.443 46 G N 3.003 111.662 108.800 -0.236 0.000 2.598 46 G HA2 0.334 4.289 3.960 -0.009 0.000 0.215 46 G HA3 0.334 4.289 3.960 -0.009 0.000 0.215 46 G C 0.568 175.451 174.900 -0.029 0.000 1.131 46 G CA 0.917 45.946 45.100 -0.117 0.000 0.785 46 G HN 1.052 nan 8.290 nan 0.000 0.539 47 S N -0.991 114.694 115.700 -0.024 0.000 2.511 47 S HA 0.682 5.147 4.470 -0.009 0.000 0.283 47 S C -0.291 174.324 174.600 0.026 0.000 1.078 47 S CA -0.023 58.188 58.200 0.019 0.000 0.994 47 S CB 0.136 63.360 63.200 0.039 0.000 1.171 47 S HN 1.053 nan 8.310 nan 0.000 0.444 48 A N 2.257 125.108 122.820 0.053 0.000 2.520 48 A HA 0.817 5.132 4.320 -0.009 0.000 0.245 48 A C 1.616 179.236 177.584 0.059 0.000 1.072 48 A CA 1.656 53.734 52.037 0.068 0.000 0.761 48 A CB -0.995 18.097 19.000 0.154 0.000 1.004 48 A HN 2.827 nan 8.150 nan 0.000 0.499 49 T N 0.375 114.955 114.554 0.043 0.000 8.104 49 T HA -0.187 4.158 4.350 -0.009 0.000 0.307 49 T C 1.328 176.044 174.700 0.027 0.000 2.074 49 T CA 2.070 64.191 62.100 0.035 0.000 3.441 49 T CB -2.276 66.616 68.868 0.041 0.000 1.575 49 T HN 1.103 nan 8.240 nan 0.000 0.821 50 S N 0.425 116.141 115.700 0.027 0.000 2.666 50 S HA 0.729 5.194 4.470 -0.009 0.000 0.230 50 S C 1.227 175.840 174.600 0.023 0.000 1.146 50 S CA 0.619 58.834 58.200 0.024 0.000 1.162 50 S CB -0.120 63.096 63.200 0.027 0.000 1.085 50 S HN 1.498 nan 8.310 nan 0.000 0.514 51 Q N 0.344 120.159 119.800 0.025 0.000 2.584 51 Q HA 0.342 4.676 4.340 -0.009 0.000 0.218 51 Q C 0.186 176.202 176.000 0.027 0.000 1.079 51 Q CA 0.107 55.926 55.803 0.025 0.000 1.008 51 Q CB -0.403 28.352 28.738 0.029 0.000 1.267 51 Q HN 0.489 nan 8.270 nan 0.000 0.586 52 S N 0.272 115.988 115.700 0.027 0.000 4.120 52 S HA 0.418 4.883 4.470 -0.009 0.000 0.196 52 S C 0.155 174.783 174.600 0.048 0.000 1.447 52 S CA 0.453 58.671 58.200 0.030 0.000 0.939 52 S CB -1.399 61.814 63.200 0.022 0.000 1.496 52 S HN 0.801 nan 8.310 nan 0.000 0.460 53 Y N 0.753 121.090 120.300 0.063 0.000 2.976 53 Y HA 0.303 4.848 4.550 -0.009 0.000 0.389 53 Y C 0.127 176.118 175.900 0.152 0.000 1.072 53 Y CA -1.230 56.930 58.100 0.100 0.000 1.809 53 Y CB -0.887 37.638 38.460 0.108 0.000 1.736 53 Y HN 0.397 nan 8.280 nan 0.000 0.471 54 D N 0.013 120.487 120.400 0.124 0.000 2.326 54 D HA 0.536 5.170 4.640 -0.009 0.000 0.248 54 D C -0.668 175.729 176.300 0.162 0.000 1.001 54 D CA -0.412 53.678 54.000 0.150 0.000 0.961 54 D CB 1.793 42.636 40.800 0.073 0.000 1.183 54 D HN 0.572 nan 8.370 nan 0.000 0.502 55 Q N 0.508 120.426 119.800 0.197 0.000 2.263 55 Q HA 0.385 4.719 4.340 -0.009 0.000 0.262 55 Q C -0.773 175.293 176.000 0.110 0.000 0.984 55 Q CA -0.505 55.380 55.803 0.138 0.000 0.813 55 Q CB 2.294 31.113 28.738 0.135 0.000 1.299 55 Q HN 0.384 nan 8.270 nan 0.000 0.428 56 I N 4.338 124.948 120.570 0.066 0.000 2.517 56 I HA -0.085 4.079 4.170 -0.009 0.000 0.285 56 I C 1.089 177.239 176.117 0.054 0.000 1.106 56 I CA 0.351 61.683 61.300 0.053 0.000 1.402 56 I CB 0.590 38.615 38.000 0.042 0.000 1.399 56 I HN 0.646 nan 8.210 nan 0.000 0.535 57 L N 4.558 125.808 121.223 0.045 0.000 2.202 57 L HA 0.172 4.507 4.340 -0.009 0.000 0.205 57 L C 0.464 177.370 176.870 0.060 0.000 1.083 57 L CA 0.953 55.812 54.840 0.033 0.000 0.790 57 L CB -0.043 41.999 42.059 -0.027 0.000 0.942 57 L HN 0.671 nan 8.230 nan 0.000 0.452 58 D N -1.739 118.724 120.400 0.105 0.000 2.742 58 D HA 0.277 4.911 4.640 -0.009 0.000 0.262 58 D C -1.281 175.224 176.300 0.343 0.000 1.240 58 D CA -0.010 54.108 54.000 0.198 0.000 0.752 58 D CB 1.840 42.753 40.800 0.188 0.000 1.290 58 D HN -0.014 nan 8.370 nan 0.000 0.420 59 T N -1.178 113.574 114.554 0.330 0.000 2.883 59 T HA 0.742 5.086 4.350 -0.009 0.000 0.301 59 T C -1.465 173.314 174.700 0.133 0.000 1.158 59 T CA -0.783 61.451 62.100 0.224 0.000 1.007 59 T CB 1.827 70.757 68.868 0.105 0.000 1.186 59 T HN 0.299 nan 8.240 nan 0.000 0.499 60 L N 1.575 122.772 121.223 -0.044 0.000 2.580 60 L HA 0.669 5.004 4.340 -0.009 0.000 0.266 60 L C -1.861 175.005 176.870 -0.007 0.000 0.955 60 L CA -0.783 54.020 54.840 -0.062 0.000 0.886 60 L CB 1.850 43.750 42.059 -0.266 0.000 1.263 60 L HN 0.861 nan 8.230 nan 0.000 0.406 61 L N 5.935 127.165 121.223 0.011 0.000 2.281 61 L HA 0.670 5.004 4.340 -0.009 0.000 0.285 61 L C -0.925 175.957 176.870 0.019 0.000 1.074 61 L CA 0.070 54.918 54.840 0.013 0.000 0.817 61 L CB 1.350 43.409 42.059 0.000 0.000 1.168 61 L HN 0.433 nan 8.230 nan 0.000 0.434 62 V N 5.003 124.941 119.914 0.039 0.000 2.409 62 V HA 0.974 5.088 4.120 -0.009 0.000 0.291 62 V C 0.330 176.450 176.094 0.044 0.000 1.020 62 V CA -0.026 62.278 62.300 0.005 0.000 0.848 62 V CB 0.945 32.732 31.823 -0.060 0.000 0.990 62 V HN 0.982 nan 8.190 nan 0.000 0.430 63 G N 5.054 113.876 108.800 0.036 0.000 2.340 63 G HA2 0.541 4.496 3.960 -0.009 0.000 0.298 63 G HA3 0.541 4.496 3.960 -0.009 0.000 0.298 63 G C -3.419 171.505 174.900 0.041 0.000 1.498 63 G CA -0.766 44.368 45.100 0.057 0.000 0.847 63 G HN 0.559 nan 8.290 nan 0.000 0.594 64 P HA 0.506 nan 4.420 nan 0.000 0.274 64 P C -0.206 177.144 177.300 0.083 0.000 1.231 64 P CA -0.640 62.499 63.100 0.064 0.000 0.790 64 P CB 0.696 32.427 31.700 0.051 0.000 0.951 65 I N 3.240 123.877 120.570 0.112 0.000 2.312 65 I HA 0.201 4.365 4.170 -0.009 0.000 0.291 65 I C -2.023 174.159 176.117 0.109 0.000 1.031 65 I CA -2.572 58.819 61.300 0.151 0.000 1.293 65 I CB 0.169 38.296 38.000 0.212 0.000 1.403 65 I HN 0.193 nan 8.210 nan 0.000 0.484 66 P HA 0.180 nan 4.420 nan 0.000 0.271 66 P C 0.004 177.327 177.300 0.038 0.000 1.216 66 P CA -0.408 62.717 63.100 0.042 0.000 0.771 66 P CB 0.512 32.221 31.700 0.016 0.000 0.864 67 I N 1.882 122.462 120.570 0.017 0.000 2.813 67 I HA 0.269 4.434 4.170 -0.009 0.000 0.287 67 I C 1.544 177.655 176.117 -0.011 0.000 1.196 67 I CA 1.007 62.308 61.300 0.001 0.000 1.421 67 I CB -0.999 36.994 38.000 -0.012 0.000 1.365 67 I HN 0.774 nan 8.210 nan 0.000 0.591 68 G N 6.123 114.913 108.800 -0.016 0.000 2.482 68 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.214 68 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.214 68 G C -0.397 174.470 174.900 -0.055 0.000 1.271 68 G CA -0.833 44.250 45.100 -0.029 0.000 0.944 68 G HN 0.457 nan 8.290 nan 0.000 0.568 69 I N 2.343 122.870 120.570 -0.071 0.000 2.496 69 I HA 0.275 4.440 4.170 -0.009 0.000 0.285 69 I C 0.150 176.144 176.117 -0.204 0.000 1.080 69 I CA -0.091 61.140 61.300 -0.114 0.000 1.404 69 I CB 0.649 38.609 38.000 -0.065 0.000 1.403 69 I HN 0.439 nan 8.210 nan 0.000 0.539 70 N N 6.077 124.531 118.700 -0.409 0.000 2.258 70 N HA 0.395 5.130 4.740 -0.009 0.000 0.299 70 N C -0.937 174.350 175.510 -0.370 0.000 1.047 70 N CA -0.662 52.066 53.050 -0.537 0.000 0.814 70 N CB 3.309 41.079 38.487 -1.195 0.000 1.413 70 N HN 0.493 nan 8.380 nan 0.000 0.478 71 K N 2.079 122.411 120.400 -0.112 0.000 2.482 71 K HA 0.494 4.808 4.320 -0.009 0.000 0.251 71 K C -1.641 175.076 176.600 0.196 0.000 0.936 71 K CA -0.531 55.777 56.287 0.034 0.000 0.791 71 K CB 1.318 33.818 32.500 -0.000 0.000 1.213 71 K HN 0.486 nan 8.250 nan 0.000 0.428 72 F N 0.378 120.315 119.950 -0.022 0.000 2.711 72 F HA 0.607 5.128 4.527 -0.010 0.000 0.313 72 F C -1.970 173.836 175.800 0.011 0.000 1.141 72 F CA -1.105 56.894 58.000 -0.002 0.000 0.941 72 F CB 0.908 39.914 39.000 0.010 0.000 1.349 72 F HN 0.037 nan 8.300 nan 0.000 0.464 73 V N 2.981 122.843 119.914 -0.086 0.000 2.357 73 V HA 0.324 4.439 4.120 -0.009 0.000 0.284 73 V C -1.035 175.070 176.094 0.018 0.000 1.018 73 V CA -0.491 61.718 62.300 -0.151 0.000 0.841 73 V CB 1.155 32.968 31.823 -0.017 0.000 0.991 73 V HN 0.674 nan 8.190 nan 0.000 0.437 74 F N 4.983 124.744 119.950 -0.315 0.000 2.390 74 F HA 0.436 4.958 4.527 -0.008 0.000 0.361 74 F C 0.313 176.149 175.800 0.060 0.000 1.124 74 F CA -1.232 56.735 58.000 -0.056 0.000 1.149 74 F CB 0.641 39.538 39.000 -0.170 0.000 1.160 74 F HN 0.630 nan 8.300 nan 0.000 0.501 75 E N 5.040 125.389 120.200 0.249 0.000 2.055 75 E HA 0.599 4.944 4.350 -0.009 0.000 0.274 75 E C -1.273 175.311 176.600 -0.026 0.000 0.949 75 E CA -0.587 55.844 56.400 0.052 0.000 0.775 75 E CB 0.784 30.534 29.700 0.083 0.000 1.097 75 E HN 0.726 nan 8.360 nan 0.000 0.404 76 A N 4.681 127.383 122.820 -0.196 0.000 2.317 76 A HA 0.326 4.640 4.320 -0.009 0.000 0.327 76 A C -0.469 177.140 177.584 0.042 0.000 1.178 76 A CA -0.869 51.047 52.037 -0.201 0.000 0.817 76 A CB 0.811 19.492 19.000 -0.533 0.000 1.189 76 A HN 0.675 nan 8.150 nan 0.000 0.489 77 D N 3.213 123.646 120.400 0.055 0.000 2.478 77 D HA 0.176 4.811 4.640 -0.009 0.000 0.234 77 D C -1.895 174.465 176.300 0.100 0.000 1.154 77 D CA -0.170 53.864 54.000 0.055 0.000 0.874 77 D CB 0.387 41.216 40.800 0.047 0.000 1.198 77 D HN 0.347 nan 8.370 nan 0.000 0.455 78 P HA 0.219 nan 4.420 nan 0.000 0.275 78 P C -2.646 174.616 177.300 -0.062 0.000 1.266 78 P CA -1.211 61.846 63.100 -0.072 0.000 0.793 78 P CB -0.348 31.215 31.700 -0.228 0.000 1.074 79 P HA 0.103 nan 4.420 nan 0.000 0.269 79 P C -0.110 177.158 177.300 -0.053 0.000 1.215 79 P CA 0.141 63.109 63.100 -0.219 0.000 0.780 79 P CB 0.055 31.425 31.700 -0.551 0.000 0.898 80 N N 2.133 120.808 118.700 -0.042 0.000 2.437 80 N HA 0.078 4.813 4.740 -0.009 0.000 0.243 80 N C 0.917 176.437 175.510 0.018 0.000 1.041 80 N CA -0.410 52.644 53.050 0.006 0.000 0.940 80 N CB -0.106 38.382 38.487 0.002 0.000 1.133 80 N HN 0.305 nan 8.380 nan 0.000 0.506 81 I N 0.035 120.634 120.570 0.048 0.000 2.567 81 I HA -0.050 4.115 4.170 -0.009 0.000 0.257 81 I C 0.636 176.751 176.117 -0.003 0.000 1.184 81 I CA 1.099 62.407 61.300 0.013 0.000 1.451 81 I CB 0.028 38.007 38.000 -0.036 0.000 1.089 81 I HN 0.169 nan 8.210 nan 0.000 0.441 82 D N 1.690 122.092 120.400 0.003 0.000 2.310 82 D HA -0.004 4.630 4.640 -0.009 0.000 0.212 82 D C 2.027 178.333 176.300 0.011 0.000 0.965 82 D CA 1.088 55.091 54.000 0.004 0.000 0.879 82 D CB -0.035 40.767 40.800 0.004 0.000 0.921 82 D HN 0.481 nan 8.370 nan 0.000 0.510 83 L N 0.035 121.267 121.223 0.015 0.000 2.591 83 L HA 0.167 4.502 4.340 -0.009 0.000 0.228 83 L C 0.592 177.487 176.870 0.043 0.000 1.133 83 L CA 0.047 54.904 54.840 0.027 0.000 0.880 83 L CB 0.116 42.191 42.059 0.028 0.000 1.033 83 L HN -0.140 nan 8.230 nan 0.000 0.450 84 L N -0.015 121.230 121.223 0.037 0.000 2.325 84 L HA 0.288 4.622 4.340 -0.009 0.000 0.278 84 L C -1.138 175.754 176.870 0.037 0.000 1.023 84 L CA -1.724 53.149 54.840 0.056 0.000 0.811 84 L CB 1.462 43.556 42.059 0.058 0.000 1.249 84 L HN -0.200 nan 8.230 nan 0.000 0.431 85 P HA -0.174 nan 4.420 nan 0.000 0.216 85 P C -0.684 176.626 177.300 0.018 0.000 1.154 85 P CA 1.234 64.352 63.100 0.030 0.000 0.865 85 P CB 0.178 31.899 31.700 0.036 0.000 0.789 86 Q N -4.549 115.260 119.800 0.016 0.000 2.633 86 Q HA 0.232 4.567 4.340 -0.009 0.000 0.289 86 Q C 0.002 175.993 176.000 -0.015 0.000 0.940 86 Q CA -0.817 54.986 55.803 -0.002 0.000 0.785 86 Q CB 0.214 28.951 28.738 -0.001 0.000 1.467 86 Q HN -0.277 nan 8.270 nan 0.000 0.401 87 L N 1.847 123.045 121.223 -0.042 0.000 2.043 87 L HA -0.184 4.150 4.340 -0.009 0.000 0.212 87 L C 2.364 179.188 176.870 -0.077 0.000 1.075 87 L CA 3.063 57.851 54.840 -0.086 0.000 0.752 87 L CB -0.776 41.224 42.059 -0.099 0.000 0.891 87 L HN 0.946 nan 8.230 nan 0.000 0.432 88 S N -1.968 113.709 115.700 -0.039 0.000 2.500 88 S HA -0.164 4.301 4.470 -0.009 0.000 0.239 88 S C 1.568 176.173 174.600 0.009 0.000 0.989 88 S CA 1.007 59.195 58.200 -0.019 0.000 0.951 88 S CB -0.647 62.549 63.200 -0.006 0.000 0.759 88 S HN 0.473 nan 8.310 nan 0.000 0.523 89 D N 1.885 122.299 120.400 0.024 0.000 2.264 89 D HA -0.062 4.573 4.640 -0.009 0.000 0.208 89 D C 2.185 178.558 176.300 0.123 0.000 0.966 89 D CA 1.291 55.334 54.000 0.072 0.000 0.864 89 D CB -0.329 40.523 40.800 0.087 0.000 0.933 89 D HN 0.580 nan 8.370 nan 0.000 0.499 90 V N -0.959 119.003 119.914 0.080 0.000 2.759 90 V HA -0.060 4.055 4.120 -0.009 0.000 0.256 90 V C 1.166 177.363 176.094 0.171 0.000 1.080 90 V CA 0.512 62.906 62.300 0.157 0.000 1.101 90 V CB -0.767 30.934 31.823 -0.202 0.000 0.698 90 V HN -0.026 nan 8.190 nan 0.000 0.477 91 L N 1.619 122.896 121.223 0.089 0.000 2.436 91 L HA 0.656 4.991 4.340 -0.009 0.000 0.265 91 L C 1.191 178.121 176.870 0.100 0.000 1.168 91 L CA 0.829 55.723 54.840 0.090 0.000 0.815 91 L CB -0.028 42.060 42.059 0.049 0.000 1.109 91 L HN 0.579 nan 8.230 nan 0.000 0.462 92 G N 1.307 110.165 108.800 0.096 0.000 2.584 92 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.229 92 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.229 92 G C -0.660 174.298 174.900 0.098 0.000 1.320 92 G CA -0.589 44.558 45.100 0.079 0.000 0.891 92 G HN 0.493 nan 8.290 nan 0.000 0.573 93 V N 2.149 122.107 119.914 0.073 0.000 2.455 93 V HA 0.597 4.711 4.120 -0.009 0.000 0.273 93 V C 1.162 177.323 176.094 0.111 0.000 1.045 93 V CA 0.832 63.185 62.300 0.089 0.000 0.976 93 V CB 0.324 32.162 31.823 0.024 0.000 0.993 93 V HN 1.461 nan 8.190 nan 0.000 0.475 94 T N 2.296 116.928 114.554 0.131 0.000 2.773 94 T HA 0.823 5.168 4.350 -0.009 0.000 0.278 94 T C -0.715 174.026 174.700 0.069 0.000 1.011 94 T CA -0.807 61.319 62.100 0.043 0.000 1.014 94 T CB 1.969 70.790 68.868 -0.078 0.000 1.293 94 T HN 0.270 nan 8.240 nan 0.000 0.554 95 V N 1.181 121.040 119.914 -0.091 0.000 2.735 95 V HA 0.661 4.776 4.120 -0.009 0.000 0.310 95 V C -0.469 175.553 176.094 -0.119 0.000 1.061 95 V CA -1.063 61.191 62.300 -0.076 0.000 0.913 95 V CB 1.623 33.375 31.823 -0.118 0.000 1.005 95 V HN 1.009 nan 8.190 nan 0.000 0.428 96 I N 2.230 122.791 120.570 -0.015 0.000 2.569 96 I HA 0.744 4.908 4.170 -0.009 0.000 0.296 96 I C -1.320 174.798 176.117 0.002 0.000 1.028 96 I CA -0.775 60.518 61.300 -0.011 0.000 1.082 96 I CB 1.995 40.015 38.000 0.033 0.000 1.264 96 I HN 0.375 nan 8.210 nan 0.000 0.429 97 L N 6.199 127.386 121.223 -0.059 0.000 2.372 97 L HA 0.498 4.832 4.340 -0.009 0.000 0.274 97 L C -0.868 175.952 176.870 -0.084 0.000 0.988 97 L CA -0.729 54.073 54.840 -0.063 0.000 0.833 97 L CB 1.930 43.952 42.059 -0.061 0.000 1.236 97 L HN 0.561 nan 8.230 nan 0.000 0.410 98 L N 4.105 125.280 121.223 -0.082 0.000 2.275 98 L HA 0.689 5.024 4.340 -0.009 0.000 0.288 98 L C 0.077 176.963 176.870 0.026 0.000 1.046 98 L CA 0.456 55.251 54.840 -0.074 0.000 0.805 98 L CB 1.385 43.349 42.059 -0.158 0.000 1.193 98 L HN 0.730 nan 8.230 nan 0.000 0.426 99 S N 4.084 119.824 115.700 0.066 0.000 2.618 99 S HA 0.740 5.205 4.470 -0.009 0.000 0.277 99 S C -1.059 173.409 174.600 -0.219 0.000 1.138 99 S CA -0.836 57.325 58.200 -0.066 0.000 0.844 99 S CB 1.391 64.532 63.200 -0.098 0.000 1.127 99 S HN 0.860 nan 8.310 nan 0.000 0.474 100 C N 1.500 120.425 119.300 -0.624 0.000 2.547 100 C HA 0.919 5.374 4.460 -0.009 0.000 0.313 100 C C 0.049 174.467 174.990 -0.953 0.000 1.191 100 C CA 0.271 58.643 59.018 -1.076 0.000 1.474 100 C CB 0.380 26.993 27.740 -1.878 0.000 2.081 100 C HN 1.315 nan 8.230 nan 0.000 0.476 101 A N 3.802 126.319 122.820 -0.504 0.000 2.354 101 A HA 0.833 5.148 4.320 -0.009 0.000 0.321 101 A C -1.845 175.796 177.584 0.094 0.000 1.125 101 A CA -0.391 51.540 52.037 -0.176 0.000 0.799 101 A CB 1.170 20.058 19.000 -0.186 0.000 1.293 101 A HN 1.086 nan 8.150 nan 0.000 0.452 102 Y N 0.519 120.806 120.300 -0.022 0.000 2.338 102 Y HA 0.416 4.961 4.550 -0.010 0.000 0.333 102 Y C 0.161 175.961 175.900 -0.166 0.000 0.968 102 Y CA -0.328 57.699 58.100 -0.123 0.000 1.123 102 Y CB 1.164 39.413 38.460 -0.353 0.000 1.165 102 Y HN 0.977 nan 8.280 nan 0.000 0.452 103 E N 4.662 124.481 120.200 -0.635 0.000 2.228 103 E HA -0.347 3.997 4.350 -0.009 0.000 0.213 103 E C -0.052 176.394 176.600 -0.255 0.000 1.282 103 E CA 1.293 57.412 56.400 -0.469 0.000 0.707 103 E CB -0.814 28.566 29.700 -0.534 0.000 1.150 103 E HN 0.875 nan 8.360 nan 0.000 0.362 104 D N -0.992 119.286 120.400 -0.204 0.000 2.911 104 D HA -0.155 4.480 4.640 -0.009 0.000 0.199 104 D C -0.893 175.315 176.300 -0.153 0.000 1.041 104 D CA 1.409 55.315 54.000 -0.157 0.000 1.013 104 D CB -0.448 40.270 40.800 -0.137 0.000 1.093 104 D HN 0.410 nan 8.370 nan 0.000 0.431 105 N N 1.361 119.970 118.700 -0.153 0.000 2.443 105 N HA 0.191 4.926 4.740 -0.009 0.000 0.269 105 N C -0.715 174.710 175.510 -0.142 0.000 0.985 105 N CA -0.386 52.568 53.050 -0.159 0.000 0.921 105 N CB 1.625 40.017 38.487 -0.158 0.000 1.195 105 N HN 0.329 nan 8.380 nan 0.000 0.492 106 E N 1.830 121.892 120.200 -0.231 0.000 2.415 106 E HA -0.038 4.307 4.350 -0.009 0.000 0.263 106 E C 0.009 176.548 176.600 -0.101 0.000 0.995 106 E CA 0.075 56.307 56.400 -0.280 0.000 0.915 106 E CB 0.345 29.773 29.700 -0.454 0.000 0.951 106 E HN 0.567 nan 8.360 nan 0.000 0.449 107 F N 3.135 123.065 119.950 -0.033 0.000 2.746 107 F HA 0.393 4.915 4.527 -0.009 0.000 0.313 107 F C -0.370 175.582 175.800 0.254 0.000 1.095 107 F CA -0.541 57.529 58.000 0.118 0.000 1.224 107 F CB 0.639 39.575 39.000 -0.106 0.000 1.060 107 F HN 0.200 nan 8.300 nan 0.000 0.584 108 V N 1.469 121.217 119.914 -0.277 0.000 2.969 108 V HA 0.601 4.716 4.120 -0.009 0.000 0.304 108 V C -1.541 174.505 176.094 -0.080 0.000 1.192 108 V CA -0.773 61.436 62.300 -0.152 0.000 0.962 108 V CB 2.327 34.039 31.823 -0.185 0.000 1.045 108 V HN 0.374 nan 8.190 nan 0.000 0.428 109 R N 4.194 124.687 120.500 -0.010 0.000 2.574 109 R HA 0.811 5.145 4.340 -0.009 0.000 0.288 109 R C -2.279 173.980 176.300 -0.068 0.000 1.004 109 R CA -0.457 55.648 56.100 0.009 0.000 0.895 109 R CB 2.320 32.707 30.300 0.145 0.000 1.191 109 R HN 0.567 nan 8.270 nan 0.000 0.444 110 V N 3.470 123.337 119.914 -0.078 0.000 2.376 110 V HA 0.538 4.652 4.120 -0.009 0.000 0.287 110 V C 0.352 176.274 176.094 -0.287 0.000 1.015 110 V CA -0.679 61.515 62.300 -0.177 0.000 0.834 110 V CB 1.492 33.269 31.823 -0.077 0.000 1.001 110 V HN 0.912 nan 8.190 nan 0.000 0.428 111 G N 3.348 111.917 108.800 -0.386 0.000 2.389 111 G HA2 0.680 4.634 3.960 -0.009 0.000 0.328 111 G HA3 0.680 4.634 3.960 -0.009 0.000 0.328 111 G C -1.614 172.939 174.900 -0.579 0.000 1.133 111 G CA -0.341 44.545 45.100 -0.358 0.000 0.891 111 G HN 0.479 nan 8.290 nan 0.000 0.485 112 Y N -0.452 119.777 120.300 -0.117 0.000 2.477 112 Y HA 0.417 4.963 4.550 -0.006 0.000 0.347 112 Y C -0.613 175.199 175.900 -0.147 0.000 0.981 112 Y CA -0.863 57.191 58.100 -0.077 0.000 1.033 112 Y CB 1.873 40.373 38.460 0.066 0.000 1.245 112 Y HN 0.510 nan 8.280 nan 0.000 0.455 113 Y N 1.045 121.464 120.300 0.198 0.000 2.326 113 Y HA 0.496 5.040 4.550 -0.010 0.000 0.333 113 Y C -0.090 175.898 175.900 0.147 0.000 1.240 113 Y CA -0.691 57.487 58.100 0.130 0.000 1.365 113 Y CB 0.810 39.323 38.460 0.089 0.000 1.289 113 Y HN 0.221 nan 8.280 nan 0.000 0.548 114 V N 3.677 123.773 119.914 0.303 0.000 2.569 114 V HA 0.283 4.398 4.120 -0.009 0.000 0.301 114 V C -0.685 175.523 176.094 0.190 0.000 1.044 114 V CA -1.366 61.065 62.300 0.219 0.000 0.874 114 V CB 1.673 33.622 31.823 0.210 0.000 1.002 114 V HN 0.688 nan 8.190 nan 0.000 0.424 115 N N 3.867 122.662 118.700 0.158 0.000 2.455 115 N HA 0.419 5.154 4.740 -0.009 0.000 0.280 115 N C -0.774 174.831 175.510 0.159 0.000 1.055 115 N CA -0.181 52.947 53.050 0.130 0.000 0.961 115 N CB 1.251 39.795 38.487 0.094 0.000 1.121 115 N HN 0.660 nan 8.380 nan 0.000 0.476 116 N N 1.736 120.534 118.700 0.163 0.000 2.346 116 N HA 0.296 5.030 4.740 -0.009 0.000 0.289 116 N C -0.976 174.629 175.510 0.159 0.000 1.027 116 N CA -0.320 52.850 53.050 0.200 0.000 0.864 116 N CB 2.245 40.882 38.487 0.250 0.000 1.370 116 N HN 0.453 nan 8.380 nan 0.000 0.481 117 E N 1.311 121.618 120.200 0.179 0.000 2.293 117 E HA 0.366 4.710 4.350 -0.009 0.000 0.270 117 E C -0.821 175.884 176.600 0.175 0.000 0.879 117 E CA -0.604 55.881 56.400 0.141 0.000 0.756 117 E CB 3.136 32.902 29.700 0.109 0.000 1.208 117 E HN 0.349 nan 8.360 nan 0.000 0.428 118 M N 1.998 121.671 119.600 0.122 0.000 2.336 118 M HA 0.247 4.721 4.480 -0.009 0.000 0.342 118 M C -0.647 175.725 176.300 0.120 0.000 1.128 118 M CA -0.415 54.960 55.300 0.125 0.000 1.016 118 M CB 1.047 33.684 32.600 0.063 0.000 1.665 118 M HN 0.420 nan 8.290 nan 0.000 0.445 119 E N 2.713 123.012 120.200 0.165 0.000 2.558 119 E HA 0.132 4.477 4.350 -0.009 0.000 0.255 119 E C 0.867 177.508 176.600 0.068 0.000 0.968 119 E CA 1.239 57.712 56.400 0.121 0.000 0.939 119 E CB 0.150 29.948 29.700 0.162 0.000 0.921 119 E HN 1.012 nan 8.360 nan 0.000 0.477 120 G N 3.020 111.844 108.800 0.041 0.000 2.217 120 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.246 120 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.246 120 G C 0.091 175.004 174.900 0.021 0.000 0.990 120 G CA -0.311 44.805 45.100 0.026 0.000 0.627 120 G HN 0.425 nan 8.290 nan 0.000 0.522 121 L N 1.062 122.302 121.223 0.027 0.000 2.313 121 L HA 0.473 4.807 4.340 -0.009 0.000 0.283 121 L C -0.389 176.493 176.870 0.020 0.000 1.013 121 L CA -0.942 53.911 54.840 0.022 0.000 0.816 121 L CB 1.685 43.759 42.059 0.025 0.000 1.236 121 L HN 0.124 nan 8.230 nan 0.000 0.419 122 N N 3.923 122.631 118.700 0.013 0.000 2.527 122 N HA 0.219 4.954 4.740 -0.009 0.000 0.236 122 N C 0.738 176.255 175.510 0.012 0.000 0.999 122 N CA -0.187 52.870 53.050 0.011 0.000 0.935 122 N CB 1.295 39.785 38.487 0.005 0.000 1.132 122 N HN 0.635 nan 8.380 nan 0.000 0.511 123 L N 2.176 123.409 121.223 0.017 0.000 2.131 123 L HA -0.152 4.183 4.340 -0.009 0.000 0.210 123 L C 1.817 178.694 176.870 0.012 0.000 1.092 123 L CA 0.995 55.845 54.840 0.017 0.000 0.759 123 L CB -0.003 42.070 42.059 0.024 0.000 0.903 123 L HN 0.450 nan 8.230 nan 0.000 0.435 124 Q N -0.122 119.683 119.800 0.009 0.000 2.291 124 Q HA -0.134 4.201 4.340 -0.009 0.000 0.205 124 Q C 1.844 177.847 176.000 0.004 0.000 0.970 124 Q CA 1.042 56.849 55.803 0.005 0.000 0.876 124 Q CB -0.005 28.734 28.738 0.002 0.000 0.935 124 Q HN 0.463 nan 8.270 nan 0.000 0.455 125 E N -0.852 119.351 120.200 0.004 0.000 2.478 125 E HA 0.069 4.413 4.350 -0.009 0.000 0.194 125 E C -0.047 176.555 176.600 0.004 0.000 1.045 125 E CA 0.218 56.620 56.400 0.003 0.000 0.868 125 E CB 0.205 29.907 29.700 0.003 0.000 0.885 125 E HN 0.395 nan 8.360 nan 0.000 0.505 126 M N 2.014 121.618 119.600 0.006 0.000 2.363 126 M HA 0.146 4.621 4.480 -0.009 0.000 0.343 126 M C -0.316 175.988 176.300 0.006 0.000 1.165 126 M CA -1.009 54.294 55.300 0.006 0.000 1.046 126 M CB 1.240 33.845 32.600 0.008 0.000 1.648 126 M HN -0.154 nan 8.290 nan 0.000 0.452 127 D N 0.385 120.788 120.400 0.005 0.000 2.358 127 D HA 0.090 4.725 4.640 -0.009 0.000 0.244 127 D C 0.118 176.422 176.300 0.007 0.000 1.163 127 D CA -0.424 53.580 54.000 0.006 0.000 0.945 127 D CB 0.683 41.486 40.800 0.005 0.000 1.152 127 D HN 0.470 nan 8.370 nan 0.000 0.451 128 D N 0.290 120.695 120.400 0.007 0.000 2.149 128 D HA -0.175 4.460 4.640 -0.009 0.000 0.198 128 D C 1.973 178.279 176.300 0.009 0.000 0.990 128 D CA 1.816 55.821 54.000 0.009 0.000 0.839 128 D CB -0.393 40.413 40.800 0.010 0.000 0.948 128 D HN 0.580 nan 8.370 nan 0.000 0.460 129 A N 0.853 123.677 122.820 0.007 0.000 1.930 129 A HA -0.176 4.139 4.320 -0.009 0.000 0.217 129 A C 2.099 179.686 177.584 0.005 0.000 1.175 129 A CA 1.276 53.317 52.037 0.006 0.000 0.627 129 A CB -0.409 18.594 19.000 0.005 0.000 0.815 129 A HN 0.168 nan 8.150 nan 0.000 0.443 130 E N -0.285 119.918 120.200 0.005 0.000 2.072 130 E HA -0.130 4.215 4.350 -0.009 0.000 0.191 130 E C 1.803 178.406 176.600 0.005 0.000 0.985 130 E CA 1.148 57.551 56.400 0.004 0.000 0.801 130 E CB -0.252 29.451 29.700 0.004 0.000 0.750 130 E HN 0.701 nan 8.360 nan 0.000 0.452 131 I N 1.173 121.747 120.570 0.007 0.000 2.264 131 I HA -0.288 3.877 4.170 -0.009 0.000 0.248 131 I C 2.018 178.139 176.117 0.006 0.000 1.111 131 I CA 1.197 62.502 61.300 0.008 0.000 1.382 131 I CB -0.191 37.816 38.000 0.012 0.000 1.060 131 I HN 0.006 nan 8.210 nan 0.000 0.418 132 K N 0.374 120.778 120.400 0.006 0.000 2.432 132 K HA -0.045 4.270 4.320 -0.009 0.000 0.196 132 K C 1.633 178.234 176.600 0.001 0.000 1.038 132 K CA 0.577 56.867 56.287 0.005 0.000 0.986 132 K CB 0.186 32.690 32.500 0.007 0.000 0.782 132 K HN 0.228 nan 8.250 nan 0.000 0.485 133 K N 0.394 120.795 120.400 0.001 0.000 2.399 133 K HA 0.097 4.412 4.320 -0.009 0.000 0.196 133 K C 0.622 177.220 176.600 -0.003 0.000 1.117 133 K CA -0.014 56.273 56.287 -0.001 0.000 0.965 133 K CB 0.122 32.622 32.500 -0.000 0.000 0.983 133 K HN -0.086 nan 8.250 nan 0.000 0.531 134 V N 3.424 123.336 119.914 -0.003 0.000 2.720 134 V HA -0.101 4.014 4.120 -0.009 0.000 0.307 134 V C 0.127 176.216 176.094 -0.009 0.000 1.071 134 V CA 0.009 62.307 62.300 -0.004 0.000 1.199 134 V CB 0.306 32.128 31.823 -0.001 0.000 0.900 134 V HN 0.116 nan 8.190 nan 0.000 0.494 135 K N 5.975 126.369 120.400 -0.010 0.000 2.363 135 K HA 0.263 4.578 4.320 -0.009 0.000 0.289 135 K C -0.795 175.793 176.600 -0.020 0.000 1.063 135 K CA 0.109 56.387 56.287 -0.015 0.000 0.967 135 K CB 0.463 32.955 32.500 -0.013 0.000 0.987 135 K HN 0.522 nan 8.250 nan 0.000 0.473 136 V N 4.456 124.350 119.914 -0.033 0.000 2.498 136 V HA 0.127 4.242 4.120 -0.009 0.000 0.279 136 V C -0.105 175.956 176.094 -0.055 0.000 1.048 136 V CA -0.530 61.742 62.300 -0.047 0.000 0.967 136 V CB 1.288 33.068 31.823 -0.073 0.000 0.988 136 V HN 0.754 nan 8.190 nan 0.000 0.473 137 D N 3.936 124.307 120.400 -0.049 0.000 2.441 137 D HA 0.225 4.860 4.640 -0.009 0.000 0.231 137 D C 0.640 176.895 176.300 -0.076 0.000 1.073 137 D CA -0.520 53.450 54.000 -0.051 0.000 0.850 137 D CB 1.405 42.189 40.800 -0.026 0.000 1.062 137 D HN 0.328 nan 8.370 nan 0.000 0.524 138 I N 3.312 123.815 120.570 -0.111 0.000 2.335 138 I HA -0.227 3.938 4.170 -0.009 0.000 0.251 138 I C 2.147 178.197 176.117 -0.111 0.000 1.129 138 I CA 1.452 62.656 61.300 -0.160 0.000 1.402 138 I CB -0.263 37.620 38.000 -0.195 0.000 1.069 138 I HN 0.489 nan 8.210 nan 0.000 0.424 139 S N -0.764 114.884 115.700 -0.086 0.000 2.547 139 S HA -0.108 4.357 4.470 -0.009 0.000 0.235 139 S C 1.669 176.204 174.600 -0.109 0.000 0.980 139 S CA 0.733 58.876 58.200 -0.095 0.000 0.941 139 S CB -0.451 62.710 63.200 -0.066 0.000 0.763 139 S HN 0.518 nan 8.310 nan 0.000 0.532 140 K N 0.565 120.927 120.400 -0.064 0.000 2.387 140 K HA 0.326 4.640 4.320 -0.009 0.000 0.203 140 K C -0.806 175.827 176.600 0.055 0.000 1.030 140 K CA -0.101 56.194 56.287 0.014 0.000 1.099 140 K CB 1.228 33.761 32.500 0.055 0.000 0.863 140 K HN 0.210 nan 8.250 nan 0.000 0.529 141 V N 1.512 121.402 119.914 -0.040 0.000 2.407 141 V HA 0.226 4.341 4.120 -0.009 0.000 0.278 141 V C -0.841 175.250 176.094 -0.005 0.000 1.037 141 V CA -0.654 61.675 62.300 0.048 0.000 0.900 141 V CB 0.536 32.353 31.823 -0.010 0.000 0.983 141 V HN 0.153 nan 8.190 nan 0.000 0.459 142 W N 4.737 126.084 121.300 0.077 0.000 2.529 142 W HA 0.687 5.344 4.660 -0.006 0.000 0.321 142 W C 0.378 176.953 176.519 0.092 0.000 1.047 142 W CA -0.783 56.602 57.345 0.067 0.000 1.216 142 W CB 1.274 30.753 29.460 0.031 0.000 1.357 142 W HN 0.540 nan 8.180 nan 0.000 0.489 143 R N 1.049 121.712 120.500 0.273 0.000 2.486 143 R HA 0.789 5.124 4.340 -0.009 0.000 0.286 143 R C -0.473 175.944 176.300 0.194 0.000 0.999 143 R CA -0.863 55.368 56.100 0.218 0.000 0.993 143 R CB 1.766 32.151 30.300 0.142 0.000 1.084 143 R HN 0.278 nan 8.270 nan 0.000 0.487 144 S N 3.377 119.172 115.700 0.158 0.000 2.745 144 S HA 0.355 4.820 4.470 -0.009 0.000 0.283 144 S C -0.297 174.359 174.600 0.094 0.000 1.170 144 S CA -0.830 57.434 58.200 0.105 0.000 1.119 144 S CB 0.275 63.527 63.200 0.086 0.000 1.035 144 S HN 0.570 nan 8.310 nan 0.000 0.483 145 I N 4.654 125.256 120.570 0.053 0.000 2.533 145 I HA 0.116 4.281 4.170 -0.009 0.000 0.284 145 I C 0.147 176.282 176.117 0.030 0.000 1.109 145 I CA -0.023 61.295 61.300 0.031 0.000 1.412 145 I CB 0.620 38.559 38.000 -0.101 0.000 1.396 145 I HN 0.481 nan 8.210 nan 0.000 0.543 146 L N 7.291 128.590 121.223 0.126 0.000 2.384 146 L HA 0.195 4.530 4.340 -0.009 0.000 0.258 146 L C 1.418 178.414 176.870 0.209 0.000 1.266 146 L CA -0.120 54.815 54.840 0.158 0.000 1.162 146 L CB 0.106 42.294 42.059 0.214 0.000 1.375 146 L HN 0.789 nan 8.230 nan 0.000 0.420 147 A N 0.680 123.545 122.820 0.075 0.000 2.208 147 A HA 0.008 4.323 4.320 -0.009 0.000 0.209 147 A C 1.660 179.368 177.584 0.206 0.000 1.161 147 A CA 0.504 52.569 52.037 0.046 0.000 0.782 147 A CB -0.019 18.872 19.000 -0.180 0.000 0.816 147 A HN 0.557 nan 8.150 nan 0.000 0.477 148 E N -0.444 119.850 120.200 0.157 0.000 2.479 148 E HA 0.064 4.409 4.350 -0.009 0.000 0.193 148 E C 0.035 176.722 176.600 0.146 0.000 1.049 148 E CA 0.391 56.870 56.400 0.133 0.000 0.870 148 E CB 0.096 29.844 29.700 0.081 0.000 0.944 148 E HN 0.455 nan 8.360 nan 0.000 0.492 149 K N 1.802 122.319 120.400 0.196 0.000 3.022 149 K HA 0.183 4.498 4.320 -0.009 0.000 0.178 149 K C -2.609 174.050 176.600 0.098 0.000 1.089 149 K CA -1.589 54.786 56.287 0.146 0.000 0.916 149 K CB 0.954 33.549 32.500 0.158 0.000 1.159 149 K HN -0.074 nan 8.250 nan 0.000 0.592 150 P HA 0.084 nan 4.420 nan 0.000 0.275 150 P C -0.997 176.167 177.300 -0.225 0.000 1.228 150 P CA -0.370 62.542 63.100 -0.314 0.000 0.786 150 P CB 0.938 32.484 31.700 -0.257 0.000 0.927 151 R N 2.146 122.459 120.500 -0.313 0.000 2.229 151 R HA 0.425 4.760 4.340 -0.009 0.000 0.332 151 R C -1.189 174.988 176.300 -0.204 0.000 0.989 151 R CA -0.610 55.367 56.100 -0.205 0.000 0.842 151 R CB 0.575 30.754 30.300 -0.202 0.000 1.119 151 R HN 0.257 nan 8.270 nan 0.000 0.456 152 V N 4.343 124.169 119.914 -0.146 0.000 2.370 152 V HA 0.339 4.453 4.120 -0.009 0.000 0.283 152 V C -0.175 175.823 176.094 -0.160 0.000 1.023 152 V CA -0.501 61.719 62.300 -0.133 0.000 0.857 152 V CB 1.777 33.552 31.823 -0.080 0.000 0.985 152 V HN 0.789 nan 8.190 nan 0.000 0.443 153 T N 5.873 120.293 114.554 -0.224 0.000 2.829 153 T HA 0.610 4.954 4.350 -0.009 0.000 0.280 153 T C -0.290 174.068 174.700 -0.569 0.000 0.999 153 T CA -0.668 61.191 62.100 -0.401 0.000 0.983 153 T CB 1.367 69.956 68.868 -0.466 0.000 0.968 153 T HN 0.562 nan 8.240 nan 0.000 0.446 154 R N 1.581 121.733 120.500 -0.581 0.000 2.599 154 R HA 0.611 4.946 4.340 -0.009 0.000 0.295 154 R C -1.354 174.621 176.300 -0.543 0.000 0.963 154 R CA -0.702 55.149 56.100 -0.415 0.000 0.883 154 R CB 1.525 31.762 30.300 -0.104 0.000 1.171 154 R HN 0.480 nan 8.270 nan 0.000 0.450 155 F N 0.846 120.828 119.950 0.054 0.000 2.449 155 F HA 0.344 4.865 4.527 -0.010 0.000 0.342 155 F C 0.575 176.408 175.800 0.054 0.000 1.127 155 F CA -0.855 57.162 58.000 0.028 0.000 0.975 155 F CB 1.333 40.325 39.000 -0.013 0.000 1.146 155 F HN 0.309 nan 8.300 nan 0.000 0.444 156 N N 4.373 123.184 118.700 0.186 0.000 2.447 156 N HA 0.363 5.098 4.740 -0.009 0.000 0.263 156 N C -0.565 174.981 175.510 0.060 0.000 1.226 156 N CA 0.026 53.155 53.050 0.132 0.000 0.906 156 N CB 0.855 39.400 38.487 0.096 0.000 1.060 156 N HN 0.604 nan 8.380 nan 0.000 0.468 157 I N -1.137 119.401 120.570 -0.054 0.000 3.206 157 I HA 0.307 4.472 4.170 -0.009 0.000 0.313 157 I C 0.476 176.435 176.117 -0.263 0.000 1.103 157 I CA -0.908 60.246 61.300 -0.244 0.000 0.985 157 I CB 1.678 39.389 38.000 -0.481 0.000 1.240 157 I HN 0.165 nan 8.210 nan 0.000 0.464 158 Q N 0.863 120.526 119.800 -0.228 0.000 2.398 158 Q HA 0.112 4.446 4.340 -0.009 0.000 0.204 158 Q C -0.163 175.873 176.000 0.060 0.000 0.932 158 Q CA 0.796 56.570 55.803 -0.049 0.000 0.916 158 Q CB -0.230 28.498 28.738 -0.016 0.000 1.024 158 Q HN 0.825 nan 8.270 nan 0.000 0.504 159 W N 0.556 121.858 121.300 0.003 0.000 2.152 159 W HA -0.355 4.299 4.660 -0.010 0.000 0.285 159 W C 0.637 177.209 176.519 0.087 0.000 1.275 159 W CA 1.341 58.638 57.345 -0.081 0.000 1.220 159 W CB -1.387 27.909 29.460 -0.273 0.000 0.889 159 W HN 0.110 nan 8.180 nan 0.000 0.529 160 D N 0.436 121.016 120.400 0.299 0.000 2.402 160 D HA 0.131 4.766 4.640 -0.009 0.000 0.216 160 D C 0.299 176.670 176.300 0.118 0.000 1.128 160 D CA 0.198 54.314 54.000 0.193 0.000 0.833 160 D CB -0.515 40.376 40.800 0.150 0.000 0.971 160 D HN 0.130 nan 8.370 nan 0.000 0.503 161 N N 0.000 118.772 118.700 0.120 0.000 1.763 161 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 161 N CA 0.000 53.096 53.050 0.076 0.000 0.885 161 N CB 0.000 38.534 38.487 0.078 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667