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 3e9j_1_F DATA FIRST_RESID 14 DATA SEQUENCE AWLLMAFTAL ALELTALWFQ HVMLLKPCVL CIYERVALFG VLGAALIGAI DATA SEQUENCE APKTPLRYVA MVIWLYSAFR GVQLTYEHTM LQLYPSPFAT CDFMVRFPEW DATA SEQUENCE LPLDKWVPQV FVAXXXXXXX XXXXXXXXMP QWLLGIFIAY LIVAVLVVI 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.680 177.584 0.160 0.000 1.274 14 A CA 0.000 52.123 52.037 0.143 0.000 0.836 14 A CB 0.000 19.118 19.000 0.196 0.000 0.831 15 W N 1.181 122.447 121.300 -0.056 0.000 2.270 15 W HA -0.369 4.291 4.660 -0.000 0.000 0.359 15 W C 2.118 178.527 176.519 -0.183 0.000 1.552 15 W CA 3.135 60.426 57.345 -0.090 0.000 1.537 15 W CB -1.061 28.345 29.460 -0.090 0.000 1.016 15 W HN 0.396 nan 8.180 nan 0.000 0.470 16 L N -1.256 119.935 121.223 -0.054 0.000 2.072 16 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 16 L C 2.442 178.894 176.870 -0.697 0.000 1.079 16 L CA 0.852 55.348 54.840 -0.574 0.000 0.752 16 L CB -1.039 40.509 42.059 -0.852 0.000 0.906 16 L HN 0.044 nan 8.230 nan 0.000 0.436 17 L N -0.787 120.226 121.223 -0.351 0.000 2.127 17 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 17 L C 2.514 179.327 176.870 -0.095 0.000 1.089 17 L CA 1.487 56.227 54.840 -0.167 0.000 0.757 17 L CB -0.273 41.756 42.059 -0.050 0.000 0.899 17 L HN 0.356 nan 8.230 nan 0.000 0.434 18 M N -1.381 118.154 119.600 -0.109 0.000 2.357 18 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 18 M C 2.324 178.530 176.300 -0.156 0.000 1.095 18 M CA 1.326 56.538 55.300 -0.146 0.000 1.156 18 M CB -0.190 32.327 32.600 -0.139 0.000 1.365 18 M HN 0.202 nan 8.290 nan 0.000 0.447 19 A N -0.352 122.385 122.820 -0.139 0.000 2.066 19 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 19 A C 1.686 179.367 177.584 0.163 0.000 1.157 19 A CA 1.103 53.099 52.037 -0.070 0.000 0.670 19 A CB -0.607 18.340 19.000 -0.088 0.000 0.804 19 A HN 0.378 nan 8.150 nan 0.000 0.453 20 F N -0.689 119.223 119.950 -0.063 0.000 2.270 20 F HA 0.024 4.551 4.527 -0.000 0.000 0.295 20 F C 2.677 178.442 175.800 -0.058 0.000 1.087 20 F CA 1.355 59.331 58.000 -0.040 0.000 1.365 20 F CB -1.196 37.799 39.000 -0.008 0.000 1.056 20 F HN 0.215 nan 8.300 nan 0.000 0.506 21 T N -0.626 113.989 114.554 0.102 0.000 3.054 21 T HA 0.212 4.562 4.350 -0.000 0.000 0.259 21 T C 2.057 176.675 174.700 -0.137 0.000 1.092 21 T CA 0.881 62.968 62.100 -0.022 0.000 1.121 21 T CB -0.154 68.670 68.868 -0.074 0.000 0.912 21 T HN 0.130 nan 8.240 nan 0.000 0.489 22 A N 1.380 124.096 122.820 -0.174 0.000 1.832 22 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 22 A C 2.193 179.672 177.584 -0.176 0.000 1.200 22 A CA 1.127 53.015 52.037 -0.250 0.000 0.610 22 A CB -1.091 17.726 19.000 -0.306 0.000 0.842 22 A HN 0.496 nan 8.150 nan 0.000 0.444 23 L N -0.488 120.662 121.223 -0.122 0.000 2.034 23 L HA -0.315 4.025 4.340 -0.000 0.000 0.217 23 L C 2.987 179.856 176.870 -0.001 0.000 1.077 23 L CA 1.490 56.289 54.840 -0.068 0.000 0.769 23 L CB -0.459 41.582 42.059 -0.029 0.000 0.890 23 L HN 0.476 nan 8.230 nan 0.000 0.435 24 A N -1.109 121.721 122.820 0.017 0.000 2.125 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 24 A C 2.085 179.709 177.584 0.067 0.000 1.156 24 A CA 1.332 53.403 52.037 0.057 0.000 0.671 24 A CB -0.319 18.707 19.000 0.044 0.000 0.794 24 A HN 0.469 nan 8.150 nan 0.000 0.459 25 L N -2.395 118.844 121.223 0.027 0.000 2.547 25 L HA 0.082 4.422 4.340 -0.000 0.000 0.218 25 L C 2.208 179.139 176.870 0.102 0.000 1.048 25 L CA 0.332 55.203 54.840 0.053 0.000 0.859 25 L CB -0.327 41.724 42.059 -0.012 0.000 1.128 25 L HN 0.288 nan 8.230 nan 0.000 0.483 26 E N 0.870 121.106 120.200 0.059 0.000 2.065 26 E HA -0.264 4.085 4.350 -0.000 0.000 0.201 26 E C 2.138 178.882 176.600 0.240 0.000 1.016 26 E CA 1.628 58.157 56.400 0.214 0.000 0.818 26 E CB -0.113 29.537 29.700 -0.084 0.000 0.749 26 E HN 0.390 nan 8.360 nan 0.000 0.453 27 L N -0.067 121.228 121.223 0.119 0.000 2.127 27 L HA -0.067 4.272 4.340 -0.000 0.000 0.203 27 L C 2.544 179.471 176.870 0.095 0.000 1.080 27 L CA 0.874 55.758 54.840 0.074 0.000 0.768 27 L CB -0.258 41.830 42.059 0.049 0.000 0.924 27 L HN 0.101 nan 8.230 nan 0.000 0.444 28 T N 0.251 114.895 114.554 0.150 0.000 2.760 28 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 28 T C 1.893 176.739 174.700 0.244 0.000 1.047 28 T CA 1.421 63.647 62.100 0.210 0.000 1.139 28 T CB -0.203 68.815 68.868 0.251 0.000 0.855 28 T HN 0.460 nan 8.240 nan 0.000 0.471 29 A N 1.117 124.040 122.820 0.172 0.000 1.824 29 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 29 A C 2.255 179.855 177.584 0.027 0.000 1.209 29 A CA 1.262 53.381 52.037 0.136 0.000 0.614 29 A CB -1.032 18.049 19.000 0.136 0.000 0.852 29 A HN 0.425 nan 8.150 nan 0.000 0.447 30 L N -2.604 118.614 121.223 -0.008 0.000 1.944 30 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 30 L C 2.526 179.241 176.870 -0.259 0.000 1.075 30 L CA 2.082 56.858 54.840 -0.106 0.000 0.767 30 L CB -0.822 41.230 42.059 -0.012 0.000 0.890 30 L HN 0.681 nan 8.230 nan 0.000 0.434 31 W N -0.212 120.859 121.300 -0.382 0.000 2.238 31 W HA -0.368 4.292 4.660 -0.000 0.000 0.346 31 W C 2.268 178.445 176.519 -0.570 0.000 1.418 31 W CA 1.907 58.874 57.345 -0.631 0.000 1.403 31 W CB -0.476 28.113 29.460 -1.452 0.000 1.083 31 W HN 0.088 nan 8.180 nan 0.000 0.474 32 F N -1.767 118.279 119.950 0.160 0.000 2.731 32 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 32 F C 2.124 177.858 175.800 -0.110 0.000 1.106 32 F CA 0.166 58.197 58.000 0.053 0.000 1.329 32 F CB -0.943 38.099 39.000 0.070 0.000 1.100 32 F HN -0.159 nan 8.300 nan 0.000 0.592 33 Q N 0.625 120.315 119.800 -0.184 0.000 2.142 33 Q HA -0.273 4.067 4.340 -0.000 0.000 0.213 33 Q C 1.853 177.759 176.000 -0.156 0.000 1.004 33 Q CA 2.368 58.031 55.803 -0.234 0.000 0.883 33 Q CB -0.303 28.211 28.738 -0.375 0.000 0.939 33 Q HN 0.616 nan 8.270 nan 0.000 0.413 34 H N -2.132 117.023 119.070 0.142 0.000 2.486 34 H HA 0.076 4.632 4.556 -0.000 0.000 0.287 34 H C 2.154 177.569 175.328 0.146 0.000 1.010 34 H CA 0.952 57.074 56.048 0.123 0.000 1.324 34 H CB -0.116 29.707 29.762 0.101 0.000 1.446 34 H HN 0.094 nan 8.280 nan 0.000 0.537 35 V N 1.444 121.512 119.914 0.256 0.000 2.809 35 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 35 V C 1.873 178.072 176.094 0.176 0.000 1.080 35 V CA 1.104 63.553 62.300 0.250 0.000 1.102 35 V CB -0.629 31.408 31.823 0.357 0.000 0.705 35 V HN 0.229 nan 8.190 nan 0.000 0.475 36 M N -0.198 119.498 119.600 0.160 0.000 2.781 36 M HA 0.220 4.700 4.480 -0.000 0.000 0.208 36 M C 0.812 177.172 176.300 0.101 0.000 1.231 36 M CA 0.426 55.796 55.300 0.115 0.000 1.029 36 M CB -0.637 32.032 32.600 0.116 0.000 1.753 36 M HN 0.221 nan 8.290 nan 0.000 0.448 37 L N -1.470 119.818 121.223 0.109 0.000 4.932 37 L HA -0.351 3.989 4.340 -0.000 0.000 0.053 37 L C 0.267 177.200 176.870 0.105 0.000 3.391 37 L CA 1.112 56.011 54.840 0.099 0.000 1.344 37 L CB -0.909 41.195 42.059 0.074 0.000 3.088 37 L HN 0.417 nan 8.230 nan 0.000 0.942 38 L N 0.002 121.280 121.223 0.092 0.000 2.367 38 L HA 0.245 4.584 4.340 -0.000 0.000 0.263 38 L C -0.306 176.628 176.870 0.107 0.000 1.473 38 L CA -0.280 54.621 54.840 0.101 0.000 0.807 38 L CB 0.963 43.080 42.059 0.097 0.000 0.968 38 L HN 0.183 nan 8.230 nan 0.000 0.520 39 K N 2.367 122.828 120.400 0.103 0.000 2.380 39 K HA 0.254 4.574 4.320 -0.000 0.000 0.267 39 K C -2.132 174.565 176.600 0.160 0.000 0.990 39 K CA -1.131 55.223 56.287 0.110 0.000 0.946 39 K CB 0.552 33.107 32.500 0.091 0.000 0.937 39 K HN 0.165 nan 8.250 nan 0.000 0.491 40 P HA 0.189 nan 4.420 nan 0.000 0.286 40 P C -1.019 176.356 177.300 0.124 0.000 1.269 40 P CA -0.570 62.766 63.100 0.394 0.000 0.787 40 P CB 0.315 32.281 31.700 0.443 0.000 0.920 41 C N 0.669 119.851 119.300 -0.197 0.000 3.046 41 C HA 0.465 4.924 4.460 -0.000 0.000 0.388 41 C C 0.801 175.526 174.990 -0.441 0.000 1.041 41 C CA -0.569 58.308 59.018 -0.235 0.000 1.241 41 C CB 0.637 28.323 27.740 -0.089 0.000 1.638 41 C HN 0.350 nan 8.230 nan 0.000 0.539 42 V N 1.864 121.619 119.914 -0.265 0.000 2.911 42 V HA 0.077 4.197 4.120 -0.000 0.000 0.237 42 V C 1.974 178.090 176.094 0.037 0.000 1.156 42 V CA 0.641 62.821 62.300 -0.200 0.000 1.180 42 V CB -0.397 31.355 31.823 -0.117 0.000 0.932 42 V HN 0.859 nan 8.190 nan 0.000 0.483 43 L N 0.158 121.438 121.223 0.095 0.000 2.362 43 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 43 L C 2.460 179.406 176.870 0.126 0.000 1.134 43 L CA 1.082 56.033 54.840 0.185 0.000 0.807 43 L CB -1.218 40.951 42.059 0.183 0.000 0.927 43 L HN 0.347 nan 8.230 nan 0.000 0.447 44 C N 0.598 119.926 119.300 0.046 0.000 2.440 44 C HA -0.206 4.254 4.460 -0.000 0.000 0.282 44 C C 2.697 177.667 174.990 -0.034 0.000 1.223 44 C CA 0.921 59.938 59.018 -0.002 0.000 1.744 44 C CB -1.060 26.663 27.740 -0.028 0.000 2.061 44 C HN 0.647 nan 8.230 nan 0.000 0.456 45 I N -0.602 119.897 120.570 -0.118 0.000 2.151 45 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 45 I C 2.439 178.474 176.117 -0.135 0.000 1.080 45 I CA 2.276 63.465 61.300 -0.185 0.000 1.339 45 I CB -1.261 36.556 38.000 -0.306 0.000 1.039 45 I HN 0.312 nan 8.210 nan 0.000 0.409 46 Y N 1.661 121.910 120.300 -0.084 0.000 2.151 46 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 46 Y C 2.753 178.632 175.900 -0.035 0.000 1.166 46 Y CA 2.152 60.218 58.100 -0.056 0.000 1.163 46 Y CB -0.412 38.003 38.460 -0.075 0.000 0.974 46 Y HN 0.269 nan 8.280 nan 0.000 0.511 47 E N -0.415 119.844 120.200 0.097 0.000 2.107 47 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 47 E C 2.051 178.734 176.600 0.138 0.000 0.982 47 E CA 0.526 56.921 56.400 -0.009 0.000 0.809 47 E CB -0.087 29.511 29.700 -0.169 0.000 0.756 47 E HN 0.417 nan 8.360 nan 0.000 0.459 48 R N 0.205 120.760 120.500 0.092 0.000 2.280 48 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 48 R C 1.733 178.093 176.300 0.101 0.000 1.043 48 R CA 0.368 56.512 56.100 0.074 0.000 1.006 48 R CB 0.221 30.430 30.300 -0.153 0.000 0.885 48 R HN 0.054 nan 8.270 nan 0.000 0.467 49 V N -0.037 119.943 119.914 0.111 0.000 3.471 49 V HA 0.059 4.179 4.120 -0.000 0.000 0.258 49 V C 1.859 178.070 176.094 0.195 0.000 1.192 49 V CA 1.105 63.492 62.300 0.146 0.000 1.116 49 V CB 0.682 32.572 31.823 0.112 0.000 0.792 49 V HN 0.276 nan 8.190 nan 0.000 0.459 50 A N -0.790 122.159 122.820 0.215 0.000 2.169 50 A HA 0.138 4.458 4.320 -0.000 0.000 0.212 50 A C 1.982 179.747 177.584 0.302 0.000 1.153 50 A CA 0.831 53.015 52.037 0.246 0.000 0.756 50 A CB -0.063 19.072 19.000 0.225 0.000 0.813 50 A HN 0.461 nan 8.150 nan 0.000 0.471 51 L N -2.232 119.201 121.223 0.350 0.000 2.121 51 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 51 L C 1.738 178.742 176.870 0.223 0.000 1.132 51 L CA 0.762 55.770 54.840 0.280 0.000 0.782 51 L CB -0.514 41.805 42.059 0.433 0.000 0.940 51 L HN 0.341 nan 8.230 nan 0.000 0.458 52 F N 0.270 120.236 119.950 0.027 0.000 2.722 52 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 52 F C 1.931 177.735 175.800 0.007 0.000 1.175 52 F CA 0.613 58.611 58.000 -0.002 0.000 1.462 52 F CB -0.837 38.165 39.000 0.004 0.000 1.111 52 F HN 0.060 nan 8.300 nan 0.000 0.592 53 G N -1.545 107.373 108.800 0.198 0.000 3.159 53 G HA2 0.268 4.228 3.960 -0.000 0.000 0.232 53 G HA3 0.268 4.228 3.960 -0.000 0.000 0.232 53 G C 1.094 176.048 174.900 0.090 0.000 1.116 53 G CA 0.395 45.574 45.100 0.131 0.000 0.767 53 G HN 0.242 nan 8.290 nan 0.000 0.547 54 V N -0.159 119.782 119.914 0.047 0.000 3.159 54 V HA 0.193 4.312 4.120 -0.000 0.000 0.234 54 V C 2.339 178.358 176.094 -0.124 0.000 1.313 54 V CA 0.262 62.553 62.300 -0.016 0.000 1.271 54 V CB -0.033 31.778 31.823 -0.020 0.000 1.053 54 V HN 0.227 nan 8.190 nan 0.000 0.476 55 L N 0.765 121.880 121.223 -0.179 0.000 2.049 55 L HA 0.152 4.492 4.340 -0.000 0.000 0.203 55 L C 2.576 179.303 176.870 -0.237 0.000 1.074 55 L CA 1.864 56.544 54.840 -0.267 0.000 0.749 55 L CB -1.300 40.550 42.059 -0.349 0.000 0.907 55 L HN 0.456 nan 8.230 nan 0.000 0.439 56 G N -0.064 108.599 108.800 -0.228 0.000 2.498 56 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.219 56 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.219 56 G C 0.997 175.828 174.900 -0.115 0.000 1.119 56 G CA 0.723 45.709 45.100 -0.189 0.000 0.766 56 G HN 0.459 nan 8.290 nan 0.000 0.552 57 A N -0.816 121.963 122.820 -0.068 0.000 2.855 57 A HA 0.809 5.129 4.320 -0.000 0.000 0.301 57 A C 1.144 178.742 177.584 0.024 0.000 1.076 57 A CA 0.802 52.829 52.037 -0.017 0.000 1.004 57 A CB 0.250 19.265 19.000 0.025 0.000 1.152 57 A HN 0.577 nan 8.150 nan 0.000 0.531 58 A N -0.874 121.944 122.820 -0.003 0.000 1.878 58 A HA 0.342 4.662 4.320 -0.000 0.000 0.201 58 A C 1.568 179.219 177.584 0.111 0.000 1.684 58 A CA 0.544 52.678 52.037 0.161 0.000 1.113 58 A CB -0.355 18.691 19.000 0.078 0.000 1.131 58 A HN 0.346 nan 8.150 nan 0.000 0.472 59 L N 0.268 121.412 121.223 -0.132 0.000 1.989 59 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 59 L C 1.389 178.044 176.870 -0.359 0.000 1.071 59 L CA 1.479 56.054 54.840 -0.442 0.000 0.749 59 L CB -0.586 41.028 42.059 -0.741 0.000 0.890 59 L HN 0.305 nan 8.230 nan 0.000 0.431 60 I N 0.043 120.469 120.570 -0.240 0.000 3.838 60 I HA 0.055 4.225 4.170 -0.000 0.000 0.320 60 I C 1.648 177.774 176.117 0.014 0.000 1.429 60 I CA 0.025 61.282 61.300 -0.070 0.000 1.223 60 I CB -0.380 37.566 38.000 -0.090 0.000 1.147 60 I HN 0.164 nan 8.210 nan 0.000 0.410 61 G N 0.861 109.689 108.800 0.047 0.000 2.724 61 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 61 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 61 G C 1.174 176.088 174.900 0.024 0.000 1.251 61 G CA 1.059 46.201 45.100 0.070 0.000 0.867 61 G HN 0.429 nan 8.290 nan 0.000 0.590 62 A N -1.075 121.748 122.820 0.005 0.000 1.999 62 A HA 0.394 4.714 4.320 -0.000 0.000 0.190 62 A C 1.910 179.460 177.584 -0.057 0.000 1.737 62 A CA 0.223 52.204 52.037 -0.094 0.000 1.257 62 A CB -0.063 18.800 19.000 -0.228 0.000 1.401 62 A HN 0.148 nan 8.150 nan 0.000 0.430 63 I N 0.810 121.385 120.570 0.007 0.000 2.248 63 I HA 0.022 4.192 4.170 -0.000 0.000 0.248 63 I C 1.577 177.834 176.117 0.233 0.000 1.107 63 I CA 1.465 62.825 61.300 0.099 0.000 1.373 63 I CB -0.680 37.438 38.000 0.197 0.000 1.055 63 I HN 0.678 nan 8.210 nan 0.000 0.418 64 A N -0.436 122.608 122.820 0.373 0.000 6.890 64 A HA -0.220 4.100 4.320 -0.000 0.000 0.242 64 A C -1.400 176.439 177.584 0.426 0.000 2.184 64 A CA 0.393 52.638 52.037 0.347 0.000 0.705 64 A CB -2.222 16.844 19.000 0.110 0.000 0.983 64 A HN 0.233 nan 8.150 nan 0.000 0.384 65 P HA -0.032 nan 4.420 nan 0.000 0.219 65 P C 0.289 177.527 177.300 -0.102 0.000 1.146 65 P CA 1.847 65.000 63.100 0.087 0.000 0.808 65 P CB 0.040 31.803 31.700 0.105 0.000 0.779 66 K N -1.266 119.102 120.400 -0.053 0.000 2.316 66 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 66 K C 0.424 176.976 176.600 -0.080 0.000 0.934 66 K CA -0.266 55.968 56.287 -0.088 0.000 0.802 66 K CB 1.470 33.935 32.500 -0.059 0.000 1.171 66 K HN -0.163 nan 8.250 nan 0.000 0.426 67 T N -2.397 112.096 114.554 -0.101 0.000 3.223 67 T HA 0.180 4.530 4.350 -0.000 0.000 0.259 67 T C -1.647 173.012 174.700 -0.069 0.000 1.015 67 T CA -0.598 61.449 62.100 -0.088 0.000 0.908 67 T CB -0.174 68.626 68.868 -0.113 0.000 1.054 67 T HN 0.357 nan 8.240 nan 0.000 0.567 68 P HA 0.407 nan 4.420 nan 0.000 0.275 68 P C -0.015 177.263 177.300 -0.037 0.000 1.310 68 P CA -0.136 62.939 63.100 -0.040 0.000 0.904 68 P CB 0.298 31.981 31.700 -0.028 0.000 1.381 69 L N 0.378 121.543 121.223 -0.097 0.000 2.551 69 L HA 0.401 4.741 4.340 -0.000 0.000 0.248 69 L C 0.430 177.084 176.870 -0.360 0.000 1.509 69 L CA -0.282 54.426 54.840 -0.220 0.000 0.842 69 L CB 0.383 42.293 42.059 -0.248 0.000 1.087 69 L HN -0.327 nan 8.230 nan 0.000 0.512 70 R N 0.386 120.754 120.500 -0.220 0.000 2.568 70 R HA 0.107 4.447 4.340 -0.000 0.000 0.288 70 R C 0.273 176.445 176.300 -0.215 0.000 1.077 70 R CA 0.196 56.164 56.100 -0.221 0.000 1.102 70 R CB -0.021 30.180 30.300 -0.165 0.000 1.278 70 R HN 0.661 nan 8.270 nan 0.000 0.560 71 Y N -4.202 116.023 120.300 -0.125 0.000 2.462 71 Y HA 0.247 4.797 4.550 -0.000 0.000 0.253 71 Y C 1.391 177.232 175.900 -0.100 0.000 1.095 71 Y CA -0.430 57.596 58.100 -0.123 0.000 1.283 71 Y CB -0.145 38.263 38.460 -0.087 0.000 1.138 71 Y HN -0.229 nan 8.280 nan 0.000 0.522 72 V N 1.107 120.805 119.914 -0.359 0.000 2.548 72 V HA -0.162 3.957 4.120 -0.000 0.000 0.249 72 V C 2.707 178.765 176.094 -0.060 0.000 1.055 72 V CA 1.730 63.944 62.300 -0.144 0.000 1.065 72 V CB -1.038 30.653 31.823 -0.221 0.000 0.681 72 V HN 0.578 nan 8.190 nan 0.000 0.462 73 A N -0.463 122.282 122.820 -0.126 0.000 1.873 73 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 73 A C 2.240 179.734 177.584 -0.150 0.000 1.186 73 A CA 1.985 53.976 52.037 -0.077 0.000 0.616 73 A CB -0.540 18.293 19.000 -0.278 0.000 0.823 73 A HN 0.455 nan 8.150 nan 0.000 0.442 74 M N -0.176 119.253 119.600 -0.286 0.000 2.331 74 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 74 M C 1.384 177.691 176.300 0.012 0.000 1.072 74 M CA 1.505 56.718 55.300 -0.144 0.000 1.065 74 M CB -0.094 32.444 32.600 -0.103 0.000 1.392 74 M HN 0.268 nan 8.290 nan 0.000 0.427 75 V N -1.203 118.720 119.914 0.015 0.000 3.125 75 V HA -0.072 4.048 4.120 -0.000 0.000 0.249 75 V C 1.883 177.971 176.094 -0.011 0.000 1.113 75 V CA 0.782 63.059 62.300 -0.038 0.000 1.106 75 V CB -0.233 31.570 31.823 -0.032 0.000 0.768 75 V HN 0.424 nan 8.190 nan 0.000 0.468 76 I N -0.998 119.646 120.570 0.122 0.000 2.500 76 I HA -0.130 4.040 4.170 -0.000 0.000 0.252 76 I C 1.905 178.195 176.117 0.289 0.000 1.142 76 I CA 1.318 62.737 61.300 0.199 0.000 1.451 76 I CB -0.090 38.046 38.000 0.227 0.000 1.093 76 I HN 0.391 nan 8.210 nan 0.000 0.430 77 W N 0.476 121.781 121.300 0.009 0.000 3.077 77 W HA 0.080 4.740 4.660 -0.000 0.000 0.245 77 W C 1.891 178.436 176.519 0.043 0.000 1.316 77 W CA 0.260 57.629 57.345 0.040 0.000 1.537 77 W CB -0.742 28.738 29.460 0.033 0.000 1.131 77 W HN 0.097 nan 8.180 nan 0.000 0.695 78 L N -1.670 119.640 121.223 0.145 0.000 2.115 78 L HA -0.019 4.320 4.340 -0.000 0.000 0.200 78 L C 0.776 177.633 176.870 -0.021 0.000 1.094 78 L CA 0.829 55.637 54.840 -0.053 0.000 0.769 78 L CB -0.647 41.191 42.059 -0.369 0.000 0.931 78 L HN -0.177 nan 8.230 nan 0.000 0.455 79 Y N 0.589 120.885 120.300 -0.006 0.000 2.851 79 Y HA 0.054 4.604 4.550 -0.000 0.000 0.369 79 Y C 1.111 177.090 175.900 0.133 0.000 1.226 79 Y CA -0.864 57.256 58.100 0.033 0.000 1.949 79 Y CB -0.238 38.224 38.460 0.002 0.000 2.059 79 Y HN 0.234 nan 8.280 nan 0.000 0.420 80 S N 0.118 116.009 115.700 0.318 0.000 4.150 80 S HA 0.393 4.862 4.470 -0.000 0.000 0.193 80 S C 1.692 176.450 174.600 0.264 0.000 1.010 80 S CA 0.058 58.391 58.200 0.222 0.000 1.650 80 S CB -0.214 63.046 63.200 0.100 0.000 0.823 80 S HN 0.295 nan 8.310 nan 0.000 0.794 81 A N 0.220 123.176 122.820 0.227 0.000 2.259 81 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 81 A C 1.557 179.298 177.584 0.263 0.000 1.178 81 A CA 0.435 52.644 52.037 0.287 0.000 0.734 81 A CB -1.426 17.736 19.000 0.271 0.000 0.774 81 A HN 0.610 nan 8.150 nan 0.000 0.481 82 F N 0.719 120.763 119.950 0.156 0.000 2.027 82 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 82 F C 2.518 178.392 175.800 0.123 0.000 1.129 82 F CA 2.485 60.575 58.000 0.149 0.000 1.195 82 F CB -0.101 39.027 39.000 0.213 0.000 0.960 82 F HN 0.219 nan 8.300 nan 0.000 0.485 83 R N -0.328 120.383 120.500 0.352 0.000 2.061 83 R HA -0.092 4.247 4.340 -0.000 0.000 0.230 83 R C 2.554 178.905 176.300 0.085 0.000 1.140 83 R CA 1.187 57.398 56.100 0.185 0.000 0.940 83 R CB -1.482 28.929 30.300 0.185 0.000 0.839 83 R HN 0.483 nan 8.270 nan 0.000 0.429 84 G N 0.962 109.844 108.800 0.137 0.000 2.606 84 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.223 84 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.223 84 G C 1.413 176.289 174.900 -0.040 0.000 1.106 84 G CA 1.267 46.409 45.100 0.070 0.000 0.745 84 G HN 0.140 nan 8.290 nan 0.000 0.597 85 V N 1.359 121.320 119.914 0.077 0.000 2.221 85 V HA -0.210 3.910 4.120 -0.000 0.000 0.240 85 V C 2.977 179.081 176.094 0.017 0.000 1.041 85 V CA 2.554 64.874 62.300 0.033 0.000 0.991 85 V CB -0.782 31.012 31.823 -0.049 0.000 0.634 85 V HN 0.608 nan 8.190 nan 0.000 0.450 86 Q N 0.383 120.196 119.800 0.022 0.000 2.226 86 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 86 Q C 1.880 177.926 176.000 0.077 0.000 0.975 86 Q CA 1.636 57.542 55.803 0.171 0.000 0.866 86 Q CB -0.774 28.053 28.738 0.147 0.000 0.915 86 Q HN 0.528 nan 8.270 nan 0.000 0.440 87 L N 0.918 122.123 121.223 -0.029 0.000 1.970 87 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 87 L C 2.507 179.314 176.870 -0.105 0.000 1.071 87 L CA 2.181 56.966 54.840 -0.092 0.000 0.751 87 L CB -1.406 40.572 42.059 -0.136 0.000 0.889 87 L HN 0.551 nan 8.230 nan 0.000 0.432 88 T N -3.486 110.941 114.554 -0.212 0.000 2.951 88 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 88 T C 1.750 176.443 174.700 -0.010 0.000 1.073 88 T CA 0.941 62.908 62.100 -0.223 0.000 1.134 88 T CB -0.697 67.956 68.868 -0.359 0.000 0.884 88 T HN 0.429 nan 8.240 nan 0.000 0.479 89 Y N 2.008 122.260 120.300 -0.079 0.000 2.114 89 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 89 Y C 2.386 178.283 175.900 -0.005 0.000 1.143 89 Y CA 1.608 59.687 58.100 -0.036 0.000 1.135 89 Y CB -0.204 38.227 38.460 -0.049 0.000 0.980 89 Y HN 0.217 nan 8.280 nan 0.000 0.499 90 E N -0.443 119.606 120.200 -0.251 0.000 2.005 90 E HA -0.344 4.006 4.350 -0.000 0.000 0.198 90 E C 2.034 178.556 176.600 -0.129 0.000 1.010 90 E CA 1.530 57.758 56.400 -0.287 0.000 0.825 90 E CB -0.605 29.006 29.700 -0.148 0.000 0.769 90 E HN 0.722 nan 8.360 nan 0.000 0.456 91 H N -0.199 118.780 119.070 -0.152 0.000 2.322 91 H HA -0.286 4.270 4.556 -0.000 0.000 0.282 91 H C 2.248 177.516 175.328 -0.101 0.000 1.130 91 H CA 2.639 58.620 56.048 -0.113 0.000 1.160 91 H CB -0.371 29.332 29.762 -0.098 0.000 1.352 91 H HN 0.137 nan 8.280 nan 0.000 0.469 92 T N -0.654 114.013 114.554 0.187 0.000 2.770 92 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 92 T C 2.187 176.871 174.700 -0.028 0.000 1.039 92 T CA 1.458 63.629 62.100 0.118 0.000 1.142 92 T CB -0.202 68.728 68.868 0.102 0.000 0.868 92 T HN 0.299 nan 8.240 nan 0.000 0.435 93 M N 0.887 120.421 119.600 -0.111 0.000 2.116 93 M HA -0.104 4.376 4.480 -0.000 0.000 0.255 93 M C 2.205 178.478 176.300 -0.045 0.000 1.075 93 M CA 1.628 56.848 55.300 -0.133 0.000 1.087 93 M CB -1.051 31.378 32.600 -0.286 0.000 1.340 93 M HN 0.368 nan 8.290 nan 0.000 0.402 94 L N -1.292 119.882 121.223 -0.080 0.000 2.395 94 L HA -0.158 4.181 4.340 -0.000 0.000 0.218 94 L C 2.366 179.193 176.870 -0.072 0.000 1.130 94 L CA 0.449 55.245 54.840 -0.073 0.000 0.826 94 L CB -0.676 41.316 42.059 -0.111 0.000 0.941 94 L HN 0.265 nan 8.230 nan 0.000 0.451 95 Q N 0.788 120.541 119.800 -0.078 0.000 2.050 95 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 95 Q C 2.062 178.042 176.000 -0.033 0.000 0.980 95 Q CA 1.852 57.610 55.803 -0.076 0.000 0.840 95 Q CB 0.013 28.706 28.738 -0.075 0.000 0.898 95 Q HN 0.458 nan 8.270 nan 0.000 0.424 96 L N -2.078 119.162 121.223 0.027 0.000 2.609 96 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 96 L C -0.265 176.656 176.870 0.086 0.000 1.087 96 L CA -0.049 54.831 54.840 0.067 0.000 0.874 96 L CB 0.627 42.768 42.059 0.137 0.000 1.114 96 L HN 0.115 nan 8.230 nan 0.000 0.488 97 Y N 0.856 121.112 120.300 -0.073 0.000 2.919 97 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 97 Y C -2.119 173.726 175.900 -0.093 0.000 1.045 97 Y CA -2.339 55.718 58.100 -0.072 0.000 1.218 97 Y CB 0.660 39.085 38.460 -0.058 0.000 1.137 97 Y HN 0.008 nan 8.280 nan 0.000 0.577 98 P HA 0.350 nan 4.420 nan 0.000 0.293 98 P C -0.657 176.534 177.300 -0.182 0.000 1.298 98 P CA -0.379 62.640 63.100 -0.135 0.000 0.757 98 P CB 0.996 32.599 31.700 -0.163 0.000 1.262 99 S N -1.359 114.170 115.700 -0.284 0.000 2.537 99 S HA 0.403 4.872 4.470 -0.000 0.000 0.270 99 S C -2.062 172.174 174.600 -0.607 0.000 1.142 99 S CA -0.574 57.280 58.200 -0.576 0.000 0.870 99 S CB 1.038 63.864 63.200 -0.623 0.000 1.112 99 S HN 0.287 nan 8.310 nan 0.000 0.466 100 P HA 0.045 nan 4.420 nan 0.000 0.215 100 P C 0.944 178.008 177.300 -0.394 0.000 1.157 100 P CA 1.037 63.841 63.100 -0.493 0.000 0.859 100 P CB -0.097 31.390 31.700 -0.354 0.000 0.786 101 F N -1.114 118.819 119.950 -0.028 0.000 2.771 101 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 101 F C 1.336 177.115 175.800 -0.034 0.000 1.177 101 F CA -0.465 57.519 58.000 -0.027 0.000 1.450 101 F CB -1.577 37.409 39.000 -0.023 0.000 1.114 101 F HN -0.115 nan 8.300 nan 0.000 0.587 102 A N 0.614 123.449 122.820 0.025 0.000 2.829 102 A HA 0.804 5.123 4.320 -0.000 0.000 0.248 102 A C 0.747 178.321 177.584 -0.016 0.000 1.654 102 A CA 0.423 52.474 52.037 0.024 0.000 0.860 102 A CB -0.160 18.829 19.000 -0.020 0.000 1.696 102 A HN 0.346 nan 8.150 nan 0.000 0.576 103 T N -4.417 110.118 114.554 -0.033 0.000 2.598 103 T HA 0.545 4.894 4.350 -0.000 0.000 0.289 103 T C -0.838 173.836 174.700 -0.044 0.000 1.056 103 T CA -0.106 61.974 62.100 -0.034 0.000 1.088 103 T CB 0.833 69.690 68.868 -0.019 0.000 1.519 103 T HN 2.359 nan 8.240 nan 0.000 0.488 104 C N 0.719 120.002 119.300 -0.029 0.000 3.097 104 C HA 0.796 5.256 4.460 -0.000 0.000 0.422 104 C C -1.445 173.550 174.990 0.009 0.000 0.999 104 C CA -0.822 58.182 59.018 -0.024 0.000 1.235 104 C CB -0.284 27.436 27.740 -0.033 0.000 1.615 104 C HN 1.108 nan 8.230 nan 0.000 0.553 105 D N 0.831 121.245 120.400 0.023 0.000 2.784 105 D HA 0.749 5.389 4.640 -0.000 0.000 0.256 105 D C -1.007 175.380 176.300 0.144 0.000 1.129 105 D CA -0.470 53.566 54.000 0.060 0.000 1.102 105 D CB 0.761 41.580 40.800 0.032 0.000 1.330 105 D HN 0.568 nan 8.370 nan 0.000 0.626 106 F N 0.332 120.266 119.950 -0.027 0.000 2.632 106 F HA 0.362 4.888 4.527 -0.000 0.000 0.378 106 F C -1.630 174.129 175.800 -0.068 0.000 1.478 106 F CA -0.222 57.754 58.000 -0.040 0.000 1.089 106 F CB 0.390 39.368 39.000 -0.037 0.000 1.917 106 F HN -0.007 nan 8.300 nan 0.000 0.538 107 M N 1.675 121.245 119.600 -0.050 0.000 2.470 107 M HA 0.349 4.829 4.480 -0.000 0.000 0.285 107 M C -0.256 175.903 176.300 -0.236 0.000 1.213 107 M CA -0.726 54.520 55.300 -0.090 0.000 0.901 107 M CB 2.298 34.885 32.600 -0.023 0.000 1.718 107 M HN -0.175 nan 8.290 nan 0.000 0.469 108 V N 2.974 122.691 119.914 -0.329 0.000 3.552 108 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 108 V C 0.369 176.190 176.094 -0.456 0.000 1.193 108 V CA 0.584 62.592 62.300 -0.486 0.000 1.314 108 V CB -0.194 31.348 31.823 -0.468 0.000 1.053 108 V HN 1.001 nan 8.190 nan 0.000 0.507 109 R N 0.628 120.655 120.500 -0.787 0.000 3.466 109 R HA 0.442 4.781 4.340 -0.000 0.000 0.262 109 R C -2.259 173.425 176.300 -1.027 0.000 0.997 109 R CA -0.798 54.939 56.100 -0.606 0.000 0.978 109 R CB 0.357 30.524 30.300 -0.221 0.000 1.256 109 R HN 0.362 nan 8.270 nan 0.000 0.536 110 F N 1.531 121.507 119.950 0.044 0.000 2.831 110 F HA 0.377 4.903 4.527 -0.000 0.000 0.346 110 F C -1.741 174.141 175.800 0.137 0.000 1.224 110 F CA -1.735 56.314 58.000 0.082 0.000 1.048 110 F CB 2.365 41.411 39.000 0.077 0.000 1.339 110 F HN 0.416 nan 8.300 nan 0.000 0.514 111 P HA -0.017 nan 4.420 nan 0.000 0.258 111 P C -0.086 177.362 177.300 0.246 0.000 1.319 111 P CA 0.759 63.988 63.100 0.215 0.000 0.785 111 P CB 0.030 31.815 31.700 0.142 0.000 1.252 112 E N -3.893 116.506 120.200 0.332 0.000 2.866 112 E HA 0.125 4.475 4.350 -0.000 0.000 0.149 112 E C -1.048 175.802 176.600 0.417 0.000 0.884 112 E CA -0.705 55.866 56.400 0.285 0.000 1.393 112 E CB -0.965 28.836 29.700 0.168 0.000 0.986 112 E HN -0.177 nan 8.360 nan 0.000 0.440 113 W N 1.443 122.823 121.300 0.133 0.000 3.794 113 W HA -0.158 4.502 4.660 -0.000 0.000 0.441 113 W C -0.507 176.019 176.519 0.012 0.000 1.789 113 W CA -0.365 57.038 57.345 0.098 0.000 0.611 113 W CB -1.157 28.341 29.460 0.064 0.000 2.886 113 W HN 0.411 nan 8.180 nan 0.000 0.701 114 L N 4.288 125.548 121.223 0.061 0.000 2.960 114 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 114 L C -1.148 175.173 176.870 -0.914 0.000 1.327 114 L CA -1.206 53.456 54.840 -0.297 0.000 0.860 114 L CB 0.480 42.400 42.059 -0.232 0.000 1.239 114 L HN -0.080 nan 8.230 nan 0.000 0.551 115 P HA -0.055 nan 4.420 nan 0.000 0.215 115 P C 1.712 179.015 177.300 0.005 0.000 1.160 115 P CA 0.754 63.747 63.100 -0.180 0.000 0.869 115 P CB 0.243 31.957 31.700 0.025 0.000 0.782 116 L N -0.242 121.009 121.223 0.046 0.000 2.357 116 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 116 L C 1.393 178.310 176.870 0.078 0.000 1.123 116 L CA 1.721 56.660 54.840 0.165 0.000 0.782 116 L CB -2.257 39.839 42.059 0.062 0.000 0.910 116 L HN -0.075 nan 8.230 nan 0.000 0.442 117 D N -0.025 120.284 120.400 -0.152 0.000 2.350 117 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 117 D C 1.642 177.975 176.300 0.054 0.000 0.968 117 D CA 1.010 54.951 54.000 -0.098 0.000 0.894 117 D CB 0.022 40.657 40.800 -0.275 0.000 0.909 117 D HN 0.366 nan 8.370 nan 0.000 0.520 118 K N -1.410 118.990 120.400 0.001 0.000 2.536 118 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 118 K C -0.253 175.945 176.600 -0.669 0.000 1.063 118 K CA -0.270 55.835 56.287 -0.303 0.000 1.063 118 K CB 0.575 32.850 32.500 -0.375 0.000 0.843 118 K HN 0.140 nan 8.250 nan 0.000 0.521 119 W N -0.383 120.949 121.300 0.054 0.000 2.846 119 W HA 0.185 4.845 4.660 -0.000 0.000 0.391 119 W C 0.715 177.257 176.519 0.039 0.000 1.011 119 W CA -0.453 56.902 57.345 0.018 0.000 1.832 119 W CB 0.741 30.203 29.460 0.004 0.000 1.151 119 W HN -0.192 nan 8.180 nan 0.000 0.582 120 V N 0.007 120.024 119.914 0.172 0.000 3.889 120 V HA 0.086 4.206 4.120 -0.000 0.000 0.184 120 V C -1.135 175.066 176.094 0.178 0.000 1.311 120 V CA 0.031 62.477 62.300 0.244 0.000 1.277 120 V CB -0.674 31.281 31.823 0.219 0.000 1.364 120 V HN -0.351 nan 8.190 nan 0.000 0.567 121 P HA -0.118 nan 4.420 nan 0.000 0.225 121 P C 1.278 178.543 177.300 -0.057 0.000 1.156 121 P CA 1.407 64.495 63.100 -0.021 0.000 0.787 121 P CB 0.379 32.013 31.700 -0.109 0.000 0.802 122 Q N -0.380 119.370 119.800 -0.084 0.000 2.297 122 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 122 Q C 1.999 177.961 176.000 -0.064 0.000 0.931 122 Q CA 0.484 56.221 55.803 -0.110 0.000 0.885 122 Q CB 0.049 28.664 28.738 -0.205 0.000 0.991 122 Q HN -0.016 nan 8.270 nan 0.000 0.498 123 V N 0.278 120.161 119.914 -0.053 0.000 2.255 123 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 123 V C 0.784 176.778 176.094 -0.168 0.000 1.038 123 V CA 1.340 63.581 62.300 -0.098 0.000 1.008 123 V CB -0.272 31.501 31.823 -0.084 0.000 0.645 123 V HN 0.248 nan 8.190 nan 0.000 0.449 124 F N -0.009 119.951 119.950 0.016 0.000 2.659 124 F HA 0.231 4.757 4.527 -0.000 0.000 0.360 124 F C 0.926 176.748 175.800 0.038 0.000 1.218 124 F CA 0.080 58.086 58.000 0.011 0.000 1.317 124 F CB 0.222 39.218 39.000 -0.006 0.000 1.697 124 F HN -0.131 nan 8.300 nan 0.000 0.637 125 V N 0.443 120.456 119.914 0.165 0.000 3.645 125 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 125 V C 0.992 177.296 176.094 0.350 0.000 1.356 125 V CA 0.496 62.922 62.300 0.210 0.000 1.051 125 V CB -0.023 31.853 31.823 0.089 0.000 0.828 125 V HN 0.475 nan 8.190 nan 0.000 0.441 143 P HA -0.130 nan 4.420 nan 0.000 0.216 143 P C 0.847 178.079 177.300 -0.114 0.000 1.150 143 P CA 1.728 64.811 63.100 -0.027 0.000 0.837 143 P CB -0.297 31.453 31.700 0.083 0.000 0.786 144 Q N -0.363 119.263 119.800 -0.289 0.000 2.191 144 Q HA -0.250 4.090 4.340 -0.000 0.000 0.219 144 Q C 2.172 177.977 176.000 -0.325 0.000 1.044 144 Q CA 2.665 58.182 55.803 -0.475 0.000 0.933 144 Q CB -1.472 26.658 28.738 -1.013 0.000 1.049 144 Q HN 0.438 nan 8.270 nan 0.000 0.424 145 W N 0.512 121.846 121.300 0.056 0.000 2.441 145 W HA 0.061 4.720 4.660 -0.000 0.000 0.302 145 W C 2.092 178.669 176.519 0.098 0.000 1.191 145 W CA -0.098 57.283 57.345 0.060 0.000 1.327 145 W CB -0.485 29.013 29.460 0.063 0.000 1.128 145 W HN 0.027 nan 8.180 nan 0.000 0.522 146 L N 0.793 122.210 121.223 0.322 0.000 1.971 146 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 146 L C 2.473 179.546 176.870 0.339 0.000 1.072 146 L CA 1.665 56.726 54.840 0.369 0.000 0.758 146 L CB -1.545 40.647 42.059 0.221 0.000 0.889 146 L HN 0.067 nan 8.230 nan 0.000 0.433 147 L N -0.401 120.903 121.223 0.136 0.000 2.034 147 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 147 L C 2.575 179.531 176.870 0.143 0.000 1.077 147 L CA 1.786 56.687 54.840 0.101 0.000 0.769 147 L CB -1.616 40.474 42.059 0.052 0.000 0.890 147 L HN 0.382 nan 8.230 nan 0.000 0.435 148 G N 0.892 109.768 108.800 0.127 0.000 2.411 148 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.213 148 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.213 148 G C 1.611 176.550 174.900 0.066 0.000 1.166 148 G CA 0.592 45.743 45.100 0.086 0.000 0.802 148 G HN 0.519 nan 8.290 nan 0.000 0.533 149 I N -2.926 117.698 120.570 0.090 0.000 2.394 149 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 149 I C 2.307 178.430 176.117 0.010 0.000 1.136 149 I CA 1.018 62.281 61.300 -0.062 0.000 1.425 149 I CB -0.481 37.524 38.000 0.009 0.000 1.079 149 I HN 0.004 nan 8.210 nan 0.000 0.425 150 F N 2.162 122.170 119.950 0.096 0.000 2.234 150 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 150 F C 2.364 178.200 175.800 0.060 0.000 1.087 150 F CA 2.033 60.098 58.000 0.108 0.000 1.340 150 F CB -0.194 38.853 39.000 0.078 0.000 1.031 150 F HN 0.181 nan 8.300 nan 0.000 0.500 151 I N -2.685 117.994 120.570 0.180 0.000 2.852 151 I HA 0.158 4.328 4.170 -0.000 0.000 0.264 151 I C 2.163 178.293 176.117 0.023 0.000 1.179 151 I CA 1.147 62.493 61.300 0.077 0.000 1.480 151 I CB -0.603 37.413 38.000 0.026 0.000 1.111 151 I HN -0.075 nan 8.210 nan 0.000 0.441 152 A N 0.808 123.604 122.820 -0.040 0.000 1.929 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 152 A C 1.868 179.362 177.584 -0.151 0.000 1.176 152 A CA 1.037 52.990 52.037 -0.139 0.000 0.628 152 A CB -1.229 17.614 19.000 -0.262 0.000 0.816 152 A HN 0.620 nan 8.150 nan 0.000 0.444 153 Y N -0.469 119.808 120.300 -0.038 0.000 2.488 153 Y HA 0.172 4.722 4.550 -0.000 0.000 0.319 153 Y C 1.680 177.543 175.900 -0.061 0.000 1.212 153 Y CA -0.120 57.931 58.100 -0.081 0.000 1.273 153 Y CB 0.075 38.428 38.460 -0.178 0.000 1.074 153 Y HN 0.299 nan 8.280 nan 0.000 0.503 154 L N -0.344 120.943 121.223 0.106 0.000 2.488 154 L HA -0.001 4.339 4.340 -0.000 0.000 0.186 154 L C 2.146 179.088 176.870 0.119 0.000 1.124 154 L CA 0.725 55.631 54.840 0.110 0.000 0.838 154 L CB -0.271 41.849 42.059 0.103 0.000 1.107 154 L HN 0.258 nan 8.230 nan 0.000 0.494 155 I N -1.803 118.816 120.570 0.081 0.000 2.208 155 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 155 I C 2.272 178.444 176.117 0.091 0.000 1.097 155 I CA 1.282 62.627 61.300 0.075 0.000 1.363 155 I CB -0.888 37.136 38.000 0.039 0.000 1.051 155 I HN 0.012 nan 8.210 nan 0.000 0.413 156 V N 1.917 121.883 119.914 0.088 0.000 2.343 156 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 156 V C 3.049 179.247 176.094 0.174 0.000 1.051 156 V CA 2.101 64.465 62.300 0.107 0.000 1.036 156 V CB -1.045 30.834 31.823 0.093 0.000 0.654 156 V HN 0.628 nan 8.190 nan 0.000 0.451 157 A N -0.863 122.089 122.820 0.219 0.000 2.066 157 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 157 A C 2.315 180.144 177.584 0.409 0.000 1.157 157 A CA 1.628 53.902 52.037 0.396 0.000 0.670 157 A CB -0.318 18.832 19.000 0.250 0.000 0.804 157 A HN 0.338 nan 8.150 nan 0.000 0.453 158 V N -0.307 119.758 119.914 0.251 0.000 2.300 158 V HA -0.137 3.983 4.120 -0.000 0.000 0.241 158 V C 2.496 178.665 176.094 0.126 0.000 1.034 158 V CA 1.565 63.981 62.300 0.193 0.000 1.021 158 V CB -0.697 31.217 31.823 0.152 0.000 0.662 158 V HN 0.555 nan 8.190 nan 0.000 0.458 159 L N 0.027 121.312 121.223 0.103 0.000 1.971 159 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 159 L C 2.372 179.275 176.870 0.055 0.000 1.072 159 L CA 1.598 56.479 54.840 0.068 0.000 0.758 159 L CB -0.736 41.358 42.059 0.059 0.000 0.889 159 L HN 0.205 nan 8.230 nan 0.000 0.433 160 V N -1.297 118.656 119.914 0.066 0.000 2.809 160 V HA -0.146 3.973 4.120 -0.000 0.000 0.256 160 V C 1.995 178.098 176.094 0.016 0.000 1.080 160 V CA 1.018 63.344 62.300 0.044 0.000 1.102 160 V CB 0.128 31.986 31.823 0.059 0.000 0.705 160 V HN 0.253 nan 8.190 nan 0.000 0.475 161 V N -0.027 119.893 119.914 0.009 0.000 3.085 161 V HA 0.235 4.354 4.120 -0.000 0.000 0.245 161 V C 1.057 177.126 176.094 -0.041 0.000 1.114 161 V CA 0.539 62.803 62.300 -0.060 0.000 1.108 161 V CB 0.186 31.903 31.823 -0.177 0.000 0.798 161 V HN 0.541 nan 8.190 nan 0.000 0.471 162 I N 0.000 120.570 120.570 0.000 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.303 61.300 0.005 0.000 1.566 162 I CB 0.000 38.017 38.000 0.028 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494