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 1v8p_1_G DATA FIRST_RESID 1 DATA SEQUENCE MAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVLSSFKV LEDPPLDEVL RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 1.192 124.023 122.820 0.019 0.000 2.708 2 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 2 A C -0.245 177.357 177.584 0.030 0.000 1.303 2 A CA -0.286 51.763 52.037 0.020 0.000 0.949 2 A CB -0.537 18.479 19.000 0.027 0.000 1.121 2 A HN 0.466 nan 8.150 nan 0.000 0.542 3 V N 0.550 120.481 119.914 0.028 0.000 2.614 3 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 3 V C 0.801 176.893 176.094 -0.004 0.000 1.049 3 V CA 0.431 62.758 62.300 0.045 0.000 1.038 3 V CB 0.977 32.831 31.823 0.053 0.000 0.980 3 V HN 0.753 nan 8.190 nan 0.000 0.481 4 E N 2.226 122.415 120.200 -0.019 0.000 2.441 4 E HA 0.197 4.547 4.350 -0.000 0.000 0.212 4 E C -0.940 175.443 176.600 -0.361 0.000 0.840 4 E CA 0.144 56.397 56.400 -0.245 0.000 1.143 4 E CB 0.848 30.301 29.700 -0.411 0.000 1.153 4 E HN 0.723 nan 8.360 nan 0.000 0.539 5 Y N 0.428 120.746 120.300 0.029 0.000 2.446 5 Y HA 0.466 5.016 4.550 -0.000 0.000 0.345 5 Y C -0.642 175.291 175.900 0.056 0.000 0.984 5 Y CA -1.322 56.798 58.100 0.033 0.000 1.058 5 Y CB 1.568 40.045 38.460 0.029 0.000 1.220 5 Y HN -0.108 nan 8.280 nan 0.000 0.455 6 L N 3.398 124.745 121.223 0.207 0.000 2.305 6 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 6 L C -1.343 175.611 176.870 0.140 0.000 1.013 6 L CA -0.713 54.225 54.840 0.164 0.000 0.819 6 L CB 1.150 43.293 42.059 0.140 0.000 1.227 6 L HN 0.469 nan 8.230 nan 0.000 0.417 7 V N 5.158 125.125 119.914 0.088 0.000 2.370 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 7 V C -0.224 175.805 176.094 -0.109 0.000 1.029 7 V CA -0.680 61.591 62.300 -0.048 0.000 0.870 7 V CB 1.365 33.097 31.823 -0.152 0.000 0.984 7 V HN 0.893 nan 8.190 nan 0.000 0.451 8 D N 4.556 124.798 120.400 -0.264 0.000 2.432 8 D HA 0.423 5.063 4.640 -0.000 0.000 0.258 8 D C 1.217 177.310 176.300 -0.345 0.000 1.146 8 D CA -0.036 53.605 54.000 -0.598 0.000 1.015 8 D CB 1.459 41.581 40.800 -1.129 0.000 1.107 8 D HN 0.421 nan 8.370 nan 0.000 0.529 9 A N 0.369 123.003 122.820 -0.311 0.000 1.917 9 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 9 A C 2.128 179.652 177.584 -0.101 0.000 1.182 9 A CA 2.939 54.891 52.037 -0.142 0.000 0.633 9 A CB -1.308 17.630 19.000 -0.104 0.000 0.819 9 A HN 0.687 nan 8.150 nan 0.000 0.448 10 S N -0.109 115.506 115.700 -0.142 0.000 2.383 10 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 10 S C 2.079 176.669 174.600 -0.016 0.000 1.026 10 S CA 1.204 59.362 58.200 -0.070 0.000 0.981 10 S CB -0.614 62.534 63.200 -0.086 0.000 0.818 10 S HN 0.881 nan 8.310 nan 0.000 0.472 11 A N 2.603 125.374 122.820 -0.082 0.000 1.872 11 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 11 A C 2.240 179.780 177.584 -0.074 0.000 1.187 11 A CA 1.290 53.281 52.037 -0.076 0.000 0.614 11 A CB -0.886 18.041 19.000 -0.121 0.000 0.826 11 A HN 0.482 nan 8.150 nan 0.000 0.442 12 L N -1.427 119.719 121.223 -0.128 0.000 2.043 12 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 12 L C 2.228 179.098 176.870 0.001 0.000 1.075 12 L CA 2.349 57.088 54.840 -0.168 0.000 0.752 12 L CB -1.354 40.555 42.059 -0.250 0.000 0.891 12 L HN 0.502 nan 8.230 nan 0.000 0.432 13 Y N 0.507 120.768 120.300 -0.065 0.000 2.181 13 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 13 Y C 2.654 178.579 175.900 0.042 0.000 1.146 13 Y CA 1.977 60.077 58.100 -0.001 0.000 1.164 13 Y CB -0.388 38.067 38.460 -0.007 0.000 0.982 13 Y HN 0.323 nan 8.280 nan 0.000 0.515 14 A N -0.738 122.178 122.820 0.161 0.000 1.968 14 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 14 A C 2.184 179.887 177.584 0.198 0.000 1.169 14 A CA 1.229 53.357 52.037 0.151 0.000 0.638 14 A CB -0.911 18.168 19.000 0.131 0.000 0.812 14 A HN 0.475 nan 8.150 nan 0.000 0.446 15 L N -0.700 120.609 121.223 0.143 0.000 2.141 15 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 15 L C 2.972 180.110 176.870 0.448 0.000 1.094 15 L CA 0.763 55.734 54.840 0.217 0.000 0.763 15 L CB -0.457 41.484 42.059 -0.196 0.000 0.908 15 L HN 0.416 nan 8.230 nan 0.000 0.437 16 A N 0.206 123.183 122.820 0.262 0.000 2.093 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 16 A C 2.134 179.889 177.584 0.285 0.000 1.162 16 A CA 1.822 54.023 52.037 0.272 0.000 0.655 16 A CB -0.528 18.482 19.000 0.016 0.000 0.805 16 A HN 0.410 nan 8.150 nan 0.000 0.461 17 A N -2.044 120.843 122.820 0.110 0.000 2.415 17 A HA 0.310 4.630 4.320 -0.000 0.000 0.248 17 A C 0.677 178.071 177.584 -0.317 0.000 1.299 17 A CA -0.080 51.889 52.037 -0.114 0.000 0.899 17 A CB -0.161 18.683 19.000 -0.261 0.000 0.997 17 A HN 0.541 nan 8.150 nan 0.000 0.506 18 H N -2.485 116.792 119.070 0.345 0.000 2.750 18 H HA 0.075 4.630 4.556 -0.000 0.000 0.239 18 H C 0.533 175.988 175.328 0.211 0.000 1.210 18 H CA -0.537 55.690 56.048 0.298 0.000 0.936 18 H CB -0.342 29.622 29.762 0.335 0.000 2.074 18 H HN 0.481 nan 8.280 nan 0.000 0.622 19 Y N 2.895 123.227 120.300 0.054 0.000 2.029 19 Y HA -0.355 4.195 4.550 0.000 0.000 0.269 19 Y C 1.753 177.252 175.900 -0.668 0.000 1.201 19 Y CA 2.359 60.189 58.100 -0.448 0.000 1.115 19 Y CB 0.044 38.388 38.460 -0.194 0.000 0.945 19 Y HN 0.226 nan 8.280 nan 0.000 0.497 20 D N -0.067 120.168 120.400 -0.275 0.000 2.116 20 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 20 D C 1.991 178.119 176.300 -0.285 0.000 0.998 20 D CA 1.966 55.796 54.000 -0.284 0.000 0.836 20 D CB -0.444 40.306 40.800 -0.083 0.000 0.951 20 D HN 0.443 nan 8.370 nan 0.000 0.449 21 K N 0.161 120.480 120.400 -0.134 0.000 2.211 21 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 21 K C 1.970 178.619 176.600 0.083 0.000 1.047 21 K CA 1.174 57.465 56.287 0.007 0.000 0.935 21 K CB -0.056 32.515 32.500 0.117 0.000 0.728 21 K HN 0.502 nan 8.250 nan 0.000 0.452 22 W N -1.499 119.790 121.300 -0.019 0.000 2.782 22 W HA 0.228 4.888 4.660 -0.000 0.000 0.268 22 W C 1.116 177.555 176.519 -0.133 0.000 1.043 22 W CA -0.472 56.877 57.345 0.008 0.000 1.387 22 W CB -0.618 28.820 29.460 -0.036 0.000 0.904 22 W HN -0.169 nan 8.180 nan 0.000 0.625 23 I N 3.257 123.279 120.570 -0.914 0.000 2.300 23 I HA -0.299 3.871 4.170 -0.000 0.000 0.252 23 I C 2.523 178.379 176.117 -0.436 0.000 1.119 23 I CA 1.904 62.664 61.300 -0.900 0.000 1.384 23 I CB -0.358 36.825 38.000 -1.362 0.000 1.062 23 I HN -0.002 nan 8.210 nan 0.000 0.426 24 K N -0.702 119.450 120.400 -0.413 0.000 2.217 24 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 24 K C 1.224 177.544 176.600 -0.466 0.000 1.051 24 K CA 1.103 57.120 56.287 -0.451 0.000 0.952 24 K CB -0.120 32.047 32.500 -0.555 0.000 0.736 24 K HN 0.520 nan 8.250 nan 0.000 0.453 25 H N 0.207 119.254 119.070 -0.037 0.000 2.505 25 H HA 0.082 4.638 4.556 -0.000 0.000 0.289 25 H C 1.190 176.531 175.328 0.020 0.000 1.052 25 H CA 0.154 56.208 56.048 0.011 0.000 1.156 25 H CB 0.476 30.260 29.762 0.036 0.000 1.507 25 H HN 0.272 nan 8.280 nan 0.000 0.548 26 R N 1.571 122.096 120.500 0.041 0.000 2.117 26 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 26 R C 1.580 177.868 176.300 -0.020 0.000 1.143 26 R CA 1.584 57.673 56.100 -0.017 0.000 0.968 26 R CB -0.512 29.745 30.300 -0.071 0.000 0.863 26 R HN 0.237 nan 8.270 nan 0.000 0.444 27 E N 1.735 121.941 120.200 0.011 0.000 2.515 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 27 E C 0.706 177.346 176.600 0.066 0.000 1.071 27 E CA 0.929 57.347 56.400 0.030 0.000 0.880 27 E CB -0.078 29.635 29.700 0.023 0.000 0.828 27 E HN 0.573 nan 8.360 nan 0.000 0.540 28 K N -0.032 120.430 120.400 0.102 0.000 2.355 28 K HA 0.178 4.498 4.320 -0.000 0.000 0.198 28 K C -0.221 176.514 176.600 0.225 0.000 1.039 28 K CA -0.287 56.100 56.287 0.166 0.000 1.075 28 K CB 0.580 33.223 32.500 0.238 0.000 0.870 28 K HN -0.024 nan 8.250 nan 0.000 0.540 29 L N 0.943 122.256 121.223 0.150 0.000 2.295 29 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 29 L C -0.282 176.764 176.870 0.293 0.000 1.035 29 L CA -0.621 54.341 54.840 0.202 0.000 0.806 29 L CB 1.263 43.321 42.059 -0.001 0.000 1.214 29 L HN -0.033 nan 8.230 nan 0.000 0.426 30 A N 4.591 127.607 122.820 0.326 0.000 2.479 30 A HA 0.975 5.295 4.320 -0.000 0.000 0.296 30 A C -0.677 177.018 177.584 0.185 0.000 1.121 30 A CA -0.490 51.701 52.037 0.256 0.000 0.743 30 A CB 1.766 20.849 19.000 0.138 0.000 1.323 30 A HN 0.691 nan 8.150 nan 0.000 0.415 31 I N -2.050 118.572 120.570 0.087 0.000 3.343 31 I HA 0.722 4.892 4.170 -0.000 0.000 0.315 31 I C -1.336 174.767 176.117 -0.023 0.000 1.153 31 I CA -1.155 60.151 61.300 0.009 0.000 0.952 31 I CB 1.686 39.606 38.000 -0.132 0.000 1.287 31 I HN 0.533 nan 8.210 nan 0.000 0.472 32 L N 1.067 122.280 121.223 -0.017 0.000 2.332 32 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 32 L C 1.313 178.148 176.870 -0.059 0.000 1.016 32 L CA -0.947 53.839 54.840 -0.090 0.000 0.809 32 L CB 1.101 43.046 42.059 -0.191 0.000 1.280 32 L HN 0.620 nan 8.230 nan 0.000 0.447 33 H N 0.625 119.737 119.070 0.071 0.000 2.422 33 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 33 H C 1.934 177.403 175.328 0.234 0.000 1.098 33 H CA 1.326 57.459 56.048 0.141 0.000 1.315 33 H CB 0.426 30.294 29.762 0.178 0.000 1.382 33 H HN 0.475 nan 8.280 nan 0.000 0.523 34 L N 0.789 122.183 121.223 0.284 0.000 2.042 34 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 34 L C 2.016 179.033 176.870 0.246 0.000 1.076 34 L CA 1.627 56.629 54.840 0.270 0.000 0.749 34 L CB -0.557 41.581 42.059 0.131 0.000 0.893 34 L HN 0.250 nan 8.230 nan 0.000 0.432 35 T N 0.513 115.182 114.554 0.192 0.000 2.737 35 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 35 T C 1.878 176.598 174.700 0.034 0.000 1.040 35 T CA 1.810 63.994 62.100 0.139 0.000 1.142 35 T CB -0.311 68.601 68.868 0.074 0.000 0.861 35 T HN 0.340 nan 8.240 nan 0.000 0.456 36 I N -0.250 120.304 120.570 -0.027 0.000 2.179 36 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 36 I C 2.152 178.143 176.117 -0.210 0.000 1.088 36 I CA 1.656 62.850 61.300 -0.177 0.000 1.357 36 I CB -0.480 37.313 38.000 -0.345 0.000 1.051 36 I HN 0.279 nan 8.210 nan 0.000 0.409 37 Y N 0.916 121.225 120.300 0.016 0.000 2.263 37 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 37 Y C 2.547 178.422 175.900 -0.043 0.000 1.130 37 Y CA 0.950 59.039 58.100 -0.019 0.000 1.179 37 Y CB -0.448 37.989 38.460 -0.038 0.000 0.998 37 Y HN 0.154 nan 8.280 nan 0.000 0.532 38 E N 0.084 120.338 120.200 0.090 0.000 2.106 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 38 E C 2.393 178.997 176.600 0.006 0.000 0.984 38 E CA 0.858 57.260 56.400 0.003 0.000 0.806 38 E CB -0.217 29.473 29.700 -0.016 0.000 0.750 38 E HN 0.469 nan 8.360 nan 0.000 0.458 39 A N 1.049 123.892 122.820 0.039 0.000 1.930 39 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 39 A C 2.383 180.055 177.584 0.147 0.000 1.175 39 A CA 1.553 53.658 52.037 0.113 0.000 0.627 39 A CB -0.953 18.126 19.000 0.131 0.000 0.815 39 A HN 0.353 nan 8.150 nan 0.000 0.443 40 G N -0.173 108.681 108.800 0.090 0.000 2.418 40 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 40 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 40 G C 1.544 176.531 174.900 0.145 0.000 1.158 40 G CA 0.996 46.159 45.100 0.104 0.000 0.771 40 G HN 0.599 nan 8.290 nan 0.000 0.545 41 N N 1.008 119.771 118.700 0.105 0.000 2.223 41 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 41 N C 2.510 178.166 175.510 0.243 0.000 1.016 41 N CA 1.078 54.224 53.050 0.158 0.000 0.863 41 N CB -0.096 38.429 38.487 0.062 0.000 0.983 41 N HN 0.259 nan 8.380 nan 0.000 0.429 42 A N 1.544 124.422 122.820 0.097 0.000 1.898 42 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 42 A C 2.265 179.907 177.584 0.096 0.000 1.181 42 A CA 0.674 52.703 52.037 -0.014 0.000 0.620 42 A CB -0.649 18.153 19.000 -0.330 0.000 0.819 42 A HN 0.377 nan 8.150 nan 0.000 0.442 43 L N -1.927 119.431 121.223 0.226 0.000 2.109 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 43 L C 2.394 179.379 176.870 0.191 0.000 1.086 43 L CA 1.579 56.577 54.840 0.263 0.000 0.760 43 L CB -0.300 41.933 42.059 0.289 0.000 0.910 43 L HN 0.762 nan 8.230 nan 0.000 0.437 44 W N 1.400 122.705 121.300 0.009 0.000 2.338 44 W HA -0.252 4.408 4.660 -0.000 0.000 0.304 44 W C 2.310 178.786 176.519 -0.072 0.000 1.212 44 W CA 1.692 58.998 57.345 -0.066 0.000 1.264 44 W CB -0.084 29.338 29.460 -0.063 0.000 1.142 44 W HN -0.086 nan 8.180 nan 0.000 0.512 45 K N 0.014 120.329 120.400 -0.141 0.000 2.209 45 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 45 K C 1.839 178.260 176.600 -0.298 0.000 1.048 45 K CA 1.837 57.895 56.287 -0.380 0.000 0.940 45 K CB -0.223 32.208 32.500 -0.115 0.000 0.729 45 K HN 0.335 nan 8.250 nan 0.000 0.451 46 E N 0.209 120.324 120.200 -0.140 0.000 2.112 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 46 E C 2.015 178.548 176.600 -0.111 0.000 0.979 46 E CA 0.661 57.017 56.400 -0.073 0.000 0.814 46 E CB 0.027 29.754 29.700 0.045 0.000 0.762 46 E HN 0.281 nan 8.360 nan 0.000 0.460 47 A N 1.711 124.428 122.820 -0.171 0.000 1.902 47 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 47 A C 2.085 179.460 177.584 -0.349 0.000 1.181 47 A CA 1.057 52.937 52.037 -0.262 0.000 0.623 47 A CB -0.277 18.414 19.000 -0.515 0.000 0.818 47 A HN 0.004 nan 8.150 nan 0.000 0.443 48 R N -0.430 119.761 120.500 -0.514 0.000 2.120 48 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 48 R C 1.263 177.389 176.300 -0.290 0.000 1.123 48 R CA 0.952 56.753 56.100 -0.499 0.000 0.975 48 R CB -0.618 29.206 30.300 -0.794 0.000 0.866 48 R HN 0.572 nan 8.270 nan 0.000 0.446 49 L N -0.165 120.919 121.223 -0.232 0.000 2.728 49 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 49 L C 0.667 177.492 176.870 -0.076 0.000 1.197 49 L CA 0.314 55.072 54.840 -0.137 0.000 0.992 49 L CB 0.232 42.220 42.059 -0.118 0.000 1.263 49 L HN 0.338 nan 8.230 nan 0.000 0.484 50 G N 0.995 109.757 108.800 -0.063 0.000 2.131 50 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.201 50 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.201 50 G C 0.226 175.149 174.900 0.038 0.000 1.000 50 G CA -0.327 44.770 45.100 -0.006 0.000 0.680 50 G HN 0.418 nan 8.290 nan 0.000 0.514 51 R N 0.381 120.917 120.500 0.061 0.000 2.267 51 R HA 0.527 4.867 4.340 -0.000 0.000 0.319 51 R C 1.562 177.990 176.300 0.213 0.000 1.067 51 R CA -0.033 56.137 56.100 0.116 0.000 0.936 51 R CB 0.736 31.114 30.300 0.129 0.000 1.006 51 R HN 0.062 nan 8.270 nan 0.000 0.452 52 V N 3.434 123.429 119.914 0.136 0.000 2.323 52 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 52 V C 1.276 177.383 176.094 0.022 0.000 1.041 52 V CA 1.938 64.301 62.300 0.105 0.000 1.025 52 V CB -0.444 31.401 31.823 0.037 0.000 0.656 52 V HN 0.897 nan 8.190 nan 0.000 0.451 53 D N 0.436 120.841 120.400 0.008 0.000 2.504 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.243 53 D C 1.697 177.979 176.300 -0.030 0.000 1.203 53 D CA -0.162 53.796 54.000 -0.069 0.000 0.847 53 D CB -0.661 40.112 40.800 -0.045 0.000 0.973 53 D HN 0.819 nan 8.370 nan 0.000 0.490 54 W N 0.322 121.632 121.300 0.016 0.000 2.374 54 W HA -0.014 4.646 4.660 -0.000 0.000 0.288 54 W C 1.254 177.798 176.519 0.042 0.000 1.218 54 W CA 0.812 58.177 57.345 0.033 0.000 1.245 54 W CB -0.725 28.756 29.460 0.036 0.000 1.126 54 W HN 0.099 nan 8.180 nan 0.000 0.545 55 A N 1.910 124.371 122.820 -0.598 0.000 1.872 55 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 55 A C 2.370 179.861 177.584 -0.156 0.000 1.187 55 A CA 2.563 54.297 52.037 -0.507 0.000 0.614 55 A CB -1.171 17.306 19.000 -0.870 0.000 0.826 55 A HN 0.317 nan 8.150 nan 0.000 0.442 56 A N -0.004 122.718 122.820 -0.164 0.000 1.902 56 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 56 A C 2.510 180.097 177.584 0.005 0.000 1.181 56 A CA 2.072 54.062 52.037 -0.077 0.000 0.623 56 A CB -1.063 17.880 19.000 -0.095 0.000 0.818 56 A HN 1.039 nan 8.150 nan 0.000 0.443 57 A N 0.483 123.325 122.820 0.036 0.000 1.908 57 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 57 A C 2.541 180.207 177.584 0.136 0.000 1.181 57 A CA 2.617 54.714 52.037 0.100 0.000 0.627 57 A CB -1.159 17.914 19.000 0.122 0.000 0.818 57 A HN 1.121 nan 8.150 nan 0.000 0.445 58 S N -0.140 115.655 115.700 0.159 0.000 2.387 58 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 58 S C 2.030 176.689 174.600 0.099 0.000 1.035 58 S CA 1.535 59.833 58.200 0.163 0.000 1.014 58 S CB -0.494 62.847 63.200 0.235 0.000 0.836 58 S HN 0.625 nan 8.310 nan 0.000 0.466 59 R N -0.233 120.313 120.500 0.076 0.000 2.073 59 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 59 R C 2.525 178.851 176.300 0.044 0.000 1.120 59 R CA 1.476 57.604 56.100 0.047 0.000 0.967 59 R CB -0.565 29.750 30.300 0.025 0.000 0.862 59 R HN 0.673 nan 8.270 nan 0.000 0.436 60 H N 0.850 119.899 119.070 -0.035 0.000 2.353 60 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 60 H C 1.865 177.166 175.328 -0.045 0.000 1.090 60 H CA 1.390 57.397 56.048 -0.069 0.000 1.327 60 H CB -0.138 29.574 29.762 -0.083 0.000 1.383 60 H HN 0.063 nan 8.280 nan 0.000 0.508 61 L N 0.276 121.442 121.223 -0.095 0.000 2.093 61 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 61 L C 2.396 179.227 176.870 -0.065 0.000 1.085 61 L CA 1.656 56.429 54.840 -0.113 0.000 0.755 61 L CB -0.434 41.627 42.059 0.003 0.000 0.904 61 L HN 0.355 nan 8.230 nan 0.000 0.435 62 K N 0.276 120.661 120.400 -0.025 0.000 2.147 62 K HA -0.256 4.064 4.320 -0.000 0.000 0.205 62 K C 2.179 178.777 176.600 -0.003 0.000 1.049 62 K CA 1.391 57.677 56.287 -0.002 0.000 0.936 62 K CB 0.040 32.548 32.500 0.014 0.000 0.722 62 K HN 0.211 nan 8.250 nan 0.000 0.446 63 K N 0.411 120.780 120.400 -0.053 0.000 2.031 63 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 63 K C 1.895 178.508 176.600 0.022 0.000 1.049 63 K CA 1.103 57.360 56.287 -0.049 0.000 0.939 63 K CB 0.106 32.520 32.500 -0.143 0.000 0.717 63 K HN -0.009 nan 8.250 nan 0.000 0.438 64 V N 1.996 121.886 119.914 -0.041 0.000 2.343 64 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 64 V C 2.344 178.695 176.094 0.429 0.000 1.051 64 V CA 1.522 63.971 62.300 0.249 0.000 1.036 64 V CB -0.359 31.545 31.823 0.135 0.000 0.654 64 V HN 0.312 nan 8.190 nan 0.000 0.451 65 L N 0.810 122.157 121.223 0.208 0.000 2.093 65 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 65 L C 2.649 179.682 176.870 0.272 0.000 1.085 65 L CA 1.728 56.679 54.840 0.185 0.000 0.755 65 L CB -0.562 41.519 42.059 0.037 0.000 0.904 65 L HN 0.559 nan 8.230 nan 0.000 0.435 66 S N -1.901 113.922 115.700 0.204 0.000 2.474 66 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 66 S C 1.889 176.616 174.600 0.213 0.000 0.997 66 S CA 1.055 59.358 58.200 0.171 0.000 0.949 66 S CB -0.244 63.021 63.200 0.108 0.000 0.766 66 S HN 0.318 nan 8.310 nan 0.000 0.517 67 S N 0.824 116.710 115.700 0.310 0.000 2.481 67 S HA 0.270 4.740 4.470 -0.000 0.000 0.231 67 S C 0.065 174.712 174.600 0.078 0.000 0.996 67 S CA 0.267 58.593 58.200 0.210 0.000 0.942 67 S CB -0.299 63.087 63.200 0.309 0.000 0.768 67 S HN 0.548 nan 8.310 nan 0.000 0.520 68 F N 1.925 121.955 119.950 0.134 0.000 2.399 68 F HA 0.430 4.957 4.527 0.000 0.000 0.328 68 F C 0.723 176.551 175.800 0.048 0.000 1.084 68 F CA -1.147 56.901 58.000 0.081 0.000 1.053 68 F CB 0.705 39.725 39.000 0.034 0.000 1.209 68 F HN -0.308 nan 8.300 nan 0.000 0.502 69 K N 0.884 121.418 120.400 0.224 0.000 2.154 69 K HA 0.574 4.894 4.320 -0.000 0.000 0.264 69 K C -1.174 175.485 176.600 0.099 0.000 1.008 69 K CA -0.666 55.696 56.287 0.125 0.000 0.937 69 K CB 1.465 34.019 32.500 0.091 0.000 1.002 69 K HN 0.292 nan 8.250 nan 0.000 0.469 70 V N 4.484 124.406 119.914 0.014 0.000 2.378 70 V HA 0.255 4.375 4.120 -0.000 0.000 0.288 70 V C 0.144 176.174 176.094 -0.106 0.000 1.016 70 V CA -0.862 61.370 62.300 -0.113 0.000 0.840 70 V CB 0.829 32.480 31.823 -0.285 0.000 0.994 70 V HN 0.596 nan 8.190 nan 0.000 0.431 71 L N 2.837 124.012 121.223 -0.079 0.000 2.475 71 L HA 0.418 4.758 4.340 -0.000 0.000 0.253 71 L C 0.834 177.707 176.870 0.005 0.000 1.198 71 L CA -0.487 54.341 54.840 -0.020 0.000 0.814 71 L CB 0.468 42.524 42.059 -0.005 0.000 1.134 71 L HN 0.588 nan 8.230 nan 0.000 0.478 72 E N 0.154 120.394 120.200 0.067 0.000 2.392 72 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 72 E C -0.994 175.688 176.600 0.136 0.000 1.108 72 E CA -0.633 55.846 56.400 0.133 0.000 0.916 72 E CB 0.545 30.305 29.700 0.101 0.000 0.989 72 E HN 0.391 nan 8.360 nan 0.000 0.432 73 D N 2.563 123.069 120.400 0.176 0.000 2.424 73 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 73 D C -1.985 174.380 176.300 0.108 0.000 1.134 73 D CA -0.904 53.181 54.000 0.143 0.000 0.881 73 D CB 0.374 41.251 40.800 0.128 0.000 1.191 73 D HN 0.156 nan 8.370 nan 0.000 0.445 74 P HA 0.307 nan 4.420 nan 0.000 0.276 74 P C -2.604 174.744 177.300 0.079 0.000 1.261 74 P CA -1.280 61.904 63.100 0.140 0.000 0.800 74 P CB -0.356 31.459 31.700 0.192 0.000 1.066 75 P HA 0.169 nan 4.420 nan 0.000 0.276 75 P C 0.737 178.008 177.300 -0.048 0.000 1.243 75 P CA -0.213 62.881 63.100 -0.010 0.000 0.768 75 P CB 0.415 32.096 31.700 -0.032 0.000 0.856 76 L N 3.293 124.538 121.223 0.037 0.000 2.079 76 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 76 L C 1.717 178.633 176.870 0.077 0.000 1.081 76 L CA 1.938 56.861 54.840 0.137 0.000 0.752 76 L CB -0.336 41.780 42.059 0.095 0.000 0.896 76 L HN 0.387 nan 8.230 nan 0.000 0.433 77 D N -1.133 119.258 120.400 -0.014 0.000 2.144 77 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 77 D C 1.680 177.911 176.300 -0.116 0.000 0.978 77 D CA 1.244 55.220 54.000 -0.040 0.000 0.833 77 D CB -0.447 40.330 40.800 -0.038 0.000 0.961 77 D HN 0.449 nan 8.370 nan 0.000 0.470 78 E N 0.682 120.735 120.200 -0.245 0.000 2.072 78 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 78 E C 2.596 178.848 176.600 -0.580 0.000 0.985 78 E CA 0.547 56.666 56.400 -0.469 0.000 0.801 78 E CB -0.232 28.967 29.700 -0.835 0.000 0.750 78 E HN 0.247 nan 8.360 nan 0.000 0.452 79 V N 2.266 121.826 119.914 -0.590 0.000 2.343 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 79 V C 2.521 178.425 176.094 -0.317 0.000 1.051 79 V CA 1.235 63.223 62.300 -0.521 0.000 1.036 79 V CB -0.505 30.916 31.823 -0.668 0.000 0.654 79 V HN 0.245 nan 8.190 nan 0.000 0.451 80 L N -0.016 121.163 121.223 -0.073 0.000 2.046 80 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 80 L C 2.798 179.664 176.870 -0.006 0.000 1.077 80 L CA 1.877 56.769 54.840 0.087 0.000 0.747 80 L CB -0.431 41.719 42.059 0.153 0.000 0.896 80 L HN 0.320 nan 8.230 nan 0.000 0.432 81 R N -0.463 120.005 120.500 -0.052 0.000 2.080 81 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 81 R C 2.096 178.377 176.300 -0.032 0.000 1.137 81 R CA 2.177 58.253 56.100 -0.040 0.000 0.943 81 R CB -0.370 29.898 30.300 -0.053 0.000 0.846 81 R HN 0.265 nan 8.270 nan 0.000 0.431 82 V N 1.263 121.145 119.914 -0.054 0.000 2.287 82 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 82 V C 2.597 178.680 176.094 -0.019 0.000 1.053 82 V CA 2.014 64.301 62.300 -0.021 0.000 1.027 82 V CB -0.921 30.900 31.823 -0.005 0.000 0.646 82 V HN 0.577 nan 8.190 nan 0.000 0.447 83 A N -0.358 122.438 122.820 -0.040 0.000 1.908 83 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 83 A C 2.397 179.985 177.584 0.006 0.000 1.181 83 A CA 2.266 54.294 52.037 -0.015 0.000 0.627 83 A CB -0.699 18.300 19.000 -0.002 0.000 0.818 83 A HN 0.347 nan 8.150 nan 0.000 0.445 84 V N -0.042 119.876 119.914 0.008 0.000 2.307 84 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 84 V C 2.393 178.491 176.094 0.006 0.000 1.045 84 V CA 2.253 64.558 62.300 0.008 0.000 1.024 84 V CB -0.852 30.975 31.823 0.006 0.000 0.651 84 V HN 0.650 nan 8.190 nan 0.000 0.449 85 E N -0.089 120.113 120.200 0.004 0.000 2.150 85 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 85 E C 2.191 178.797 176.600 0.009 0.000 0.985 85 E CA 0.902 57.306 56.400 0.006 0.000 0.814 85 E CB -0.083 29.621 29.700 0.007 0.000 0.752 85 E HN 0.530 nan 8.360 nan 0.000 0.466 86 R N -0.576 119.930 120.500 0.010 0.000 2.362 86 R HA 0.140 4.480 4.340 -0.000 0.000 0.227 86 R C 0.724 177.032 176.300 0.014 0.000 0.905 86 R CA 0.467 56.575 56.100 0.013 0.000 1.067 86 R CB 0.916 31.226 30.300 0.017 0.000 1.078 86 R HN 0.163 nan 8.270 nan 0.000 0.516 87 G N 1.956 110.764 108.800 0.013 0.000 2.225 87 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 87 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 87 G C -0.150 174.762 174.900 0.020 0.000 1.060 87 G CA 0.047 45.156 45.100 0.015 0.000 0.833 87 G HN 0.140 nan 8.290 nan 0.000 0.498 88 L N -0.037 121.199 121.223 0.021 0.000 2.303 88 L HA 0.744 5.084 4.340 -0.000 0.000 0.266 88 L C 1.378 178.268 176.870 0.034 0.000 1.011 88 L CA -0.682 54.176 54.840 0.030 0.000 0.818 88 L CB 1.728 43.805 42.059 0.029 0.000 1.326 88 L HN 0.352 nan 8.230 nan 0.000 0.435 89 T N -2.846 111.740 114.554 0.053 0.000 2.766 89 T HA 0.071 4.421 4.350 -0.000 0.000 0.295 89 T C 0.774 175.499 174.700 0.043 0.000 1.024 89 T CA -0.105 62.029 62.100 0.057 0.000 1.018 89 T CB 0.520 69.451 68.868 0.104 0.000 1.002 89 T HN 0.457 nan 8.240 nan 0.000 0.532 90 F N 0.408 120.264 119.950 -0.157 0.000 2.234 90 F HA 0.007 4.534 4.527 0.000 0.000 0.299 90 F C 1.752 177.487 175.800 -0.108 0.000 1.087 90 F CA 0.999 58.887 58.000 -0.187 0.000 1.340 90 F CB -0.452 38.357 39.000 -0.318 0.000 1.031 90 F HN 0.601 nan 8.300 nan 0.000 0.500 91 Y N 0.586 120.999 120.300 0.189 0.000 2.163 91 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 91 Y C 2.418 178.417 175.900 0.166 0.000 1.136 91 Y CA 1.366 59.563 58.100 0.162 0.000 1.147 91 Y CB -1.189 37.390 38.460 0.198 0.000 0.987 91 Y HN 0.043 nan 8.280 nan 0.000 0.509 92 D N -0.481 120.092 120.400 0.288 0.000 2.144 92 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 92 D C 2.264 178.665 176.300 0.168 0.000 0.978 92 D CA 1.263 55.409 54.000 0.244 0.000 0.833 92 D CB -0.455 40.425 40.800 0.133 0.000 0.961 92 D HN 0.297 nan 8.370 nan 0.000 0.470 93 A N 0.644 123.479 122.820 0.024 0.000 1.972 93 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 93 A C 2.412 179.944 177.584 -0.087 0.000 1.169 93 A CA 1.595 53.596 52.037 -0.061 0.000 0.635 93 A CB -0.470 18.420 19.000 -0.183 0.000 0.810 93 A HN 0.135 nan 8.150 nan 0.000 0.446 94 S N -1.058 114.533 115.700 -0.182 0.000 2.370 94 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 94 S C 1.765 176.279 174.600 -0.144 0.000 1.033 94 S CA 1.870 59.931 58.200 -0.233 0.000 1.011 94 S CB -0.588 62.426 63.200 -0.310 0.000 0.852 94 S HN 0.733 nan 8.310 nan 0.000 0.457 95 Y N 1.304 121.613 120.300 0.015 0.000 2.337 95 Y HA 0.106 4.656 4.550 -0.000 0.000 0.293 95 Y C 2.587 178.493 175.900 0.010 0.000 1.123 95 Y CA 0.500 58.611 58.100 0.017 0.000 1.201 95 Y CB -0.630 37.838 38.460 0.014 0.000 1.011 95 Y HN 0.259 nan 8.280 nan 0.000 0.545 96 A N -0.510 122.412 122.820 0.169 0.000 1.873 96 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 96 A C 2.021 179.647 177.584 0.071 0.000 1.186 96 A CA 1.568 53.664 52.037 0.099 0.000 0.616 96 A CB -1.263 17.786 19.000 0.082 0.000 0.823 96 A HN 0.562 nan 8.150 nan 0.000 0.442 97 Y N 0.623 120.903 120.300 -0.034 0.000 2.181 97 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 97 Y C 2.298 178.175 175.900 -0.038 0.000 1.146 97 Y CA 1.892 59.962 58.100 -0.050 0.000 1.164 97 Y CB -0.359 38.046 38.460 -0.091 0.000 0.982 97 Y HN 0.054 nan 8.280 nan 0.000 0.515 98 V N 0.426 120.250 119.914 -0.149 0.000 2.358 98 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 98 V C 2.681 178.668 176.094 -0.179 0.000 1.047 98 V CA 1.692 63.864 62.300 -0.215 0.000 1.035 98 V CB -1.532 30.248 31.823 -0.072 0.000 0.658 98 V HN 0.555 nan 8.190 nan 0.000 0.452 99 A N -0.275 122.497 122.820 -0.079 0.000 1.877 99 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 99 A C 2.189 179.715 177.584 -0.097 0.000 1.186 99 A CA 2.010 54.018 52.037 -0.049 0.000 0.620 99 A CB -0.459 18.549 19.000 0.012 0.000 0.822 99 A HN 0.620 nan 8.150 nan 0.000 0.443 100 E N -0.740 119.389 120.200 -0.119 0.000 2.046 100 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 100 E C 2.288 178.775 176.600 -0.188 0.000 0.982 100 E CA 1.094 57.421 56.400 -0.123 0.000 0.800 100 E CB -0.214 29.435 29.700 -0.085 0.000 0.756 100 E HN 0.577 nan 8.360 nan 0.000 0.449 101 S N 0.257 115.745 115.700 -0.354 0.000 2.400 101 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 101 S C 1.727 176.187 174.600 -0.234 0.000 1.025 101 S CA 1.417 59.373 58.200 -0.406 0.000 0.993 101 S CB 0.013 62.681 63.200 -0.887 0.000 0.808 101 S HN 0.068 nan 8.310 nan 0.000 0.478 102 S N -0.278 115.307 115.700 -0.193 0.000 2.554 102 S HA 0.437 4.907 4.470 -0.000 0.000 0.226 102 S C 1.000 175.545 174.600 -0.092 0.000 0.980 102 S CA 0.225 58.355 58.200 -0.118 0.000 0.939 102 S CB 0.602 63.744 63.200 -0.097 0.000 0.832 102 S HN 0.876 nan 8.310 nan 0.000 0.486 103 G N 2.047 110.789 108.800 -0.097 0.000 2.273 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 103 G C -0.090 174.757 174.900 -0.088 0.000 1.047 103 G CA 0.251 45.302 45.100 -0.082 0.000 0.869 103 G HN 0.462 nan 8.290 nan 0.000 0.502 104 L N -1.320 119.853 121.223 -0.084 0.000 2.376 104 L HA 0.727 5.067 4.340 -0.000 0.000 0.267 104 L C 0.673 177.494 176.870 -0.081 0.000 1.035 104 L CA -1.422 53.363 54.840 -0.091 0.000 0.800 104 L CB 1.642 43.672 42.059 -0.048 0.000 1.290 104 L HN -0.071 nan 8.230 nan 0.000 0.462 105 V N 2.151 122.003 119.914 -0.103 0.000 2.370 105 V HA 0.264 4.384 4.120 -0.000 0.000 0.283 105 V C 0.054 176.203 176.094 0.090 0.000 1.023 105 V CA -0.481 61.803 62.300 -0.026 0.000 0.857 105 V CB 1.668 33.456 31.823 -0.059 0.000 0.985 105 V HN 0.431 nan 8.190 nan 0.000 0.443 106 L N 6.227 127.495 121.223 0.075 0.000 2.319 106 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 106 L C -0.600 176.318 176.870 0.079 0.000 1.099 106 L CA -0.079 54.811 54.840 0.084 0.000 0.828 106 L CB 1.475 43.571 42.059 0.062 0.000 1.150 106 L HN 0.427 nan 8.230 nan 0.000 0.442 107 V N 4.563 124.515 119.914 0.064 0.000 2.347 107 V HA 0.426 4.546 4.120 -0.000 0.000 0.280 107 V C 0.195 176.256 176.094 -0.055 0.000 1.021 107 V CA -0.282 62.023 62.300 0.009 0.000 0.847 107 V CB 1.366 33.173 31.823 -0.026 0.000 0.990 107 V HN 0.862 nan 8.190 nan 0.000 0.444 108 T N 3.254 117.774 114.554 -0.056 0.000 2.900 108 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 108 T C -0.046 174.620 174.700 -0.058 0.000 1.142 108 T CA -0.334 61.712 62.100 -0.090 0.000 1.007 108 T CB 2.259 71.066 68.868 -0.101 0.000 1.156 108 T HN 0.539 nan 8.240 nan 0.000 0.490 109 Q N 1.306 121.070 119.800 -0.060 0.000 2.282 109 Q HA 0.263 4.603 4.340 -0.000 0.000 0.206 109 Q C -0.129 175.854 176.000 -0.029 0.000 0.878 109 Q CA 0.020 55.804 55.803 -0.031 0.000 0.944 109 Q CB 0.374 29.102 28.738 -0.016 0.000 1.100 109 Q HN 0.610 nan 8.270 nan 0.000 0.509 110 D N 0.020 120.394 120.400 -0.043 0.000 2.339 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 110 D C 0.520 176.810 176.300 -0.017 0.000 1.183 110 D CA -0.071 53.910 54.000 -0.032 0.000 0.859 110 D CB 0.704 41.478 40.800 -0.043 0.000 1.067 110 D HN 0.020 nan 8.370 nan 0.000 0.484 111 R N 3.183 123.677 120.500 -0.009 0.000 2.127 111 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 111 R C 1.560 177.861 176.300 0.001 0.000 1.134 111 R CA 0.890 56.989 56.100 -0.003 0.000 0.975 111 R CB -0.376 29.924 30.300 0.001 0.000 0.865 111 R HN 0.530 nan 8.270 nan 0.000 0.447 112 E N 0.883 121.084 120.200 0.002 0.000 2.028 112 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 112 E C 2.037 178.643 176.600 0.009 0.000 0.988 112 E CA 0.851 57.255 56.400 0.007 0.000 0.799 112 E CB -0.242 29.464 29.700 0.011 0.000 0.755 112 E HN 0.220 nan 8.360 nan 0.000 0.447 113 L N 0.096 121.322 121.223 0.005 0.000 2.083 113 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 113 L C 2.420 179.295 176.870 0.008 0.000 1.083 113 L CA 0.708 55.553 54.840 0.009 0.000 0.752 113 L CB -0.263 41.794 42.059 -0.004 0.000 0.899 113 L HN 0.270 nan 8.230 nan 0.000 0.433 114 L N -0.621 120.603 121.223 0.001 0.000 1.989 114 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 114 L C 2.772 179.646 176.870 0.008 0.000 1.071 114 L CA 1.504 56.346 54.840 0.004 0.000 0.749 114 L CB -0.658 41.402 42.059 0.001 0.000 0.890 114 L HN 0.260 nan 8.230 nan 0.000 0.431 115 A N -0.534 122.291 122.820 0.007 0.000 2.015 115 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 115 A C 2.071 179.661 177.584 0.011 0.000 1.163 115 A CA 1.337 53.380 52.037 0.009 0.000 0.646 115 A CB -0.207 18.798 19.000 0.008 0.000 0.806 115 A HN 0.357 nan 8.150 nan 0.000 0.448 116 K N -0.400 120.009 120.400 0.014 0.000 2.372 116 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 116 K C -0.678 175.934 176.600 0.020 0.000 1.022 116 K CA 0.195 56.492 56.287 0.017 0.000 1.125 116 K CB 0.540 33.052 32.500 0.020 0.000 0.855 116 K HN 0.282 nan 8.250 nan 0.000 0.524 117 T N 1.195 115.760 114.554 0.019 0.000 2.812 117 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 117 T C -0.699 174.008 174.700 0.012 0.000 0.990 117 T CA -0.703 61.409 62.100 0.020 0.000 0.960 117 T CB 2.081 70.965 68.868 0.027 0.000 0.948 117 T HN -0.027 nan 8.240 nan 0.000 0.438 118 K N 1.627 122.031 120.400 0.007 0.000 2.416 118 K HA 0.375 4.695 4.320 -0.000 0.000 0.283 118 K C 1.343 177.942 176.600 -0.002 0.000 1.037 118 K CA 1.083 57.370 56.287 0.001 0.000 0.995 118 K CB -0.125 32.372 32.500 -0.005 0.000 0.938 118 K HN 0.909 nan 8.250 nan 0.000 0.475 119 G N 2.160 110.960 108.800 0.001 0.000 2.205 119 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 119 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 119 G C 0.183 175.094 174.900 0.017 0.000 0.980 119 G CA 0.124 45.225 45.100 0.002 0.000 0.632 119 G HN 0.919 nan 8.290 nan 0.000 0.533 120 A N 0.943 123.775 122.820 0.020 0.000 2.498 120 A HA 0.592 4.912 4.320 -0.000 0.000 0.239 120 A C 0.748 178.350 177.584 0.030 0.000 1.068 120 A CA 0.911 52.966 52.037 0.029 0.000 0.766 120 A CB 0.125 19.138 19.000 0.021 0.000 1.003 120 A HN 1.723 nan 8.150 nan 0.000 0.497 121 I N -0.723 119.870 120.570 0.039 0.000 3.264 121 I HA 0.755 4.925 4.170 -0.000 0.000 0.315 121 I C -0.797 175.325 176.117 0.008 0.000 1.154 121 I CA -1.262 60.055 61.300 0.028 0.000 0.962 121 I CB 1.390 39.418 38.000 0.047 0.000 1.265 121 I HN 0.715 nan 8.210 nan 0.000 0.463 122 D N 1.220 121.617 120.400 -0.005 0.000 2.478 122 D HA 0.433 5.073 4.640 -0.000 0.000 0.263 122 D C 1.046 177.323 176.300 -0.038 0.000 1.153 122 D CA -0.669 53.319 54.000 -0.019 0.000 1.038 122 D CB 0.961 41.753 40.800 -0.013 0.000 1.120 122 D HN 0.229 nan 8.370 nan 0.000 0.564 123 V N -0.270 119.619 119.914 -0.042 0.000 2.255 123 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 123 V C 2.428 178.478 176.094 -0.073 0.000 1.051 123 V CA 2.335 64.598 62.300 -0.061 0.000 1.018 123 V CB -0.929 30.880 31.823 -0.023 0.000 0.641 123 V HN 0.720 nan 8.190 nan 0.000 0.445 124 E N -0.040 120.129 120.200 -0.052 0.000 2.070 124 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 124 E C 2.224 178.788 176.600 -0.061 0.000 1.004 124 E CA 2.184 58.547 56.400 -0.061 0.000 0.805 124 E CB -0.172 29.508 29.700 -0.034 0.000 0.744 124 E HN 0.677 nan 8.360 nan 0.000 0.451 125 T N 1.685 116.212 114.554 -0.044 0.000 2.708 125 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 125 T C 1.842 176.507 174.700 -0.057 0.000 1.037 125 T CA 1.316 63.395 62.100 -0.034 0.000 1.146 125 T CB -0.389 68.473 68.868 -0.011 0.000 0.865 125 T HN 0.170 nan 8.240 nan 0.000 0.435 126 L N 1.154 122.319 121.223 -0.097 0.000 2.012 126 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 126 L C 2.181 178.935 176.870 -0.192 0.000 1.073 126 L CA 1.673 56.392 54.840 -0.202 0.000 0.748 126 L CB -0.820 41.059 42.059 -0.298 0.000 0.891 126 L HN 0.249 nan 8.230 nan 0.000 0.431 127 L N -0.698 120.440 121.223 -0.142 0.000 2.046 127 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 127 L C 2.585 179.397 176.870 -0.097 0.000 1.077 127 L CA 1.485 56.258 54.840 -0.111 0.000 0.747 127 L CB -0.908 41.080 42.059 -0.118 0.000 0.896 127 L HN 0.451 nan 8.230 nan 0.000 0.432 128 V N -2.961 116.905 119.914 -0.080 0.000 2.626 128 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 128 V C 2.425 178.483 176.094 -0.060 0.000 1.067 128 V CA 1.143 63.408 62.300 -0.058 0.000 1.081 128 V CB -0.723 31.076 31.823 -0.040 0.000 0.686 128 V HN 0.364 nan 8.190 nan 0.000 0.468 129 R N 0.174 120.633 120.500 -0.069 0.000 2.090 129 R HA 0.166 4.506 4.340 -0.000 0.000 0.228 129 R C 2.315 178.548 176.300 -0.111 0.000 1.110 129 R CA 1.585 57.655 56.100 -0.050 0.000 0.973 129 R CB -0.371 29.930 30.300 0.002 0.000 0.869 129 R HN 0.480 nan 8.270 nan 0.000 0.440 130 L N 0.051 121.153 121.223 -0.202 0.000 2.217 130 L HA -0.015 4.324 4.340 -0.000 0.000 0.211 130 L C 2.625 179.298 176.870 -0.328 0.000 1.107 130 L CA 0.624 55.218 54.840 -0.411 0.000 0.783 130 L CB -0.586 41.193 42.059 -0.466 0.000 0.919 130 L HN 0.183 nan 8.230 nan 0.000 0.442 131 A N 0.851 123.584 122.820 -0.145 0.000 1.883 131 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 131 A C 2.096 179.658 177.584 -0.037 0.000 1.186 131 A CA 1.642 53.643 52.037 -0.059 0.000 0.624 131 A CB -0.670 18.307 19.000 -0.038 0.000 0.822 131 A HN 0.359 nan 8.150 nan 0.000 0.444 132 A N -0.331 122.462 122.820 -0.044 0.000 2.305 132 A HA 0.399 4.719 4.320 -0.000 0.000 0.236 132 A C 0.452 178.031 177.584 -0.008 0.000 1.392 132 A CA 0.665 52.691 52.037 -0.018 0.000 1.205 132 A CB -1.063 17.928 19.000 -0.015 0.000 0.881 132 A HN 0.794 nan 8.150 nan 0.000 0.558 133 Q N 0.000 119.805 119.800 0.008 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 133 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481