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 3ias_1_6 DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DARXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.586 176.600 -0.024 0.000 1.382 15 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 15 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 16 R N 1.688 122.166 120.500 -0.036 0.000 2.105 16 R HA -0.135 4.207 4.340 0.002 0.000 0.239 16 R C 1.167 177.698 176.300 0.385 0.000 1.135 16 R CA 1.694 57.887 56.100 0.154 0.000 0.967 16 R CB 0.131 30.511 30.300 0.133 0.000 0.861 16 R HN 0.020 nan 8.270 nan 0.000 0.442 17 E N -0.645 119.667 120.200 0.187 0.000 2.474 17 E HA 0.164 4.516 4.350 0.002 0.000 0.195 17 E C 0.225 176.898 176.600 0.122 0.000 1.039 17 E CA 0.116 56.604 56.400 0.148 0.000 0.881 17 E CB 0.436 30.192 29.700 0.092 0.000 0.970 17 E HN 0.422 nan 8.360 nan 0.000 0.486 18 G N 0.197 109.077 108.800 0.134 0.000 2.684 18 G HA2 -0.014 3.948 3.960 0.002 0.000 0.255 18 G HA3 -0.014 3.948 3.960 0.002 0.000 0.255 18 G C 1.056 176.016 174.900 0.100 0.000 1.219 18 G CA -0.489 44.670 45.100 0.099 0.000 0.901 18 G HN 0.187 nan 8.290 nan 0.000 0.548 19 I N -0.419 120.192 120.570 0.068 0.000 2.202 19 I HA -0.126 4.045 4.170 0.002 0.000 0.242 19 I C 2.703 178.859 176.117 0.066 0.000 1.091 19 I CA 0.595 61.926 61.300 0.051 0.000 1.368 19 I CB -0.122 37.897 38.000 0.032 0.000 1.058 19 I HN 0.339 nan 8.210 nan 0.000 0.410 20 L N 0.427 121.700 121.223 0.082 0.000 2.013 20 L HA -0.296 4.045 4.340 0.002 0.000 0.212 20 L C 2.242 179.212 176.870 0.165 0.000 1.073 20 L CA 2.070 56.968 54.840 0.096 0.000 0.753 20 L CB -0.964 41.145 42.059 0.083 0.000 0.890 20 L HN 0.151 nan 8.230 nan 0.000 0.432 21 F N -0.346 119.609 119.950 0.008 0.000 2.128 21 F HA -0.130 4.398 4.527 0.002 0.000 0.295 21 F C 2.427 178.237 175.800 0.016 0.000 1.100 21 F CA 1.789 59.796 58.000 0.012 0.000 1.260 21 F CB -0.978 38.030 39.000 0.013 0.000 1.009 21 F HN 0.057 nan 8.300 nan 0.000 0.476 22 T N -0.245 114.296 114.554 -0.022 0.000 2.580 22 T HA -0.227 4.124 4.350 0.002 0.000 0.265 22 T C 1.861 176.498 174.700 -0.104 0.000 1.063 22 T CA 2.642 64.672 62.100 -0.117 0.000 1.170 22 T CB -0.825 68.030 68.868 -0.022 0.000 0.863 22 T HN 0.274 nan 8.240 nan 0.000 0.418 23 T N 2.020 116.550 114.554 -0.041 0.000 2.849 23 T HA -0.035 4.317 4.350 0.002 0.000 0.270 23 T C 1.865 176.537 174.700 -0.047 0.000 1.066 23 T CA 0.657 62.733 62.100 -0.039 0.000 1.130 23 T CB -0.393 68.462 68.868 -0.022 0.000 0.864 23 T HN 0.043 nan 8.240 nan 0.000 0.481 24 L N 1.516 122.714 121.223 -0.043 0.000 1.961 24 L HA -0.091 4.250 4.340 0.002 0.000 0.210 24 L C 2.737 179.557 176.870 -0.082 0.000 1.072 24 L CA 1.898 56.717 54.840 -0.034 0.000 0.749 24 L CB -0.711 41.365 42.059 0.029 0.000 0.889 24 L HN 0.449 nan 8.230 nan 0.000 0.432 25 E N -0.815 119.261 120.200 -0.206 0.000 2.265 25 E HA -0.238 4.113 4.350 0.002 0.000 0.196 25 E C 1.831 178.377 176.600 -0.090 0.000 0.996 25 E CA 1.106 57.381 56.400 -0.208 0.000 0.832 25 E CB -0.268 29.174 29.700 -0.430 0.000 0.756 25 E HN 0.441 nan 8.360 nan 0.000 0.491 26 K N -0.200 120.158 120.400 -0.069 0.000 2.305 26 K HA 0.002 4.324 4.320 0.002 0.000 0.199 26 K C 1.653 178.279 176.600 0.043 0.000 1.047 26 K CA 0.286 56.571 56.287 -0.004 0.000 0.976 26 K CB 0.175 32.666 32.500 -0.015 0.000 0.765 26 K HN 0.112 nan 8.250 nan 0.000 0.474 27 L N 0.098 121.324 121.223 0.006 0.000 2.168 27 L HA -0.061 4.280 4.340 0.002 0.000 0.203 27 L C 2.081 179.007 176.870 0.092 0.000 1.078 27 L CA 1.063 55.914 54.840 0.019 0.000 0.780 27 L CB -0.462 41.575 42.059 -0.036 0.000 0.939 27 L HN -0.140 nan 8.230 nan 0.000 0.451 28 V N -0.059 119.888 119.914 0.055 0.000 2.233 28 V HA -0.339 3.782 4.120 0.002 0.000 0.247 28 V C 2.717 178.871 176.094 0.100 0.000 1.050 28 V CA 1.833 64.173 62.300 0.067 0.000 1.010 28 V CB -1.128 30.715 31.823 0.034 0.000 0.637 28 V HN 0.484 nan 8.190 nan 0.000 0.444 29 A N -0.038 122.837 122.820 0.092 0.000 1.859 29 A HA -0.311 4.010 4.320 0.002 0.000 0.217 29 A C 2.166 179.815 177.584 0.109 0.000 1.198 29 A CA 2.124 54.219 52.037 0.097 0.000 0.629 29 A CB -1.119 17.924 19.000 0.073 0.000 0.830 29 A HN 0.776 nan 8.150 nan 0.000 0.446 30 W N 1.199 122.476 121.300 -0.040 0.000 2.321 30 W HA -0.193 4.468 4.660 0.002 0.000 0.285 30 W C 1.805 178.300 176.519 -0.040 0.000 1.213 30 W CA 1.924 59.240 57.345 -0.048 0.000 1.205 30 W CB -0.844 28.592 29.460 -0.041 0.000 1.134 30 W HN 0.314 nan 8.180 nan 0.000 0.549 31 G N 1.615 110.572 108.800 0.260 0.000 2.556 31 G HA2 -0.299 3.662 3.960 0.002 0.000 0.215 31 G HA3 -0.299 3.662 3.960 0.002 0.000 0.215 31 G C 1.528 176.454 174.900 0.043 0.000 1.258 31 G CA 1.478 46.681 45.100 0.171 0.000 0.811 31 G HN 0.397 nan 8.290 nan 0.000 0.557 32 R N 0.753 121.282 120.500 0.048 0.000 2.357 32 R HA 0.133 4.474 4.340 0.002 0.000 0.202 32 R C 2.075 178.332 176.300 -0.072 0.000 1.047 32 R CA 1.060 57.183 56.100 0.038 0.000 1.034 32 R CB -0.416 29.970 30.300 0.143 0.000 0.875 32 R HN 0.302 nan 8.270 nan 0.000 0.473 33 S N 0.951 116.557 115.700 -0.156 0.000 2.507 33 S HA -0.053 4.419 4.470 0.002 0.000 0.235 33 S C 0.726 175.153 174.600 -0.288 0.000 0.988 33 S CA 1.240 59.257 58.200 -0.306 0.000 0.944 33 S CB -0.032 62.923 63.200 -0.408 0.000 0.762 33 S HN 0.552 nan 8.310 nan 0.000 0.526 34 N N -0.245 118.340 118.700 -0.192 0.000 2.297 34 N HA 0.123 4.864 4.740 0.002 0.000 0.208 34 N C 0.932 176.411 175.510 -0.051 0.000 1.176 34 N CA 0.604 53.572 53.050 -0.137 0.000 0.882 34 N CB 0.464 38.870 38.487 -0.136 0.000 1.134 34 N HN 0.324 nan 8.380 nan 0.000 0.489 35 S N 0.936 116.619 115.700 -0.028 0.000 2.840 35 S HA 0.176 4.647 4.470 0.002 0.000 0.235 35 S C 0.166 174.809 174.600 0.072 0.000 0.968 35 S CA -0.348 57.852 58.200 0.001 0.000 1.026 35 S CB -0.999 62.198 63.200 -0.005 0.000 0.788 35 S HN 0.144 nan 8.310 nan 0.000 0.487 36 L N 2.182 123.448 121.223 0.071 0.000 2.418 36 L HA 0.224 4.565 4.340 0.002 0.000 0.274 36 L C 0.123 177.181 176.870 0.313 0.000 1.135 36 L CA -0.197 54.720 54.840 0.129 0.000 0.870 36 L CB 0.302 42.353 42.059 -0.013 0.000 1.154 36 L HN 0.591 nan 8.230 nan 0.000 0.462 37 W N 7.280 128.602 121.300 0.037 0.000 2.374 37 W HA 0.294 4.955 4.660 0.001 0.000 0.302 37 W C -2.216 174.327 176.519 0.040 0.000 0.942 37 W CA -2.205 55.158 57.345 0.030 0.000 1.666 37 W CB 1.494 30.972 29.460 0.032 0.000 1.593 37 W HN 0.326 nan 8.180 nan 0.000 0.412 38 P HA -0.102 nan 4.420 nan 0.000 0.253 38 P C -0.297 176.825 177.300 -0.296 0.000 1.170 38 P CA 0.827 63.826 63.100 -0.167 0.000 0.806 38 P CB 0.444 32.042 31.700 -0.169 0.000 0.775 39 A N 3.336 126.068 122.820 -0.146 0.000 2.838 39 A HA 0.335 4.656 4.320 0.002 0.000 0.337 39 A C 0.678 178.251 177.584 -0.017 0.000 1.383 39 A CA -0.400 51.565 52.037 -0.120 0.000 0.985 39 A CB -0.388 18.579 19.000 -0.055 0.000 1.157 39 A HN 0.407 nan 8.150 nan 0.000 0.497 40 T N 0.221 114.756 114.554 -0.031 0.000 2.939 40 T HA 0.196 4.547 4.350 0.002 0.000 0.319 40 T C -0.380 174.408 174.700 0.147 0.000 1.082 40 T CA 0.783 62.904 62.100 0.035 0.000 1.133 40 T CB -0.111 68.748 68.868 -0.015 0.000 1.019 40 T HN 0.776 nan 8.240 nan 0.000 0.548 41 F N 4.338 124.277 119.950 -0.018 0.000 2.708 41 F HA 0.535 5.063 4.527 0.002 0.000 0.344 41 F C 0.332 176.126 175.800 -0.009 0.000 1.447 41 F CA -0.851 57.145 58.000 -0.008 0.000 1.140 41 F CB 0.175 39.181 39.000 0.010 0.000 1.657 41 F HN 0.786 nan 8.300 nan 0.000 0.598 42 G N 2.065 110.739 108.800 -0.211 0.000 2.503 42 G HA2 0.421 4.382 3.960 0.002 0.000 0.257 42 G HA3 0.421 4.382 3.960 0.002 0.000 0.257 42 G C 0.096 174.788 174.900 -0.346 0.000 1.214 42 G CA -0.332 44.638 45.100 -0.217 0.000 0.839 42 G HN 0.539 nan 8.290 nan 0.000 0.559 43 L N 0.706 121.784 121.223 -0.241 0.000 3.569 43 L HA 0.409 4.750 4.340 0.002 0.000 0.178 43 L C 2.164 178.947 176.870 -0.146 0.000 1.286 43 L CA 0.356 55.059 54.840 -0.230 0.000 0.952 43 L CB -0.589 41.344 42.059 -0.210 0.000 1.540 43 L HN 0.605 nan 8.230 nan 0.000 0.661 44 A N -0.286 122.469 122.820 -0.109 0.000 3.909 44 A HA 0.012 4.333 4.320 0.002 0.000 0.180 44 A C 2.011 179.561 177.584 -0.057 0.000 1.812 44 A CA 0.688 52.674 52.037 -0.085 0.000 1.557 44 A CB -1.048 17.899 19.000 -0.088 0.000 1.216 44 A HN 0.577 nan 8.150 nan 0.000 0.386 45 C N -0.900 118.381 119.300 -0.032 0.000 2.440 45 C HA -0.052 4.409 4.460 0.002 0.000 0.278 45 C C 2.719 177.702 174.990 -0.012 0.000 1.295 45 C CA 0.300 59.310 59.018 -0.014 0.000 1.738 45 C CB -2.094 25.652 27.740 0.010 0.000 1.987 45 C HN 0.653 nan 8.230 nan 0.000 0.492 46 C N 1.719 121.013 119.300 -0.009 0.000 2.410 46 C HA -0.025 4.436 4.460 0.002 0.000 0.281 46 C C 3.230 178.207 174.990 -0.021 0.000 1.318 46 C CA 1.278 60.292 59.018 -0.006 0.000 1.776 46 C CB -1.592 26.150 27.740 0.003 0.000 1.942 46 C HN 0.727 nan 8.230 nan 0.000 0.508 47 A N 0.090 122.886 122.820 -0.041 0.000 2.019 47 A HA -0.084 4.237 4.320 0.002 0.000 0.219 47 A C 1.849 179.410 177.584 -0.038 0.000 1.164 47 A CA 1.459 53.464 52.037 -0.053 0.000 0.644 47 A CB -0.481 18.471 19.000 -0.080 0.000 0.805 47 A HN 0.668 nan 8.150 nan 0.000 0.449 48 I N -1.557 118.995 120.570 -0.029 0.000 3.603 48 I HA 0.004 4.175 4.170 0.002 0.000 0.297 48 I C 2.050 178.157 176.117 -0.015 0.000 1.269 48 I CA 0.843 62.129 61.300 -0.022 0.000 1.361 48 I CB 0.114 38.102 38.000 -0.019 0.000 1.063 48 I HN 0.271 nan 8.210 nan 0.000 0.448 49 E N 0.895 121.088 120.200 -0.012 0.000 2.415 49 E HA 0.010 4.362 4.350 0.002 0.000 0.197 49 E C 2.060 178.656 176.600 -0.007 0.000 1.007 49 E CA 0.349 56.746 56.400 -0.006 0.000 0.890 49 E CB 0.187 29.887 29.700 0.000 0.000 0.891 49 E HN 0.275 nan 8.360 nan 0.000 0.496 50 M N -0.430 119.163 119.600 -0.012 0.000 2.447 50 M HA 0.070 4.552 4.480 0.002 0.000 0.264 50 M C 1.213 177.501 176.300 -0.021 0.000 1.095 50 M CA 0.757 56.048 55.300 -0.014 0.000 1.125 50 M CB 0.180 32.770 32.600 -0.016 0.000 1.389 50 M HN 0.178 nan 8.290 nan 0.000 0.459 51 M N -0.431 119.156 119.600 -0.022 0.000 2.686 51 M HA -0.001 4.480 4.480 0.002 0.000 0.246 51 M C 1.439 177.729 176.300 -0.018 0.000 1.096 51 M CA 0.594 55.880 55.300 -0.024 0.000 1.076 51 M CB -0.133 32.452 32.600 -0.024 0.000 1.504 51 M HN 0.339 nan 8.290 nan 0.000 0.524 52 A N -0.770 122.042 122.820 -0.013 0.000 2.348 52 A HA 0.125 4.446 4.320 0.002 0.000 0.224 52 A C 1.805 179.384 177.584 -0.007 0.000 1.227 52 A CA 0.489 52.520 52.037 -0.009 0.000 0.885 52 A CB -0.081 18.915 19.000 -0.006 0.000 0.933 52 A HN 0.445 nan 8.150 nan 0.000 0.506 53 S N -2.131 113.563 115.700 -0.011 0.000 2.599 53 S HA -0.013 4.458 4.470 0.002 0.000 0.236 53 S C 1.459 176.049 174.600 -0.017 0.000 1.077 53 S CA 0.920 59.115 58.200 -0.010 0.000 0.906 53 S CB -0.418 62.778 63.200 -0.007 0.000 0.804 53 S HN 0.254 nan 8.310 nan 0.000 0.497 54 T N 2.445 116.983 114.554 -0.027 0.000 3.085 54 T HA 0.085 4.436 4.350 0.002 0.000 0.263 54 T C 0.670 175.355 174.700 -0.026 0.000 1.127 54 T CA 1.038 63.115 62.100 -0.038 0.000 1.103 54 T CB -0.255 68.576 68.868 -0.061 0.000 0.921 54 T HN 0.293 nan 8.240 nan 0.000 0.510 55 D N 1.132 121.521 120.400 -0.017 0.000 2.301 55 D HA 0.237 4.878 4.640 0.002 0.000 0.206 55 D C 2.293 178.591 176.300 -0.003 0.000 0.979 55 D CA 0.523 54.517 54.000 -0.010 0.000 0.874 55 D CB -0.320 40.474 40.800 -0.009 0.000 0.968 55 D HN 0.323 nan 8.370 nan 0.000 0.510 56 A N 1.241 124.059 122.820 -0.003 0.000 1.948 56 A HA -0.182 4.139 4.320 0.002 0.000 0.220 56 A C 1.477 179.064 177.584 0.005 0.000 1.177 56 A CA 1.407 53.444 52.037 0.001 0.000 0.636 56 A CB -0.379 18.621 19.000 0.001 0.000 0.815 56 A HN 0.320 nan 8.150 nan 0.000 0.449 75 A N 2.623 125.598 122.820 0.259 0.000 2.393 75 A HA 0.799 5.120 4.320 0.002 0.000 0.306 75 A C -0.701 176.982 177.584 0.165 0.000 1.050 75 A CA -0.583 51.663 52.037 0.348 0.000 0.724 75 A CB 1.009 20.156 19.000 0.244 0.000 1.248 75 A HN 0.650 nan 8.150 nan 0.000 0.424 76 D N 0.184 120.707 120.400 0.204 0.000 2.487 76 D HA 0.470 5.112 4.640 0.002 0.000 0.262 76 D C 0.000 176.419 176.300 0.198 0.000 1.130 76 D CA -0.634 53.456 54.000 0.151 0.000 1.038 76 D CB 0.734 41.675 40.800 0.236 0.000 1.142 76 D HN 0.904 nan 8.370 nan 0.000 0.575 77 V N -0.750 119.315 119.914 0.251 0.000 5.406 77 V HA -0.235 3.887 4.120 0.002 0.000 0.323 77 V C 0.189 176.366 176.094 0.139 0.000 0.668 77 V CA 0.914 63.368 62.300 0.258 0.000 1.227 77 V CB -2.043 29.929 31.823 0.248 0.000 1.455 77 V HN 0.787 nan 8.190 nan 0.000 0.456 78 M N 4.173 123.853 119.600 0.135 0.000 2.216 78 M HA 0.741 5.223 4.480 0.002 0.000 0.356 78 M C -0.437 175.930 176.300 0.111 0.000 1.205 78 M CA 0.159 55.522 55.300 0.104 0.000 1.122 78 M CB 1.317 33.975 32.600 0.096 0.000 1.571 78 M HN 0.292 nan 8.290 nan 0.000 0.464 79 I N 4.684 125.315 120.570 0.101 0.000 2.328 79 I HA 0.298 4.469 4.170 0.002 0.000 0.287 79 I C -0.758 175.442 176.117 0.138 0.000 1.012 79 I CA -1.079 60.275 61.300 0.090 0.000 1.195 79 I CB 1.471 39.501 38.000 0.049 0.000 1.350 79 I HN 0.560 nan 8.210 nan 0.000 0.464 80 V N 6.194 126.191 119.914 0.139 0.000 2.405 80 V HA 0.349 4.470 4.120 0.002 0.000 0.264 80 V C 0.700 176.852 176.094 0.097 0.000 1.048 80 V CA -0.266 62.144 62.300 0.183 0.000 0.966 80 V CB 0.813 32.734 31.823 0.164 0.000 1.015 80 V HN 0.834 nan 8.190 nan 0.000 0.477 81 A N 4.542 127.394 122.820 0.054 0.000 2.664 81 A HA 0.874 5.195 4.320 0.002 0.000 0.338 81 A C 0.407 177.978 177.584 -0.022 0.000 1.280 81 A CA 0.231 52.277 52.037 0.015 0.000 0.809 81 A CB 0.393 19.394 19.000 0.003 0.000 1.114 81 A HN 1.537 nan 8.150 nan 0.000 0.479 82 G N 1.397 110.196 108.800 -0.001 0.000 2.359 82 G HA2 0.234 4.195 3.960 0.002 0.000 0.303 82 G HA3 0.234 4.195 3.960 0.002 0.000 0.303 82 G C -0.950 173.941 174.900 -0.014 0.000 1.293 82 G CA -1.202 43.885 45.100 -0.021 0.000 0.964 82 G HN 0.954 nan 8.290 nan 0.000 0.531 83 R N 0.447 120.921 120.500 -0.044 0.000 2.404 83 R HA 0.229 4.570 4.340 0.002 0.000 0.315 83 R C -0.105 176.158 176.300 -0.062 0.000 1.032 83 R CA -0.403 55.662 56.100 -0.059 0.000 0.992 83 R CB 0.788 30.987 30.300 -0.169 0.000 0.959 83 R HN 0.436 nan 8.270 nan 0.000 0.428 84 L N 3.422 124.634 121.223 -0.018 0.000 2.282 84 L HA 0.095 4.436 4.340 0.002 0.000 0.287 84 L C 0.266 177.118 176.870 -0.029 0.000 1.075 84 L CA 0.151 54.991 54.840 -0.000 0.000 0.839 84 L CB 1.165 43.252 42.059 0.047 0.000 1.219 84 L HN 0.771 nan 8.230 nan 0.000 0.434 85 S N 3.601 119.267 115.700 -0.057 0.000 2.580 85 S HA 0.042 4.513 4.470 0.002 0.000 0.266 85 S C 1.294 175.864 174.600 -0.051 0.000 1.354 85 S CA 0.010 58.161 58.200 -0.082 0.000 1.008 85 S CB 0.845 63.988 63.200 -0.095 0.000 0.898 85 S HN 0.744 nan 8.310 nan 0.000 0.555 86 K N 1.332 121.690 120.400 -0.069 0.000 2.155 86 K HA -0.045 4.276 4.320 0.002 0.000 0.203 86 K C 2.119 178.703 176.600 -0.026 0.000 1.052 86 K CA 0.915 57.177 56.287 -0.042 0.000 0.948 86 K CB -0.092 32.379 32.500 -0.048 0.000 0.728 86 K HN 0.550 nan 8.250 nan 0.000 0.448 87 K N 0.723 121.102 120.400 -0.035 0.000 2.057 87 K HA -0.125 4.196 4.320 0.002 0.000 0.206 87 K C 2.056 178.658 176.600 0.003 0.000 1.050 87 K CA 1.103 57.379 56.287 -0.017 0.000 0.935 87 K CB 0.020 32.504 32.500 -0.027 0.000 0.715 87 K HN -0.049 nan 8.250 nan 0.000 0.439 88 M N 0.684 120.287 119.600 0.005 0.000 2.476 88 M HA 0.059 4.540 4.480 0.002 0.000 0.262 88 M C 1.546 177.894 176.300 0.079 0.000 1.079 88 M CA 0.977 56.305 55.300 0.047 0.000 1.104 88 M CB -0.155 32.465 32.600 0.034 0.000 1.409 88 M HN 0.208 nan 8.290 nan 0.000 0.467 89 A N 1.788 124.633 122.820 0.042 0.000 1.841 89 A HA -0.090 4.231 4.320 0.002 0.000 0.216 89 A C -0.310 177.287 177.584 0.022 0.000 1.199 89 A CA 1.877 53.934 52.037 0.033 0.000 0.621 89 A CB -2.400 16.604 19.000 0.006 0.000 0.835 89 A HN 0.508 nan 8.150 nan 0.000 0.445 90 P HA -0.055 nan 4.420 nan 0.000 0.228 90 P C 1.337 178.649 177.300 0.020 0.000 1.151 90 P CA 1.102 64.209 63.100 0.011 0.000 0.770 90 P CB -0.040 31.667 31.700 0.012 0.000 0.786 91 V N 0.187 120.124 119.914 0.039 0.000 2.374 91 V HA -0.107 4.014 4.120 0.002 0.000 0.241 91 V C 2.792 178.894 176.094 0.014 0.000 1.034 91 V CA 1.468 63.800 62.300 0.053 0.000 1.037 91 V CB -0.886 30.998 31.823 0.101 0.000 0.682 91 V HN 0.045 nan 8.190 nan 0.000 0.463 92 M N 0.087 119.694 119.600 0.011 0.000 2.202 92 M HA -0.231 4.250 4.480 0.002 0.000 0.262 92 M C 2.258 178.447 176.300 -0.184 0.000 1.063 92 M CA 1.895 57.018 55.300 -0.295 0.000 1.097 92 M CB -0.212 32.258 32.600 -0.217 0.000 1.382 92 M HN 0.243 nan 8.290 nan 0.000 0.413 93 R N 0.818 121.279 120.500 -0.064 0.000 2.097 93 R HA -0.147 4.195 4.340 0.002 0.000 0.236 93 R C 1.982 178.325 176.300 0.072 0.000 1.135 93 R CA 2.318 58.414 56.100 -0.007 0.000 0.934 93 R CB -0.831 29.464 30.300 -0.008 0.000 0.846 93 R HN 0.412 nan 8.270 nan 0.000 0.431 94 R N -0.609 119.909 120.500 0.029 0.000 2.091 94 R HA -0.084 4.257 4.340 0.002 0.000 0.238 94 R C 2.205 178.511 176.300 0.010 0.000 1.136 94 R CA 1.681 57.799 56.100 0.029 0.000 0.959 94 R CB -0.432 29.876 30.300 0.013 0.000 0.856 94 R HN 0.122 nan 8.270 nan 0.000 0.437 95 V N -0.612 119.277 119.914 -0.041 0.000 2.469 95 V HA -0.259 3.862 4.120 0.002 0.000 0.251 95 V C 1.759 177.829 176.094 -0.040 0.000 1.064 95 V CA 1.738 63.988 62.300 -0.082 0.000 1.066 95 V CB -0.520 31.164 31.823 -0.232 0.000 0.667 95 V HN 0.508 nan 8.190 nan 0.000 0.461 96 W N 1.107 122.295 121.300 -0.188 0.000 2.444 96 W HA -0.068 4.593 4.660 0.002 0.000 0.308 96 W C 2.375 178.828 176.519 -0.110 0.000 1.183 96 W CA 1.599 58.853 57.345 -0.152 0.000 1.340 96 W CB -0.130 29.238 29.460 -0.152 0.000 1.138 96 W HN 0.216 nan 8.180 nan 0.000 0.510 97 E N 0.034 120.278 120.200 0.073 0.000 2.048 97 E HA -0.301 4.050 4.350 0.002 0.000 0.202 97 E C 0.994 177.447 176.600 -0.245 0.000 1.021 97 E CA 1.552 57.874 56.400 -0.130 0.000 0.825 97 E CB -0.551 29.180 29.700 0.052 0.000 0.756 97 E HN 0.352 nan 8.360 nan 0.000 0.454 98 Q N 0.475 120.191 119.800 -0.140 0.000 3.159 98 Q HA 0.231 4.573 4.340 0.002 0.000 0.280 98 Q C -0.399 175.508 176.000 -0.155 0.000 1.403 98 Q CA 0.153 55.880 55.803 -0.126 0.000 0.957 98 Q CB 0.073 28.770 28.738 -0.068 0.000 1.729 98 Q HN 0.195 nan 8.270 nan 0.000 0.551 99 M N 0.947 120.404 119.600 -0.238 0.000 2.664 99 M HA 0.515 4.996 4.480 0.002 0.000 0.279 99 M C -2.380 173.777 176.300 -0.238 0.000 1.275 99 M CA -2.373 52.787 55.300 -0.232 0.000 0.829 99 M CB 2.164 34.561 32.600 -0.339 0.000 1.727 99 M HN 0.118 nan 8.290 nan 0.000 0.459 100 P HA -0.032 nan 4.420 nan 0.000 0.273 100 P C -0.668 176.481 177.300 -0.251 0.000 1.258 100 P CA 0.267 63.266 63.100 -0.168 0.000 0.802 100 P CB 0.470 32.104 31.700 -0.110 0.000 1.040 101 D N -1.020 119.248 120.400 -0.220 0.000 2.259 101 D HA 0.045 4.687 4.640 0.002 0.000 0.216 101 D C -1.417 174.681 176.300 -0.337 0.000 0.961 101 D CA 0.425 54.265 54.000 -0.265 0.000 0.878 101 D CB -1.157 39.531 40.800 -0.186 0.000 1.009 101 D HN 0.235 nan 8.370 nan 0.000 0.490 102 P HA 0.145 nan 4.420 nan 0.000 0.268 102 P C -0.768 176.066 177.300 -0.778 0.000 1.485 102 P CA 0.257 63.066 63.100 -0.486 0.000 1.102 102 P CB 0.078 31.666 31.700 -0.187 0.000 1.501 103 K N 1.533 121.287 120.400 -1.076 0.000 2.512 103 K HA 0.643 4.964 4.320 0.002 0.000 0.263 103 K C -1.433 174.623 176.600 -0.906 0.000 0.966 103 K CA -0.951 54.867 56.287 -0.780 0.000 0.851 103 K CB 2.146 34.387 32.500 -0.432 0.000 1.395 103 K HN 0.169 nan 8.250 nan 0.000 0.440 104 W N 0.608 121.937 121.300 0.048 0.000 3.083 104 W HA 0.475 5.136 4.660 0.002 0.000 0.333 104 W C -1.350 175.222 176.519 0.089 0.000 1.217 104 W CA -0.931 56.453 57.345 0.066 0.000 1.170 104 W CB 2.305 31.774 29.460 0.015 0.000 1.437 104 W HN 0.254 nan 8.180 nan 0.000 0.557 105 V N 3.423 123.506 119.914 0.282 0.000 2.447 105 V HA 0.359 4.481 4.120 0.002 0.000 0.292 105 V C -0.068 176.053 176.094 0.045 0.000 1.021 105 V CA -0.669 61.719 62.300 0.148 0.000 0.850 105 V CB 1.410 33.276 31.823 0.072 0.000 1.005 105 V HN 0.342 nan 8.190 nan 0.000 0.426 106 I N 3.823 124.418 120.570 0.042 0.000 2.532 106 I HA 0.460 4.631 4.170 0.002 0.000 0.292 106 I C 0.556 176.663 176.117 -0.016 0.000 1.014 106 I CA 0.055 61.347 61.300 -0.013 0.000 1.340 106 I CB 1.984 39.987 38.000 0.006 0.000 1.422 106 I HN 0.739 nan 8.210 nan 0.000 0.528 107 S N 6.424 122.097 115.700 -0.046 0.000 2.498 107 S HA 0.568 5.040 4.470 0.002 0.000 0.317 107 S C -0.655 173.988 174.600 0.071 0.000 1.090 107 S CA -0.881 57.329 58.200 0.017 0.000 1.089 107 S CB 1.521 64.731 63.200 0.018 0.000 0.997 107 S HN 0.566 nan 8.310 nan 0.000 0.470 108 M N 5.063 124.706 119.600 0.072 0.000 2.063 108 M HA 0.592 5.073 4.480 0.002 0.000 0.348 108 M C 0.494 176.839 176.300 0.075 0.000 1.180 108 M CA 1.286 56.626 55.300 0.067 0.000 1.059 108 M CB -0.197 32.432 32.600 0.048 0.000 1.544 108 M HN 1.409 nan 8.290 nan 0.000 0.447 109 G N 3.176 112.025 108.800 0.081 0.000 2.796 109 G HA2 -0.102 3.860 3.960 0.002 0.000 0.226 109 G HA3 -0.102 3.860 3.960 0.002 0.000 0.226 109 G C 0.368 175.318 174.900 0.083 0.000 1.381 109 G CA -0.184 44.960 45.100 0.073 0.000 0.867 109 G HN 1.381 nan 8.290 nan 0.000 0.552 110 A N -1.003 121.857 122.820 0.068 0.000 1.859 110 A HA -0.106 4.215 4.320 0.002 0.000 0.217 110 A C 2.822 180.459 177.584 0.089 0.000 1.198 110 A CA 3.332 55.406 52.037 0.062 0.000 0.629 110 A CB -1.151 17.872 19.000 0.037 0.000 0.830 110 A HN 1.672 nan 8.150 nan 0.000 0.446 111 C N -1.163 118.210 119.300 0.121 0.000 2.413 111 C HA 0.052 4.513 4.460 0.002 0.000 0.277 111 C C 3.269 178.321 174.990 0.102 0.000 1.265 111 C CA 0.819 59.921 59.018 0.141 0.000 1.752 111 C CB -1.519 26.307 27.740 0.144 0.000 1.998 111 C HN 0.703 nan 8.230 nan 0.000 0.489 112 A N 0.505 123.384 122.820 0.097 0.000 1.826 112 A HA -0.065 4.256 4.320 0.002 0.000 0.214 112 A C 2.242 179.911 177.584 0.141 0.000 1.212 112 A CA 1.998 54.096 52.037 0.103 0.000 0.605 112 A CB -1.109 17.950 19.000 0.097 0.000 0.861 112 A HN 0.500 nan 8.150 nan 0.000 0.447 113 S N 0.232 116.040 115.700 0.181 0.000 2.392 113 S HA -0.125 4.347 4.470 0.002 0.000 0.225 113 S C 1.625 176.301 174.600 0.126 0.000 1.041 113 S CA 1.642 60.005 58.200 0.271 0.000 1.100 113 S CB -0.614 62.715 63.200 0.216 0.000 1.029 113 S HN 0.893 nan 8.310 nan 0.000 0.424 114 S N 0.116 115.847 115.700 0.052 0.000 2.623 114 S HA 0.599 5.070 4.470 0.002 0.000 0.287 114 S C 1.300 175.927 174.600 0.046 0.000 1.123 114 S CA -0.222 57.985 58.200 0.013 0.000 1.016 114 S CB 0.581 63.769 63.200 -0.022 0.000 1.233 114 S HN 0.380 nan 8.310 nan 0.000 0.512 115 G N -0.658 108.163 108.800 0.035 0.000 2.776 115 G HA2 0.426 4.387 3.960 0.002 0.000 0.209 115 G HA3 0.426 4.387 3.960 0.002 0.000 0.209 115 G C 1.012 175.967 174.900 0.092 0.000 1.145 115 G CA 0.225 45.361 45.100 0.062 0.000 0.791 115 G HN 1.511 nan 8.290 nan 0.000 0.530 116 G N 0.726 109.566 108.800 0.066 0.000 2.566 116 G HA2 -0.353 3.608 3.960 0.002 0.000 0.280 116 G HA3 -0.353 3.608 3.960 0.002 0.000 0.280 116 G C 1.108 175.966 174.900 -0.070 0.000 1.225 116 G CA 0.950 46.081 45.100 0.052 0.000 0.966 116 G HN 1.054 nan 8.290 nan 0.000 0.560 117 M N -1.052 118.375 119.600 -0.287 0.000 2.333 117 M HA 0.613 5.094 4.480 0.002 0.000 0.257 117 M C -0.176 175.798 176.300 -0.543 0.000 1.078 117 M CA 0.168 55.196 55.300 -0.453 0.000 1.005 117 M CB 0.434 32.675 32.600 -0.599 0.000 1.444 117 M HN 0.236 nan 8.290 nan 0.000 0.496 118 F N 1.793 121.749 119.950 0.008 0.000 2.300 118 F HA 0.403 4.932 4.527 0.002 0.000 0.364 118 F C 0.322 176.133 175.800 0.019 0.000 1.090 118 F CA -0.855 57.154 58.000 0.015 0.000 1.200 118 F CB 0.090 39.092 39.000 0.004 0.000 1.493 118 F HN 0.179 nan 8.300 nan 0.000 0.518 119 N N 3.777 122.553 118.700 0.127 0.000 3.301 119 N HA 0.105 4.846 4.740 0.002 0.000 0.289 119 N C -0.923 174.657 175.510 0.116 0.000 1.343 119 N CA 0.047 53.152 53.050 0.092 0.000 1.136 119 N CB -0.123 38.389 38.487 0.041 0.000 1.402 119 N HN 0.728 nan 8.380 nan 0.000 0.516 120 N N -0.809 117.983 118.700 0.153 0.000 3.387 120 N HA 0.124 4.865 4.740 0.002 0.000 0.322 120 N C 0.784 176.434 175.510 0.234 0.000 1.588 120 N CA -0.697 52.486 53.050 0.222 0.000 0.778 120 N CB -0.110 38.571 38.487 0.323 0.000 1.883 120 N HN -0.026 nan 8.380 nan 0.000 0.628 121 Y N -2.376 117.942 120.300 0.031 0.000 2.352 121 Y HA 0.340 4.891 4.550 0.002 0.000 0.292 121 Y C 1.761 177.670 175.900 0.015 0.000 1.136 121 Y CA 0.798 58.910 58.100 0.020 0.000 1.227 121 Y CB -1.250 37.218 38.460 0.014 0.000 0.991 121 Y HN 0.588 nan 8.280 nan 0.000 0.545 122 A N 0.877 123.325 122.820 -0.621 0.000 2.123 122 A HA 0.296 4.617 4.320 0.002 0.000 0.214 122 A C 0.851 178.272 177.584 -0.273 0.000 1.152 122 A CA 0.351 51.987 52.037 -0.667 0.000 0.728 122 A CB -0.385 18.151 19.000 -0.773 0.000 0.814 122 A HN 0.383 nan 8.150 nan 0.000 0.464 123 I N 0.036 120.528 120.570 -0.129 0.000 2.828 123 I HA 0.293 4.464 4.170 0.002 0.000 0.302 123 I C -0.891 175.221 176.117 -0.008 0.000 1.101 123 I CA -1.134 60.130 61.300 -0.060 0.000 1.031 123 I CB 2.330 40.315 38.000 -0.025 0.000 1.231 123 I HN -0.185 nan 8.210 nan 0.000 0.427 124 V N 4.110 124.023 119.914 -0.001 0.000 2.583 124 V HA 0.101 4.222 4.120 0.002 0.000 0.287 124 V C 0.822 176.937 176.094 0.034 0.000 1.051 124 V CA -0.484 61.825 62.300 0.014 0.000 1.010 124 V CB 0.926 32.755 31.823 0.009 0.000 0.988 124 V HN 0.738 nan 8.190 nan 0.000 0.478 125 Q N 2.171 121.991 119.800 0.034 0.000 2.403 125 Q HA 0.182 4.524 4.340 0.002 0.000 0.203 125 Q C 0.227 176.251 176.000 0.040 0.000 0.932 125 Q CA 0.263 56.090 55.803 0.040 0.000 0.945 125 Q CB 0.129 28.887 28.738 0.033 0.000 1.045 125 Q HN 0.784 nan 8.270 nan 0.000 0.511 126 N N -0.988 117.739 118.700 0.045 0.000 2.635 126 N HA 0.027 4.768 4.740 0.002 0.000 0.260 126 N C 0.275 175.822 175.510 0.062 0.000 1.078 126 N CA -0.105 52.989 53.050 0.072 0.000 1.012 126 N CB 1.452 39.983 38.487 0.074 0.000 1.677 126 N HN -0.301 nan 8.380 nan 0.000 0.514 127 V N 1.670 121.632 119.914 0.079 0.000 2.720 127 V HA -0.137 3.984 4.120 0.002 0.000 0.256 127 V C 1.518 177.593 176.094 -0.031 0.000 1.082 127 V CA 1.596 63.909 62.300 0.022 0.000 1.101 127 V CB -0.518 31.320 31.823 0.025 0.000 0.693 127 V HN 0.683 nan 8.190 nan 0.000 0.479 128 D N 0.105 120.516 120.400 0.019 0.000 2.351 128 D HA -0.112 4.529 4.640 0.002 0.000 0.216 128 D C 2.189 178.457 176.300 -0.053 0.000 0.968 128 D CA 1.017 55.005 54.000 -0.019 0.000 0.899 128 D CB 0.003 40.855 40.800 0.086 0.000 0.907 128 D HN 0.385 nan 8.370 nan 0.000 0.514 129 S N -1.246 114.432 115.700 -0.036 0.000 2.453 129 S HA -0.075 4.396 4.470 0.002 0.000 0.231 129 S C 1.897 176.447 174.600 -0.084 0.000 1.005 129 S CA 1.026 59.200 58.200 -0.043 0.000 0.949 129 S CB 0.334 63.523 63.200 -0.018 0.000 0.774 129 S HN 0.401 nan 8.310 nan 0.000 0.510 130 V N -1.683 118.154 119.914 -0.127 0.000 3.219 130 V HA 0.490 4.611 4.120 0.002 0.000 0.240 130 V C 0.471 176.350 176.094 -0.359 0.000 1.222 130 V CA 0.084 62.276 62.300 -0.180 0.000 1.181 130 V CB 0.080 31.825 31.823 -0.129 0.000 0.941 130 V HN 0.269 nan 8.190 nan 0.000 0.471 131 V N -1.892 117.766 119.914 -0.427 0.000 2.789 131 V HA 0.800 4.921 4.120 0.002 0.000 0.311 131 V C -3.308 172.482 176.094 -0.507 0.000 1.073 131 V CA -2.547 59.285 62.300 -0.781 0.000 0.921 131 V CB 1.892 33.110 31.823 -1.009 0.000 1.009 131 V HN 0.178 nan 8.190 nan 0.000 0.426 132 P HA 0.310 nan 4.420 nan 0.000 0.271 132 P C -0.599 176.614 177.300 -0.145 0.000 1.233 132 P CA 0.074 63.048 63.100 -0.210 0.000 0.764 132 P CB 0.991 32.633 31.700 -0.098 0.000 0.825 133 V N 4.202 124.023 119.914 -0.155 0.000 2.439 133 V HA 0.145 4.266 4.120 0.002 0.000 0.282 133 V C 0.960 176.936 176.094 -0.198 0.000 1.039 133 V CA 0.170 62.322 62.300 -0.247 0.000 0.913 133 V CB 1.464 32.953 31.823 -0.557 0.000 0.983 133 V HN 0.549 nan 8.190 nan 0.000 0.460 134 D N 2.315 122.651 120.400 -0.107 0.000 2.323 134 D HA 0.133 4.775 4.640 0.002 0.000 0.218 134 D C 0.078 176.331 176.300 -0.079 0.000 0.973 134 D CA 1.070 55.063 54.000 -0.010 0.000 0.890 134 D CB 1.380 42.277 40.800 0.162 0.000 1.011 134 D HN 0.351 nan 8.370 nan 0.000 0.499 135 V N 0.977 120.802 119.914 -0.148 0.000 2.760 135 V HA 0.278 4.399 4.120 0.002 0.000 0.309 135 V C -1.250 174.732 176.094 -0.186 0.000 1.077 135 V CA -0.866 61.369 62.300 -0.110 0.000 0.910 135 V CB 2.035 33.826 31.823 -0.053 0.000 1.008 135 V HN -0.041 nan 8.190 nan 0.000 0.424 136 Y N 2.301 122.623 120.300 0.036 0.000 2.387 136 Y HA 0.690 5.241 4.550 0.002 0.000 0.336 136 Y C 0.085 176.013 175.900 0.047 0.000 1.067 136 Y CA -0.792 57.331 58.100 0.039 0.000 1.114 136 Y CB 2.082 40.562 38.460 0.034 0.000 1.208 136 Y HN 0.379 nan 8.280 nan 0.000 0.458 137 V N 6.323 126.357 119.914 0.201 0.000 2.357 137 V HA 0.459 4.580 4.120 0.002 0.000 0.281 137 V C -2.465 173.698 176.094 0.115 0.000 1.015 137 V CA -2.573 59.812 62.300 0.143 0.000 0.827 137 V CB 1.202 33.091 31.823 0.109 0.000 1.018 137 V HN 0.585 nan 8.190 nan 0.000 0.432 138 P HA 0.525 nan 4.420 nan 0.000 0.270 138 P C 0.155 177.480 177.300 0.041 0.000 1.223 138 P CA 0.820 63.953 63.100 0.056 0.000 0.785 138 P CB 1.211 32.933 31.700 0.036 0.000 0.923 139 G N -0.551 108.266 108.800 0.028 0.000 2.357 139 G HA2 0.188 4.149 3.960 0.002 0.000 0.643 139 G HA3 0.188 4.149 3.960 0.002 0.000 0.643 139 G C -1.618 173.296 174.900 0.024 0.000 1.358 139 G CA -0.318 44.794 45.100 0.020 0.000 0.986 139 G HN 0.796 nan 8.290 nan 0.000 0.620 140 C N 2.575 121.886 119.300 0.019 0.000 3.212 140 C HA 0.610 5.072 4.460 0.002 0.000 0.367 140 C C -2.061 172.942 174.990 0.022 0.000 0.979 140 C CA -0.495 58.539 59.018 0.026 0.000 1.283 140 C CB -0.519 27.234 27.740 0.022 0.000 1.644 140 C HN 0.990 nan 8.230 nan 0.000 0.575 141 P HA 0.495 nan 4.420 nan 0.000 0.281 141 P C -2.734 174.578 177.300 0.020 0.000 1.249 141 P CA -1.037 62.078 63.100 0.025 0.000 0.810 141 P CB 0.806 32.518 31.700 0.020 0.000 1.008 142 P HA 0.057 nan 4.420 nan 0.000 0.264 142 P C 0.348 177.658 177.300 0.017 0.000 1.183 142 P CA 0.142 63.256 63.100 0.024 0.000 0.763 142 P CB 0.654 32.376 31.700 0.037 0.000 0.807 143 R N 4.452 124.958 120.500 0.010 0.000 2.740 143 R HA -0.063 4.278 4.340 0.002 0.000 0.263 143 R C -1.267 175.040 176.300 0.012 0.000 0.997 143 R CA -0.556 55.547 56.100 0.006 0.000 1.108 143 R CB -0.233 30.065 30.300 -0.003 0.000 0.969 143 R HN 0.343 nan 8.270 nan 0.000 0.431 144 P HA -0.138 nan 4.420 nan 0.000 0.215 144 P C 0.179 177.490 177.300 0.018 0.000 1.157 144 P CA 1.339 64.445 63.100 0.011 0.000 0.868 144 P CB 0.189 31.892 31.700 0.005 0.000 0.788 145 E N -0.512 119.697 120.200 0.016 0.000 2.331 145 E HA -0.118 4.234 4.350 0.002 0.000 0.199 145 E C 1.940 178.568 176.600 0.046 0.000 1.008 145 E CA 1.322 57.737 56.400 0.024 0.000 0.843 145 E CB -0.904 28.802 29.700 0.011 0.000 0.761 145 E HN 0.230 nan 8.360 nan 0.000 0.507 146 A N 0.327 123.171 122.820 0.041 0.000 2.030 146 A HA 0.043 4.364 4.320 0.002 0.000 0.215 146 A C 1.920 179.571 177.584 0.112 0.000 1.164 146 A CA 0.237 52.316 52.037 0.069 0.000 0.697 146 A CB -0.180 18.838 19.000 0.030 0.000 0.827 146 A HN 0.262 nan 8.150 nan 0.000 0.457 147 L N -0.497 120.767 121.223 0.068 0.000 2.141 147 L HA -0.103 4.238 4.340 0.002 0.000 0.209 147 L C 2.140 179.037 176.870 0.045 0.000 1.094 147 L CA 1.431 56.303 54.840 0.053 0.000 0.763 147 L CB -0.612 41.464 42.059 0.028 0.000 0.908 147 L HN 0.303 nan 8.230 nan 0.000 0.437 148 I N -0.237 120.363 120.570 0.050 0.000 2.058 148 I HA -0.376 3.796 4.170 0.002 0.000 0.235 148 I C 2.460 178.607 176.117 0.051 0.000 1.053 148 I CA 1.784 63.107 61.300 0.038 0.000 1.313 148 I CB -0.937 37.089 38.000 0.044 0.000 1.039 148 I HN 0.267 nan 8.210 nan 0.000 0.396 149 Y N 1.245 121.531 120.300 -0.024 0.000 2.228 149 Y HA -0.341 4.210 4.550 0.002 0.000 0.285 149 Y C 2.295 178.177 175.900 -0.030 0.000 1.178 149 Y CA 1.687 59.771 58.100 -0.026 0.000 1.202 149 Y CB -0.387 38.063 38.460 -0.016 0.000 0.974 149 Y HN 0.189 nan 8.280 nan 0.000 0.527 150 A N -0.185 122.668 122.820 0.056 0.000 1.898 150 A HA -0.146 4.175 4.320 0.002 0.000 0.216 150 A C 2.319 179.832 177.584 -0.119 0.000 1.181 150 A CA 2.227 54.255 52.037 -0.016 0.000 0.620 150 A CB -1.507 17.527 19.000 0.058 0.000 0.819 150 A HN 0.608 nan 8.150 nan 0.000 0.442 151 V N -2.672 117.181 119.914 -0.103 0.000 2.667 151 V HA -0.185 3.937 4.120 0.002 0.000 0.252 151 V C 2.187 178.161 176.094 -0.199 0.000 1.065 151 V CA 1.872 64.093 62.300 -0.132 0.000 1.083 151 V CB -0.927 30.838 31.823 -0.095 0.000 0.692 151 V HN 0.484 nan 8.190 nan 0.000 0.468 152 M N -0.304 119.161 119.600 -0.225 0.000 2.149 152 M HA -0.198 4.283 4.480 0.002 0.000 0.261 152 M C 2.393 178.494 176.300 -0.330 0.000 1.064 152 M CA 2.293 57.428 55.300 -0.274 0.000 1.102 152 M CB -0.548 31.873 32.600 -0.300 0.000 1.369 152 M HN 0.402 nan 8.290 nan 0.000 0.408 153 Q N 0.710 120.276 119.800 -0.390 0.000 2.016 153 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 153 Q C 1.907 177.753 176.000 -0.258 0.000 0.978 153 Q CA 1.384 56.989 55.803 -0.331 0.000 0.833 153 Q CB -0.597 27.956 28.738 -0.309 0.000 0.895 153 Q HN 0.431 nan 8.270 nan 0.000 0.427 154 L N 0.683 121.762 121.223 -0.241 0.000 1.990 154 L HA -0.275 4.066 4.340 0.002 0.000 0.213 154 L C 2.192 178.838 176.870 -0.373 0.000 1.072 154 L CA 2.255 56.931 54.840 -0.273 0.000 0.755 154 L CB -1.117 40.795 42.059 -0.244 0.000 0.889 154 L HN 0.400 nan 8.230 nan 0.000 0.432 155 Q N -0.091 119.500 119.800 -0.349 0.000 1.967 155 Q HA -0.291 4.051 4.340 0.002 0.000 0.210 155 Q C 1.768 177.558 176.000 -0.350 0.000 1.005 155 Q CA 2.569 58.151 55.803 -0.368 0.000 0.862 155 Q CB -0.211 28.345 28.738 -0.304 0.000 0.939 155 Q HN 0.557 nan 8.270 nan 0.000 0.417 156 K N 0.228 120.449 120.400 -0.298 0.000 2.665 156 K HA -0.092 4.229 4.320 0.002 0.000 0.196 156 K C 1.342 177.800 176.600 -0.237 0.000 1.021 156 K CA 0.433 56.565 56.287 -0.258 0.000 1.066 156 K CB 0.094 32.459 32.500 -0.225 0.000 0.849 156 K HN 0.160 nan 8.250 nan 0.000 0.500 157 K N 0.619 120.866 120.400 -0.255 0.000 2.462 157 K HA -0.033 4.288 4.320 0.002 0.000 0.201 157 K C 1.724 178.213 176.600 -0.185 0.000 1.268 157 K CA 0.421 56.583 56.287 -0.208 0.000 0.933 157 K CB 0.554 32.945 32.500 -0.182 0.000 1.162 157 K HN 0.062 nan 8.250 nan 0.000 0.527 158 V N -0.302 119.437 119.914 -0.292 0.000 2.809 158 V HA -0.028 4.093 4.120 0.002 0.000 0.256 158 V C 1.766 177.787 176.094 -0.122 0.000 1.080 158 V CA 0.965 63.119 62.300 -0.244 0.000 1.102 158 V CB -0.710 30.760 31.823 -0.590 0.000 0.705 158 V HN 0.187 nan 8.190 nan 0.000 0.475 159 R N 1.372 121.777 120.500 -0.157 0.000 2.237 159 R HA 0.153 4.494 4.340 0.002 0.000 0.219 159 R C 1.784 178.063 176.300 -0.036 0.000 1.080 159 R CA 0.784 56.841 56.100 -0.072 0.000 0.995 159 R CB -0.608 29.635 30.300 -0.095 0.000 0.875 159 R HN 0.796 nan 8.270 nan 0.000 0.462 160 G N 1.342 110.102 108.800 -0.067 0.000 2.176 160 G HA2 -0.334 3.627 3.960 0.002 0.000 0.252 160 G HA3 -0.334 3.627 3.960 0.002 0.000 0.252 160 G C 0.248 175.077 174.900 -0.119 0.000 1.024 160 G CA 0.491 45.557 45.100 -0.057 0.000 0.755 160 G HN 0.480 nan 8.290 nan 0.000 0.507 161 Q N -0.742 118.948 119.800 -0.183 0.000 2.186 161 Q HA 0.641 4.982 4.340 0.002 0.000 0.241 161 Q C 0.447 176.170 176.000 -0.461 0.000 0.849 161 Q CA 0.507 56.160 55.803 -0.250 0.000 1.053 161 Q CB 0.261 28.925 28.738 -0.123 0.000 1.146 161 Q HN 1.081 nan 8.270 nan 0.000 0.475 162 A N 0.467 122.944 122.820 -0.571 0.000 2.422 162 A HA 0.687 5.008 4.320 0.002 0.000 0.302 162 A C -1.744 175.504 177.584 -0.561 0.000 1.041 162 A CA -0.538 51.167 52.037 -0.554 0.000 0.708 162 A CB 0.782 19.626 19.000 -0.262 0.000 1.257 162 A HN 0.343 nan 8.150 nan 0.000 0.414 163 Y N 0.559 120.867 120.300 0.014 0.000 2.633 163 Y HA 0.604 5.155 4.550 0.002 0.000 0.339 163 Y C 0.477 176.394 175.900 0.027 0.000 1.045 163 Y CA -1.193 56.920 58.100 0.022 0.000 1.098 163 Y CB 1.292 39.765 38.460 0.022 0.000 1.296 163 Y HN 0.873 nan 8.280 nan 0.000 0.494 164 N N -0.778 118.047 118.700 0.209 0.000 2.476 164 N HA 0.164 4.905 4.740 0.002 0.000 0.287 164 N C 0.427 176.002 175.510 0.108 0.000 1.262 164 N CA -0.519 52.609 53.050 0.130 0.000 0.980 164 N CB 0.588 39.136 38.487 0.102 0.000 1.163 164 N HN 0.591 nan 8.380 nan 0.000 0.592 165 E N -0.041 120.205 120.200 0.076 0.000 2.077 165 E HA -0.149 4.203 4.350 0.002 0.000 0.193 165 E C 1.582 178.205 176.600 0.039 0.000 0.989 165 E CA 1.075 57.508 56.400 0.055 0.000 0.800 165 E CB -0.201 29.524 29.700 0.042 0.000 0.746 165 E HN 0.548 nan 8.360 nan 0.000 0.452 166 R N -0.623 119.899 120.500 0.037 0.000 2.159 166 R HA -0.083 4.258 4.340 0.002 0.000 0.237 166 R C 1.489 177.793 176.300 0.007 0.000 1.131 166 R CA 0.885 56.998 56.100 0.022 0.000 0.982 166 R CB -0.090 30.226 30.300 0.025 0.000 0.868 166 R HN 0.249 nan 8.270 nan 0.000 0.453 167 G N 1.142 109.951 108.800 0.015 0.000 2.135 167 G HA2 -0.214 3.748 3.960 0.002 0.000 0.183 167 G HA3 -0.214 3.748 3.960 0.002 0.000 0.183 167 G C -0.548 174.305 174.900 -0.078 0.000 1.004 167 G CA -0.399 44.673 45.100 -0.048 0.000 0.677 167 G HN 0.376 nan 8.290 nan 0.000 0.512 168 E N -0.038 120.183 120.200 0.036 0.000 2.231 168 E HA 0.479 4.831 4.350 0.002 0.000 0.277 168 E C 0.506 177.249 176.600 0.238 0.000 0.999 168 E CA -0.971 55.472 56.400 0.071 0.000 0.827 168 E CB 1.568 31.311 29.700 0.072 0.000 1.101 168 E HN 0.330 nan 8.360 nan 0.000 0.393 169 R N 2.628 123.295 120.500 0.278 0.000 2.537 169 R HA 0.145 4.487 4.340 0.002 0.000 0.280 169 R C -0.839 175.583 176.300 0.204 0.000 1.058 169 R CA -0.088 56.272 56.100 0.433 0.000 1.057 169 R CB 0.325 30.816 30.300 0.318 0.000 0.973 169 R HN 0.476 nan 8.270 nan 0.000 0.438 170 L N 7.106 128.403 121.223 0.123 0.000 2.307 170 L HA 0.439 4.780 4.340 0.002 0.000 0.284 170 L C -1.771 175.133 176.870 0.056 0.000 1.023 170 L CA -2.343 52.542 54.840 0.074 0.000 0.810 170 L CB 1.921 44.009 42.059 0.047 0.000 1.231 170 L HN 0.638 nan 8.230 nan 0.000 0.423 171 P HA 0.072 nan 4.420 nan 0.000 0.264 171 P C -2.366 174.999 177.300 0.109 0.000 1.193 171 P CA -1.051 62.097 63.100 0.081 0.000 0.763 171 P CB 0.487 32.234 31.700 0.079 0.000 0.810 172 P HA -0.070 nan 4.420 nan 0.000 0.219 172 P C 0.312 177.887 177.300 0.459 0.000 1.150 172 P CA 1.010 64.244 63.100 0.224 0.000 0.814 172 P CB 0.253 32.081 31.700 0.214 0.000 0.787 173 V N -0.210 119.873 119.914 0.281 0.000 2.547 173 V HA 0.544 4.666 4.120 0.002 0.000 0.299 173 V C 0.265 176.411 176.094 0.087 0.000 1.040 173 V CA -1.223 61.157 62.300 0.133 0.000 0.913 173 V CB 1.457 33.228 31.823 -0.086 0.000 0.992 173 V HN -0.057 nan 8.190 nan 0.000 0.449 174 A N 3.701 126.559 122.820 0.063 0.000 2.805 174 A HA 0.800 5.121 4.320 0.002 0.000 0.301 174 A C 0.360 177.987 177.584 0.071 0.000 1.557 174 A CA 0.638 52.719 52.037 0.074 0.000 1.254 174 A CB -0.681 18.370 19.000 0.086 0.000 1.114 174 A HN 1.756 nan 8.150 nan 0.000 0.553 175 A N 0.000 122.853 122.820 0.055 0.000 2.254 175 A HA 0.000 4.321 4.320 0.002 0.000 0.244 175 A CA 0.000 52.071 52.037 0.056 0.000 0.836 175 A CB 0.000 19.030 19.000 0.050 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486