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 1rz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.340 176.300 0.066 0.000 2.045 2 D CA 0.000 54.023 54.000 0.039 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 D N -0.270 120.165 120.400 0.058 0.000 2.117 3 D HA -0.066 4.574 4.640 0.000 0.000 0.197 3 D C 1.732 178.118 176.300 0.143 0.000 0.987 3 D CA 0.942 55.002 54.000 0.099 0.000 0.829 3 D CB -0.010 40.828 40.800 0.064 0.000 0.961 3 D HN 0.260 nan 8.370 nan 0.000 0.460 4 R N 0.073 120.625 120.500 0.086 0.000 2.073 4 R HA -0.129 4.211 4.340 0.000 0.000 0.234 4 R C 2.203 178.540 176.300 0.061 0.000 1.134 4 R CA 0.895 57.033 56.100 0.063 0.000 0.952 4 R CB -0.429 29.892 30.300 0.036 0.000 0.850 4 R HN 0.124 nan 8.270 nan 0.000 0.433 5 L N 0.201 121.467 121.223 0.071 0.000 2.046 5 L HA -0.118 4.222 4.340 0.000 0.000 0.208 5 L C 1.965 178.886 176.870 0.084 0.000 1.077 5 L CA 1.677 56.554 54.840 0.061 0.000 0.747 5 L CB -0.737 41.360 42.059 0.062 0.000 0.896 5 L HN 0.222 nan 8.230 nan 0.000 0.432 6 F N 0.416 120.362 119.950 -0.007 0.000 2.069 6 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 6 F C 2.617 178.414 175.800 -0.006 0.000 1.113 6 F CA 1.862 59.858 58.000 -0.007 0.000 1.214 6 F CB -0.325 38.672 39.000 -0.005 0.000 0.978 6 F HN -0.006 nan 8.300 nan 0.000 0.474 7 R N 0.120 120.628 120.500 0.013 0.000 2.081 7 R HA -0.179 4.161 4.340 0.000 0.000 0.235 7 R C 2.001 178.220 176.300 -0.135 0.000 1.131 7 R CA 1.484 57.535 56.100 -0.081 0.000 0.960 7 R CB -0.641 29.687 30.300 0.048 0.000 0.856 7 R HN 0.339 nan 8.270 nan 0.000 0.436 8 N N 0.800 119.445 118.700 -0.090 0.000 2.069 8 N HA -0.109 4.631 4.740 0.000 0.000 0.191 8 N C 0.873 176.293 175.510 -0.149 0.000 1.031 8 N CA 1.216 54.198 53.050 -0.113 0.000 0.852 8 N CB -0.531 37.912 38.487 -0.072 0.000 1.018 8 N HN 0.186 nan 8.380 nan 0.000 0.423 12 K N 0.355 120.668 120.400 -0.146 0.000 2.486 12 K HA 0.229 4.549 4.320 0.000 0.000 0.194 12 K C -0.082 176.694 176.600 0.293 0.000 1.033 12 K CA -0.317 55.963 56.287 -0.011 0.000 1.004 12 K CB -0.109 32.408 32.500 0.030 0.000 0.798 12 K HN 0.337 nan 8.250 nan 0.000 0.495 13 F N 1.880 121.875 119.950 0.075 0.000 2.375 13 F HA 0.349 4.876 4.527 0.000 0.000 0.362 13 F C 0.112 176.023 175.800 0.186 0.000 1.129 13 F CA -1.566 56.503 58.000 0.115 0.000 1.154 13 F CB 0.266 39.292 39.000 0.042 0.000 1.205 13 F HN -0.075 nan 8.300 nan 0.000 0.513 14 A N 4.325 127.025 122.820 -0.199 0.000 2.445 14 A HA 0.568 4.888 4.320 0.000 0.000 0.242 14 A C 0.177 177.542 177.584 -0.364 0.000 1.075 14 A CA 0.490 52.452 52.037 -0.125 0.000 0.777 14 A CB -0.006 18.867 19.000 -0.211 0.000 1.013 14 A HN 0.859 nan 8.150 nan 0.000 0.493 15 T N -0.781 113.743 114.554 -0.051 0.000 2.841 15 T HA 0.704 5.054 4.350 0.000 0.000 0.296 15 T C 0.413 175.179 174.700 0.110 0.000 1.166 15 T CA -0.135 61.973 62.100 0.013 0.000 1.007 15 T CB 1.087 70.046 68.868 0.152 0.000 1.253 15 T HN 1.372 nan 8.240 nan 0.000 0.511 16 G N -0.311 108.558 108.800 0.116 0.000 2.525 16 G HA2 0.547 4.507 3.960 0.000 0.000 0.276 16 G HA3 0.547 4.507 3.960 0.000 0.000 0.276 16 G C -0.942 174.049 174.900 0.151 0.000 1.388 16 G CA -0.590 44.587 45.100 0.129 0.000 1.050 16 G HN 1.003 nan 8.290 nan 0.000 0.520 17 V N -0.354 119.628 119.914 0.114 0.000 2.733 17 V HA 0.616 4.736 4.120 0.000 0.000 0.306 17 V C 0.171 176.277 176.094 0.019 0.000 1.084 17 V CA -0.333 62.020 62.300 0.088 0.000 0.905 17 V CB 1.632 33.542 31.823 0.145 0.000 1.010 17 V HN 1.212 nan 8.190 nan 0.000 0.424 18 T N 1.264 115.805 114.554 -0.022 0.000 2.930 18 T HA 0.835 5.185 4.350 0.000 0.000 0.290 18 T C -0.932 173.722 174.700 -0.078 0.000 1.052 18 T CA -0.756 61.288 62.100 -0.093 0.000 1.017 18 T CB 2.008 70.748 68.868 -0.213 0.000 1.137 18 T HN 0.377 nan 8.240 nan 0.000 0.511 19 V N 2.858 122.694 119.914 -0.129 0.000 2.448 19 V HA 0.433 4.553 4.120 0.000 0.000 0.295 19 V C -0.283 175.694 176.094 -0.196 0.000 1.025 19 V CA -1.059 61.120 62.300 -0.201 0.000 0.859 19 V CB 1.338 32.918 31.823 -0.405 0.000 0.988 19 V HN 0.783 nan 8.190 nan 0.000 0.431 20 I N 4.776 125.250 120.570 -0.159 0.000 2.395 20 I HA 0.442 4.612 4.170 0.000 0.000 0.289 20 I C 0.630 176.671 176.117 -0.127 0.000 1.023 20 I CA 0.216 61.449 61.300 -0.112 0.000 1.350 20 I CB 1.269 39.191 38.000 -0.131 0.000 1.409 20 I HN 0.777 nan 8.210 nan 0.000 0.507 21 T N 1.693 116.205 114.554 -0.070 0.000 2.908 21 T HA 0.753 5.103 4.350 0.000 0.000 0.290 21 T C -0.204 174.485 174.700 -0.018 0.000 1.034 21 T CA -0.734 61.320 62.100 -0.076 0.000 1.010 21 T CB 2.727 71.539 68.868 -0.092 0.000 1.068 21 T HN 0.632 nan 8.240 nan 0.000 0.481 22 T N -0.149 114.388 114.554 -0.028 0.000 2.762 22 T HA 0.520 4.870 4.350 0.000 0.000 0.301 22 T C -2.106 172.581 174.700 -0.021 0.000 1.299 22 T CA -0.662 61.431 62.100 -0.011 0.000 1.005 22 T CB 2.062 70.932 68.868 0.003 0.000 1.377 22 T HN 0.874 nan 8.240 nan 0.000 0.504 23 E N 1.825 122.016 120.200 -0.015 0.000 2.234 23 E HA 0.561 4.911 4.350 0.000 0.000 0.266 23 E C -1.941 174.675 176.600 0.025 0.000 0.877 23 E CA -0.736 55.655 56.400 -0.015 0.000 0.758 23 E CB 1.683 31.346 29.700 -0.062 0.000 1.170 23 E HN 0.385 nan 8.360 nan 0.000 0.415 24 L N 5.422 126.689 121.223 0.073 0.000 2.471 24 L HA 0.367 4.707 4.340 0.000 0.000 0.263 24 L C -0.980 175.920 176.870 0.051 0.000 0.985 24 L CA -0.273 54.602 54.840 0.058 0.000 0.868 24 L CB 0.707 42.800 42.059 0.057 0.000 1.203 24 L HN 0.637 nan 8.230 nan 0.000 0.429 25 N N 4.382 123.094 118.700 0.019 0.000 2.671 25 N HA -0.227 4.513 4.740 0.000 0.000 0.261 25 N C 1.034 176.546 175.510 0.003 0.000 1.053 25 N CA 1.215 54.271 53.050 0.010 0.000 0.732 25 N CB -0.736 37.760 38.487 0.015 0.000 0.887 25 N HN 1.176 nan 8.380 nan 0.000 0.546 26 G N -1.106 107.685 108.800 -0.014 0.000 2.640 26 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 26 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 26 G C 0.246 175.108 174.900 -0.064 0.000 1.222 26 G CA 0.704 45.785 45.100 -0.032 0.000 0.729 26 G HN 1.302 nan 8.290 nan 0.000 0.516 27 A N 0.791 123.576 122.820 -0.058 0.000 2.409 27 A HA 0.643 4.963 4.320 0.000 0.000 0.262 27 A C 0.438 177.866 177.584 -0.261 0.000 1.113 27 A CA 0.394 52.337 52.037 -0.158 0.000 0.790 27 A CB 0.920 19.848 19.000 -0.120 0.000 1.046 27 A HN 1.227 nan 8.150 nan 0.000 0.496 28 V N 5.230 124.909 119.914 -0.391 0.000 2.461 28 V HA 0.263 4.383 4.120 0.000 0.000 0.275 28 V C 0.081 175.858 176.094 -0.528 0.000 1.047 28 V CA -0.196 61.833 62.300 -0.451 0.000 0.955 28 V CB 0.528 31.912 31.823 -0.731 0.000 0.988 28 V HN 0.889 nan 8.190 nan 0.000 0.471 29 H N 2.782 121.783 119.070 -0.114 0.000 2.572 29 H HA 0.710 5.266 4.556 0.000 0.000 0.359 29 H C 0.226 175.545 175.328 -0.015 0.000 1.134 29 H CA -0.161 55.879 56.048 -0.014 0.000 1.187 29 H CB 2.503 32.255 29.762 -0.017 0.000 1.597 29 H HN 0.813 nan 8.280 nan 0.000 0.524 33 A N 2.651 125.475 122.820 0.007 0.000 2.455 33 A HA 0.761 5.081 4.320 0.000 0.000 0.300 33 A C 0.419 178.030 177.584 0.045 0.000 1.040 33 A CA -0.792 51.263 52.037 0.030 0.000 0.697 33 A CB 1.109 20.137 19.000 0.047 0.000 1.265 33 A HN 0.780 nan 8.150 nan 0.000 0.407 34 N N 0.982 119.724 118.700 0.070 0.000 2.197 34 N HA 0.139 4.879 4.740 0.000 0.000 0.201 34 N C 0.441 176.075 175.510 0.207 0.000 1.148 34 N CA 0.672 53.802 53.050 0.134 0.000 0.883 34 N CB 0.532 39.092 38.487 0.121 0.000 1.012 34 N HN 0.691 nan 8.380 nan 0.000 0.507 35 A N 0.866 123.791 122.820 0.175 0.000 2.990 35 A HA 0.442 4.762 4.320 0.000 0.000 0.282 35 A C -0.827 176.896 177.584 0.231 0.000 1.688 35 A CA -0.511 51.626 52.037 0.167 0.000 1.391 35 A CB -1.285 17.776 19.000 0.102 0.000 1.112 35 A HN 0.445 nan 8.150 nan 0.000 0.588 39 V N 2.629 122.493 119.914 -0.084 0.000 2.854 39 V HA 0.535 4.655 4.120 0.000 0.000 0.236 39 V C 0.823 176.904 176.094 -0.022 0.000 1.157 39 V CA 0.919 63.188 62.300 -0.051 0.000 1.187 39 V CB 0.891 32.693 31.823 -0.035 0.000 0.949 39 V HN 0.803 nan 8.190 nan 0.000 0.488 40 S N -1.313 114.382 115.700 -0.008 0.000 2.546 40 S HA 0.483 4.953 4.470 0.000 0.000 0.274 40 S C -0.193 174.412 174.600 0.007 0.000 1.121 40 S CA -0.439 57.761 58.200 0.000 0.000 0.887 40 S CB 2.013 65.215 63.200 0.003 0.000 1.094 40 S HN 0.134 nan 8.310 nan 0.000 0.474 41 L N 3.581 124.809 121.223 0.008 0.000 2.221 41 L HA 0.562 4.902 4.340 0.000 0.000 0.202 41 L C -0.098 176.778 176.870 0.010 0.000 1.074 41 L CA 1.337 56.184 54.840 0.011 0.000 0.795 41 L CB -0.143 41.922 42.059 0.011 0.000 0.960 41 L HN 0.655 nan 8.230 nan 0.000 0.458 42 N N 1.465 120.170 118.700 0.008 0.000 2.623 42 N HA 0.375 5.115 4.740 0.000 0.000 0.256 42 N C -2.438 173.076 175.510 0.006 0.000 1.045 42 N CA -0.898 52.156 53.050 0.007 0.000 0.863 42 N CB 1.111 39.601 38.487 0.006 0.000 1.182 42 N HN 0.221 nan 8.380 nan 0.000 0.523 43 P HA 0.262 nan 4.420 nan 0.000 0.277 43 P C -0.499 176.808 177.300 0.011 0.000 1.271 43 P CA -0.417 62.688 63.100 0.008 0.000 0.795 43 P CB 1.522 33.226 31.700 0.008 0.000 1.101 44 K N 0.784 121.191 120.400 0.012 0.000 2.278 44 K HA 0.318 4.638 4.320 0.000 0.000 0.289 44 K C -0.238 176.375 176.600 0.021 0.000 1.080 44 K CA 0.059 56.357 56.287 0.018 0.000 0.934 44 K CB -0.430 32.081 32.500 0.019 0.000 1.093 44 K HN 0.322 nan 8.250 nan 0.000 0.459 45 L N 2.389 123.627 121.223 0.024 0.000 2.341 45 L HA 0.663 5.003 4.340 0.000 0.000 0.267 45 L C -0.462 176.429 176.870 0.034 0.000 1.009 45 L CA -1.242 53.617 54.840 0.031 0.000 0.819 45 L CB 1.860 43.934 42.059 0.026 0.000 1.323 45 L HN 0.198 nan 8.230 nan 0.000 0.425 46 V N 2.136 122.091 119.914 0.067 0.000 3.181 46 V HA 0.612 4.732 4.120 0.000 0.000 0.308 46 V C -1.250 174.917 176.094 0.123 0.000 1.214 46 V CA -0.628 61.714 62.300 0.069 0.000 1.053 46 V CB 3.205 35.164 31.823 0.227 0.000 1.069 46 V HN 0.612 nan 8.190 nan 0.000 0.441 47 L N 2.434 123.686 121.223 0.048 0.000 2.472 47 L HA 0.899 5.240 4.340 0.000 0.000 0.260 47 L C -1.887 175.078 176.870 0.158 0.000 0.963 47 L CA -0.423 54.494 54.840 0.129 0.000 0.829 47 L CB 2.101 44.172 42.059 0.020 0.000 1.348 47 L HN 0.536 nan 8.230 nan 0.000 0.408 48 V N 2.636 122.668 119.914 0.197 0.000 2.914 48 V HA 0.706 4.826 4.120 0.000 0.000 0.314 48 V C -0.871 175.311 176.094 0.146 0.000 1.084 48 V CA -0.158 62.234 62.300 0.153 0.000 0.963 48 V CB 2.526 34.343 31.823 -0.010 0.000 1.025 48 V HN 0.846 nan 8.190 nan 0.000 0.432 49 S N 5.568 121.363 115.700 0.158 0.000 2.596 49 S HA 0.734 5.204 4.470 0.000 0.000 0.318 49 S C -1.024 173.766 174.600 0.316 0.000 1.097 49 S CA -0.487 57.834 58.200 0.202 0.000 1.080 49 S CB 0.672 63.948 63.200 0.125 0.000 0.991 49 S HN 0.551 nan 8.310 nan 0.000 0.471 50 I N 3.861 124.617 120.570 0.309 0.000 2.433 50 I HA 0.467 4.637 4.170 0.000 0.000 0.292 50 I C 0.987 177.020 176.117 -0.139 0.000 1.001 50 I CA -0.607 60.801 61.300 0.180 0.000 1.119 50 I CB 1.883 40.012 38.000 0.214 0.000 1.289 50 I HN 0.744 nan 8.210 nan 0.000 0.438 51 G N 3.541 112.051 108.800 -0.484 0.000 2.441 51 G HA2 0.091 4.052 3.960 0.000 0.000 0.243 51 G HA3 0.091 4.052 3.960 0.000 0.000 0.243 51 G C 0.890 175.595 174.900 -0.325 0.000 1.281 51 G CA -0.290 44.291 45.100 -0.864 0.000 0.854 51 G HN 0.889 nan 8.290 nan 0.000 0.560 52 E N 1.156 121.201 120.200 -0.257 0.000 2.265 52 E HA -0.154 4.196 4.350 0.000 0.000 0.196 52 E C 1.530 178.090 176.600 -0.067 0.000 0.996 52 E CA 1.050 57.387 56.400 -0.104 0.000 0.832 52 E CB 0.012 29.672 29.700 -0.067 0.000 0.756 52 E HN 0.474 nan 8.360 nan 0.000 0.491 53 K N 0.602 120.956 120.400 -0.077 0.000 2.393 53 K HA 0.227 4.547 4.320 0.000 0.000 0.193 53 K C 0.234 176.814 176.600 -0.033 0.000 1.026 53 K CA 0.368 56.631 56.287 -0.041 0.000 1.064 53 K CB 0.748 33.230 32.500 -0.029 0.000 0.833 53 K HN 0.186 nan 8.250 nan 0.000 0.521 54 A N 1.600 124.393 122.820 -0.046 0.000 2.409 54 A HA 0.165 4.485 4.320 0.000 0.000 0.262 54 A C -0.166 177.405 177.584 -0.023 0.000 1.113 54 A CA -0.245 51.776 52.037 -0.026 0.000 0.790 54 A CB 0.215 19.199 19.000 -0.027 0.000 1.046 54 A HN 0.168 nan 8.150 nan 0.000 0.496 58 E N 1.076 121.271 120.200 -0.009 0.000 2.153 58 E HA -0.211 4.139 4.350 0.000 0.000 0.194 58 E C 1.108 177.666 176.600 -0.071 0.000 0.988 58 E CA 1.042 57.431 56.400 -0.017 0.000 0.811 58 E CB -0.218 29.467 29.700 -0.024 0.000 0.746 58 E HN 0.460 nan 8.360 nan 0.000 0.466 59 K N 1.001 121.323 120.400 -0.131 0.000 2.032 59 K HA -0.070 4.250 4.320 0.000 0.000 0.209 59 K C 2.392 178.904 176.600 -0.147 0.000 1.048 59 K CA 1.185 57.371 56.287 -0.168 0.000 0.927 59 K CB -0.418 31.936 32.500 -0.243 0.000 0.712 59 K HN 0.307 nan 8.250 nan 0.000 0.441 60 I N 1.187 121.620 120.570 -0.229 0.000 2.353 60 I HA -0.239 3.931 4.170 0.000 0.000 0.248 60 I C 2.592 178.598 176.117 -0.185 0.000 1.119 60 I CA 0.913 62.025 61.300 -0.314 0.000 1.417 60 I CB -0.257 37.280 38.000 -0.771 0.000 1.078 60 I HN 0.212 nan 8.210 nan 0.000 0.421 61 Q N 0.394 120.145 119.800 -0.081 0.000 2.112 61 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 61 Q C 2.239 178.265 176.000 0.044 0.000 0.987 61 Q CA 1.805 57.665 55.803 0.095 0.000 0.858 61 Q CB -0.066 28.755 28.738 0.138 0.000 0.905 61 Q HN 0.593 nan 8.270 nan 0.000 0.420 62 Q N -0.574 119.225 119.800 -0.001 0.000 2.033 62 Q HA -0.094 4.246 4.340 0.000 0.000 0.196 62 Q C 2.288 178.285 176.000 -0.004 0.000 0.970 62 Q CA 1.532 57.334 55.803 -0.003 0.000 0.828 62 Q CB 0.030 28.757 28.738 -0.018 0.000 0.895 62 Q HN 0.363 nan 8.270 nan 0.000 0.440 63 S N 0.367 116.055 115.700 -0.020 0.000 2.428 63 S HA -0.054 4.416 4.470 0.000 0.000 0.230 63 S C 0.727 175.326 174.600 -0.003 0.000 1.014 63 S CA 0.377 58.569 58.200 -0.013 0.000 0.957 63 S CB 0.041 63.229 63.200 -0.020 0.000 0.784 63 S HN 0.179 nan 8.310 nan 0.000 0.499 64 K N 1.107 121.511 120.400 0.006 0.000 3.069 64 K HA -0.179 4.142 4.320 0.000 0.000 0.267 64 K C -0.356 176.256 176.600 0.020 0.000 1.082 64 K CA 1.479 57.787 56.287 0.035 0.000 0.782 64 K CB -1.965 30.559 32.500 0.041 0.000 1.230 64 K HN 0.909 nan 8.250 nan 0.000 0.488 65 K N -0.746 119.660 120.400 0.010 0.000 2.556 65 K HA 0.584 4.904 4.320 0.000 0.000 0.274 65 K C -0.879 175.751 176.600 0.050 0.000 0.966 65 K CA -1.088 55.181 56.287 -0.030 0.000 0.865 65 K CB 1.968 34.436 32.500 -0.054 0.000 1.444 65 K HN 0.042 nan 8.250 nan 0.000 0.433 66 Y N -2.124 118.143 120.300 -0.054 0.000 2.604 66 Y HA 0.726 5.276 4.550 0.000 0.000 0.331 66 Y C -1.956 173.922 175.900 -0.036 0.000 1.158 66 Y CA -1.120 56.942 58.100 -0.064 0.000 1.056 66 Y CB 1.148 39.553 38.460 -0.090 0.000 1.330 66 Y HN 0.868 nan 8.280 nan 0.000 0.457 67 A N 1.659 124.565 122.820 0.144 0.000 2.340 67 A HA 0.826 5.146 4.320 0.000 0.000 0.331 67 A C -1.531 176.134 177.584 0.134 0.000 1.140 67 A CA -0.935 51.145 52.037 0.072 0.000 0.801 67 A CB 1.434 20.439 19.000 0.009 0.000 1.234 67 A HN 0.813 nan 8.150 nan 0.000 0.469 68 V N 3.255 123.207 119.914 0.063 0.000 2.357 68 V HA 0.285 4.405 4.120 0.000 0.000 0.284 68 V C -0.471 175.543 176.094 -0.133 0.000 1.018 68 V CA -0.824 61.433 62.300 -0.072 0.000 0.841 68 V CB 1.219 32.905 31.823 -0.228 0.000 0.991 68 V HN 0.840 nan 8.190 nan 0.000 0.437 69 N N 5.800 124.415 118.700 -0.140 0.000 2.546 69 N HA 0.453 5.193 4.740 0.000 0.000 0.238 69 N C -0.532 174.898 175.510 -0.133 0.000 0.984 69 N CA -0.330 52.651 53.050 -0.116 0.000 0.935 69 N CB 2.097 40.526 38.487 -0.098 0.000 1.122 69 N HN 0.556 nan 8.380 nan 0.000 0.510 70 I N 2.794 123.286 120.570 -0.129 0.000 2.471 70 I HA 0.097 4.267 4.170 0.000 0.000 0.286 70 I C 0.608 176.696 176.117 -0.049 0.000 1.079 70 I CA -0.241 60.997 61.300 -0.102 0.000 1.398 70 I CB 0.616 38.564 38.000 -0.088 0.000 1.403 70 I HN 0.224 nan 8.210 nan 0.000 0.530 71 L N 6.163 127.370 121.223 -0.026 0.000 2.326 71 L HA 0.251 4.591 4.340 0.000 0.000 0.278 71 L C 0.836 177.710 176.870 0.007 0.000 1.092 71 L CA -0.292 54.544 54.840 -0.007 0.000 0.810 71 L CB 1.242 43.307 42.059 0.009 0.000 1.153 71 L HN 0.721 nan 8.230 nan 0.000 0.439 72 S N 1.674 117.374 115.700 -0.001 0.000 2.614 72 S HA 0.037 4.507 4.470 0.000 0.000 0.265 72 S C 0.803 175.407 174.600 0.006 0.000 1.303 72 S CA -0.367 57.835 58.200 0.004 0.000 1.000 72 S CB 1.253 64.450 63.200 -0.005 0.000 0.935 72 S HN 0.760 nan 8.310 nan 0.000 0.551 73 Q N -0.034 119.774 119.800 0.013 0.000 2.268 73 Q HA -0.189 4.151 4.340 0.000 0.000 0.210 73 Q C 0.343 176.334 176.000 -0.015 0.000 0.988 73 Q CA 1.876 57.686 55.803 0.011 0.000 0.883 73 Q CB -0.217 28.530 28.738 0.015 0.000 0.911 73 Q HN 0.744 nan 8.270 nan 0.000 0.430 74 D N -0.480 119.907 120.400 -0.021 0.000 2.328 74 D HA -0.011 4.629 4.640 0.000 0.000 0.226 74 D C 0.227 176.498 176.300 -0.048 0.000 1.066 74 D CA 0.487 54.467 54.000 -0.033 0.000 0.861 74 D CB 0.363 41.148 40.800 -0.026 0.000 0.912 74 D HN 0.342 nan 8.370 nan 0.000 0.521 75 Q N -0.218 119.550 119.800 -0.054 0.000 2.135 75 Q HA 0.131 4.471 4.340 0.000 0.000 0.231 75 Q C 1.445 177.387 176.000 -0.096 0.000 0.817 75 Q CA -0.175 55.595 55.803 -0.056 0.000 1.073 75 Q CB 0.994 29.715 28.738 -0.027 0.000 1.176 75 Q HN 0.021 nan 8.270 nan 0.000 0.478 76 K N 0.502 120.799 120.400 -0.172 0.000 2.074 76 K HA -0.162 4.158 4.320 0.000 0.000 0.209 76 K C 1.636 178.079 176.600 -0.262 0.000 1.048 76 K CA 1.391 57.465 56.287 -0.356 0.000 0.926 76 K CB 0.105 32.345 32.500 -0.433 0.000 0.713 76 K HN 0.083 nan 8.250 nan 0.000 0.444 77 V N 1.625 121.446 119.914 -0.156 0.000 2.343 77 V HA -0.260 3.860 4.120 0.000 0.000 0.247 77 V C 2.265 178.313 176.094 -0.077 0.000 1.051 77 V CA 1.624 63.858 62.300 -0.108 0.000 1.036 77 V CB -0.378 31.392 31.823 -0.088 0.000 0.654 77 V HN 0.346 nan 8.190 nan 0.000 0.451 78 L N -0.257 120.944 121.223 -0.036 0.000 2.012 78 L HA -0.118 4.222 4.340 0.000 0.000 0.210 78 L C 1.922 178.889 176.870 0.162 0.000 1.073 78 L CA 1.175 56.057 54.840 0.071 0.000 0.748 78 L CB -0.615 41.526 42.059 0.136 0.000 0.891 78 L HN 0.386 nan 8.230 nan 0.000 0.431 82 F N 1.533 121.493 119.950 0.017 0.000 2.802 82 F HA 0.452 4.979 4.527 0.000 0.000 0.300 82 F C 1.754 177.568 175.800 0.023 0.000 1.168 82 F CA 0.859 58.877 58.000 0.029 0.000 1.433 82 F CB 0.184 39.206 39.000 0.036 0.000 1.115 82 F HN 0.261 nan 8.300 nan 0.000 0.582 83 A N -0.431 122.468 122.820 0.133 0.000 2.387 83 A HA 0.503 4.823 4.320 0.000 0.000 0.234 83 A C 1.890 179.506 177.584 0.053 0.000 1.253 83 A CA 0.489 52.577 52.037 0.085 0.000 0.894 83 A CB -0.831 18.208 19.000 0.064 0.000 0.963 83 A HN 0.456 nan 8.150 nan 0.000 0.508 84 G N -0.426 108.394 108.800 0.034 0.000 2.198 84 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 84 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 84 G C 0.515 175.421 174.900 0.010 0.000 1.025 84 G CA 0.721 45.830 45.100 0.015 0.000 0.769 84 G HN 0.588 nan 8.290 nan 0.000 0.507 85 Q N -1.094 118.711 119.800 0.009 0.000 2.356 85 Q HA 0.385 4.725 4.340 0.000 0.000 0.205 85 Q C 1.099 177.099 176.000 0.001 0.000 0.901 85 Q CA 0.174 55.987 55.803 0.018 0.000 0.938 85 Q CB 0.503 29.268 28.738 0.046 0.000 1.081 85 Q HN 0.620 nan 8.270 nan 0.000 0.517 86 L N 0.804 122.012 121.223 -0.025 0.000 2.309 86 L HA 0.218 4.558 4.340 0.000 0.000 0.282 86 L C 1.215 178.066 176.870 -0.032 0.000 1.036 86 L CA -0.513 54.306 54.840 -0.035 0.000 0.806 86 L CB 1.223 43.243 42.059 -0.065 0.000 1.220 86 L HN 0.058 nan 8.230 nan 0.000 0.429 87 E N 1.709 121.895 120.200 -0.024 0.000 2.110 87 E HA -0.162 4.188 4.350 0.000 0.000 0.193 87 E C 0.343 176.927 176.600 -0.026 0.000 0.988 87 E CA 1.300 57.688 56.400 -0.019 0.000 0.804 87 E CB 0.210 29.901 29.700 -0.014 0.000 0.745 87 E HN 0.380 nan 8.360 nan 0.000 0.458 88 K N 1.237 121.615 120.400 -0.036 0.000 2.463 88 K HA 0.298 4.618 4.320 0.000 0.000 0.255 88 K C -2.869 173.693 176.600 -0.063 0.000 0.942 88 K CA -1.937 54.326 56.287 -0.041 0.000 0.814 88 K CB 1.893 34.374 32.500 -0.033 0.000 1.122 88 K HN -0.308 nan 8.250 nan 0.000 0.425 89 P HA -0.050 nan 4.420 nan 0.000 0.268 89 P C -0.507 176.727 177.300 -0.111 0.000 1.204 89 P CA -0.649 62.381 63.100 -0.116 0.000 0.768 89 P CB 0.654 32.293 31.700 -0.102 0.000 0.842 90 V N -0.156 119.669 119.914 -0.149 0.000 3.133 90 V HA 0.287 4.407 4.120 0.000 0.000 0.305 90 V C 0.189 176.216 176.094 -0.112 0.000 1.084 90 V CA -0.583 61.644 62.300 -0.121 0.000 1.089 90 V CB 0.963 32.710 31.823 -0.125 0.000 1.073 90 V HN 0.393 nan 8.190 nan 0.000 0.477 91 D N 2.029 122.381 120.400 -0.080 0.000 2.365 91 D HA 0.391 5.031 4.640 0.000 0.000 0.237 91 D C -0.364 175.879 176.300 -0.095 0.000 1.190 91 D CA -0.030 53.936 54.000 -0.056 0.000 0.867 91 D CB 0.837 41.615 40.800 -0.036 0.000 1.050 91 D HN 0.588 nan 8.370 nan 0.000 0.491 92 V N 4.636 124.473 119.914 -0.130 0.000 2.509 92 V HA 0.199 4.319 4.120 0.000 0.000 0.284 92 V C 0.318 176.143 176.094 -0.448 0.000 1.047 92 V CA -0.775 61.333 62.300 -0.320 0.000 0.952 92 V CB 1.576 33.147 31.823 -0.421 0.000 0.988 92 V HN 0.484 nan 8.190 nan 0.000 0.469 93 Q N 4.435 124.004 119.800 -0.385 0.000 2.361 93 Q HA 0.406 4.746 4.340 0.000 0.000 0.250 93 Q C -1.000 174.792 176.000 -0.347 0.000 1.023 93 Q CA 0.191 55.839 55.803 -0.260 0.000 0.915 93 Q CB 0.693 29.352 28.738 -0.132 0.000 1.238 93 Q HN 0.570 nan 8.270 nan 0.000 0.451 94 F N 1.688 121.650 119.950 0.020 0.000 2.425 94 F HA 0.271 4.798 4.527 0.000 0.000 0.331 94 F C 1.108 176.908 175.800 -0.000 0.000 1.085 94 F CA -0.589 57.416 58.000 0.009 0.000 1.028 94 F CB 1.390 40.395 39.000 0.008 0.000 1.177 94 F HN 0.461 nan 8.300 nan 0.000 0.487 95 E N 0.150 120.470 120.200 0.199 0.000 2.504 95 E HA 0.564 4.915 4.350 0.000 0.000 0.235 95 E C -1.486 175.168 176.600 0.091 0.000 0.827 95 E CA -1.108 55.356 56.400 0.107 0.000 0.903 95 E CB 1.827 31.562 29.700 0.058 0.000 1.622 95 E HN 0.551 nan 8.360 nan 0.000 0.392 96 E N 0.021 120.250 120.200 0.048 0.000 2.272 96 E HA 0.514 4.864 4.350 0.000 0.000 0.269 96 E C -2.046 174.563 176.600 0.014 0.000 0.877 96 E CA -0.830 55.585 56.400 0.025 0.000 0.755 96 E CB 2.037 31.746 29.700 0.015 0.000 1.192 96 E HN 0.342 nan 8.360 nan 0.000 0.422 97 L N 2.909 124.134 121.223 0.004 0.000 2.562 97 L HA 0.484 4.824 4.340 0.000 0.000 0.266 97 L C 0.108 176.970 176.870 -0.013 0.000 0.949 97 L CA 0.572 55.410 54.840 -0.002 0.000 0.879 97 L CB 1.813 43.872 42.059 -0.000 0.000 1.278 97 L HN 0.671 nan 8.230 nan 0.000 0.404 98 G N 3.229 112.021 108.800 -0.014 0.000 2.341 98 G HA2 0.041 4.001 3.960 0.000 0.000 0.292 98 G HA3 0.041 4.001 3.960 0.000 0.000 0.292 98 G C 1.080 175.965 174.900 -0.025 0.000 1.021 98 G CA 0.967 46.055 45.100 -0.021 0.000 0.905 98 G HN 2.228 nan 8.290 nan 0.000 0.508 99 G N -2.492 106.297 108.800 -0.020 0.000 2.179 99 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 99 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 99 G C 0.272 175.154 174.900 -0.029 0.000 0.977 99 G CA 0.721 45.808 45.100 -0.022 0.000 0.641 99 G HN 1.376 nan 8.290 nan 0.000 0.533 100 L N 1.823 123.028 121.223 -0.030 0.000 2.334 100 L HA 0.574 4.914 4.340 0.000 0.000 0.276 100 L C -1.887 174.963 176.870 -0.034 0.000 1.014 100 L CA -2.516 52.301 54.840 -0.037 0.000 0.815 100 L CB 2.088 44.126 42.059 -0.036 0.000 1.268 100 L HN -0.129 nan 8.230 nan 0.000 0.428 101 P HA 0.143 nan 4.420 nan 0.000 0.271 101 P C -1.072 176.241 177.300 0.022 0.000 1.220 101 P CA -0.091 62.965 63.100 -0.072 0.000 0.768 101 P CB 1.057 32.575 31.700 -0.303 0.000 0.848 102 V N 1.513 121.504 119.914 0.128 0.000 3.040 102 V HA 0.564 4.684 4.120 0.000 0.000 0.312 102 V C -0.009 176.206 176.094 0.203 0.000 1.115 102 V CA -1.353 61.021 62.300 0.125 0.000 0.998 102 V CB 1.961 33.813 31.823 0.049 0.000 1.042 102 V HN 0.260 nan 8.190 nan 0.000 0.433 103 I N 2.044 122.669 120.570 0.091 0.000 2.342 103 I HA 0.350 4.521 4.170 0.000 0.000 0.291 103 I C 0.599 176.700 176.117 -0.027 0.000 1.010 103 I CA -0.286 61.009 61.300 -0.008 0.000 1.308 103 I CB 1.152 39.112 38.000 -0.067 0.000 1.400 103 I HN 0.720 nan 8.210 nan 0.000 0.488 104 K N 5.792 126.161 120.400 -0.051 0.000 2.489 104 K HA -0.063 4.257 4.320 0.000 0.000 0.278 104 K C -0.000 176.576 176.600 -0.039 0.000 1.000 104 K CA 0.408 56.674 56.287 -0.036 0.000 1.012 104 K CB 0.320 32.794 32.500 -0.044 0.000 0.903 104 K HN 0.658 nan 8.250 nan 0.000 0.485 105 D N -0.067 120.318 120.400 -0.025 0.000 3.046 105 D HA -0.196 4.444 4.640 0.000 0.000 0.210 105 D C -0.334 175.953 176.300 -0.023 0.000 1.124 105 D CA 1.310 55.296 54.000 -0.023 0.000 0.986 105 D CB -1.426 39.358 40.800 -0.027 0.000 1.118 105 D HN 0.692 nan 8.370 nan 0.000 0.416 106 A N 0.183 122.988 122.820 -0.025 0.000 2.507 106 A HA 0.239 4.559 4.320 0.000 0.000 0.235 106 A C 1.627 179.200 177.584 -0.018 0.000 1.070 106 A CA 0.315 52.337 52.037 -0.025 0.000 0.768 106 A CB 0.275 19.256 19.000 -0.032 0.000 1.011 106 A HN 0.205 nan 8.150 nan 0.000 0.502 107 L N 1.647 122.860 121.223 -0.016 0.000 2.043 107 L HA 0.146 4.486 4.340 0.000 0.000 0.212 107 L C 0.972 177.837 176.870 -0.009 0.000 1.075 107 L CA 2.673 57.508 54.840 -0.008 0.000 0.752 107 L CB -0.816 41.242 42.059 -0.002 0.000 0.891 107 L HN 1.082 nan 8.230 nan 0.000 0.432 108 A N -1.406 121.402 122.820 -0.019 0.000 2.594 108 A HA 0.713 5.033 4.320 0.000 0.000 0.295 108 A C -1.266 176.299 177.584 -0.032 0.000 1.071 108 A CA -0.633 51.393 52.037 -0.017 0.000 0.685 108 A CB 1.058 20.053 19.000 -0.007 0.000 1.285 108 A HN 0.275 nan 8.150 nan 0.000 0.405 109 Q N 0.277 120.065 119.800 -0.021 0.000 2.323 109 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 109 Q C -1.548 174.444 176.000 -0.014 0.000 1.048 109 Q CA -0.230 55.559 55.803 -0.024 0.000 0.792 109 Q CB 2.716 31.448 28.738 -0.011 0.000 1.280 109 Q HN 0.609 nan 8.270 nan 0.000 0.441 110 I N 1.448 122.008 120.570 -0.018 0.000 2.497 110 I HA 0.298 4.468 4.170 0.000 0.000 0.284 110 I C -0.731 175.378 176.117 -0.013 0.000 1.060 110 I CA -0.424 60.878 61.300 0.003 0.000 1.071 110 I CB 2.110 40.132 38.000 0.037 0.000 1.216 110 I HN 0.443 nan 8.210 nan 0.000 0.442 111 S N 4.439 120.120 115.700 -0.032 0.000 2.508 111 S HA 0.643 5.113 4.470 0.000 0.000 0.284 111 S C -0.634 173.890 174.600 -0.126 0.000 1.192 111 S CA -0.505 57.652 58.200 -0.072 0.000 1.070 111 S CB 1.226 64.395 63.200 -0.051 0.000 1.004 111 S HN 0.616 nan 8.310 nan 0.000 0.493 112 C N 2.682 121.833 119.300 -0.248 0.000 2.797 112 C HA 0.575 5.035 4.460 0.000 0.000 0.306 112 C C -0.782 174.011 174.990 -0.329 0.000 1.207 112 C CA -1.127 57.679 59.018 -0.352 0.000 1.507 112 C CB 1.798 29.119 27.740 -0.699 0.000 2.028 112 C HN 0.677 nan 8.230 nan 0.000 0.475 113 Q N 1.423 121.098 119.800 -0.208 0.000 2.293 113 Q HA 0.429 4.769 4.340 0.000 0.000 0.261 113 Q C -0.572 175.377 176.000 -0.085 0.000 0.960 113 Q CA -0.384 55.344 55.803 -0.126 0.000 0.882 113 Q CB 1.925 30.626 28.738 -0.062 0.000 1.275 113 Q HN 0.619 nan 8.270 nan 0.000 0.445 114 V N 3.396 123.303 119.914 -0.011 0.000 2.485 114 V HA -0.006 4.114 4.120 0.000 0.000 0.287 114 V C 1.334 177.485 176.094 0.095 0.000 1.022 114 V CA 0.288 62.659 62.300 0.119 0.000 1.067 114 V CB 0.481 32.443 31.823 0.231 0.000 0.967 114 V HN 0.726 nan 8.190 nan 0.000 0.479 115 V N 1.320 121.294 119.914 0.099 0.000 3.645 115 V HA 0.408 4.528 4.120 0.000 0.000 0.275 115 V C 0.514 176.651 176.094 0.072 0.000 1.356 115 V CA 0.299 62.640 62.300 0.068 0.000 1.051 115 V CB -0.459 31.389 31.823 0.042 0.000 0.828 115 V HN 0.840 nan 8.190 nan 0.000 0.441 116 N N -0.212 118.547 118.700 0.098 0.000 2.405 116 N HA 0.392 5.132 4.740 0.000 0.000 0.274 116 N C -1.741 173.804 175.510 0.057 0.000 1.170 116 N CA -0.485 52.603 53.050 0.064 0.000 0.848 116 N CB 2.491 40.999 38.487 0.036 0.000 1.629 116 N HN 0.327 nan 8.380 nan 0.000 0.481 117 E N 1.572 121.764 120.200 -0.015 0.000 2.224 117 E HA 0.424 4.774 4.350 0.000 0.000 0.265 117 E C -1.409 175.098 176.600 -0.156 0.000 0.878 117 E CA -0.755 55.550 56.400 -0.160 0.000 0.759 117 E CB 2.591 32.205 29.700 -0.144 0.000 1.164 117 E HN 0.164 nan 8.360 nan 0.000 0.414 118 V N 3.600 123.391 119.914 -0.204 0.000 2.447 118 V HA 0.176 4.296 4.120 0.000 0.000 0.292 118 V C -0.136 175.869 176.094 -0.149 0.000 1.021 118 V CA -0.827 61.394 62.300 -0.131 0.000 0.850 118 V CB 1.572 33.346 31.823 -0.082 0.000 1.005 118 V HN 0.664 nan 8.190 nan 0.000 0.426 119 Q N 2.923 122.654 119.800 -0.115 0.000 2.337 119 Q HA 0.577 4.918 4.340 0.000 0.000 0.270 119 Q C -0.149 175.822 176.000 -0.049 0.000 1.002 119 Q CA -0.014 55.738 55.803 -0.084 0.000 0.888 119 Q CB 1.217 29.918 28.738 -0.062 0.000 1.222 119 Q HN 0.960 nan 8.270 nan 0.000 0.400 120 A N 4.022 126.829 122.820 -0.022 0.000 2.679 120 A HA 0.584 4.904 4.320 0.000 0.000 0.288 120 A C 0.271 177.867 177.584 0.020 0.000 1.160 120 A CA 0.077 52.110 52.037 -0.007 0.000 0.763 120 A CB 0.510 19.504 19.000 -0.010 0.000 1.270 120 A HN 1.089 nan 8.150 nan 0.000 0.417 121 G N 2.345 111.149 108.800 0.006 0.000 2.634 121 G HA2 -0.381 3.579 3.960 0.000 0.000 0.309 121 G HA3 -0.381 3.579 3.960 0.000 0.000 0.309 121 G C 0.747 175.674 174.900 0.046 0.000 1.265 121 G CA 1.025 46.133 45.100 0.014 0.000 0.998 121 G HN 0.669 nan 8.290 nan 0.000 0.551 122 D N 0.765 121.220 120.400 0.092 0.000 2.280 122 D HA 0.030 4.670 4.640 0.000 0.000 0.206 122 D C 1.140 177.522 176.300 0.136 0.000 0.988 122 D CA 1.800 55.891 54.000 0.153 0.000 0.886 122 D CB -0.097 40.901 40.800 0.330 0.000 0.914 122 D HN 0.549 nan 8.370 nan 0.000 0.473 123 H N -2.675 116.392 119.070 -0.005 0.000 2.894 123 H HA 0.493 5.049 4.556 0.000 0.000 0.368 123 H C -0.588 174.713 175.328 -0.046 0.000 1.181 123 H CA -0.579 55.467 56.048 -0.002 0.000 1.146 123 H CB 1.872 31.643 29.762 0.016 0.000 1.839 123 H HN -0.359 nan 8.280 nan 0.000 0.557 124 T N 2.281 116.852 114.554 0.029 0.000 2.807 124 T HA 0.409 4.759 4.350 0.000 0.000 0.279 124 T C -0.358 174.217 174.700 -0.209 0.000 0.993 124 T CA -0.789 61.209 62.100 -0.170 0.000 0.970 124 T CB 0.504 69.167 68.868 -0.341 0.000 0.950 124 T HN 0.226 nan 8.240 nan 0.000 0.441 125 L N 3.712 124.796 121.223 -0.233 0.000 2.281 125 L HA 0.468 4.808 4.340 0.000 0.000 0.285 125 L C -0.732 175.959 176.870 -0.298 0.000 1.074 125 L CA -0.540 54.209 54.840 -0.150 0.000 0.817 125 L CB 0.056 42.072 42.059 -0.071 0.000 1.168 125 L HN 0.568 nan 8.230 nan 0.000 0.434 126 F N 4.096 124.071 119.950 0.042 0.000 2.334 126 F HA 0.426 4.953 4.527 0.000 0.000 0.367 126 F C 0.425 176.339 175.800 0.190 0.000 1.115 126 F CA -0.393 57.667 58.000 0.101 0.000 1.116 126 F CB 0.839 39.879 39.000 0.066 0.000 1.230 126 F HN 0.288 nan 8.300 nan 0.000 0.484 127 I N 2.984 123.725 120.570 0.285 0.000 2.371 127 I HA 0.459 4.629 4.170 0.000 0.000 0.290 127 I C 0.669 176.941 176.117 0.259 0.000 1.028 127 I CA -0.053 61.384 61.300 0.228 0.000 1.345 127 I CB 0.887 38.953 38.000 0.109 0.000 1.407 127 I HN 0.681 nan 8.210 nan 0.000 0.501 128 G N 4.690 113.626 108.800 0.227 0.000 2.590 128 G HA2 0.400 4.360 3.960 0.000 0.000 0.310 128 G HA3 0.400 4.360 3.960 0.000 0.000 0.310 128 G C -1.157 173.744 174.900 0.001 0.000 1.347 128 G CA -0.460 44.667 45.100 0.045 0.000 0.963 128 G HN 0.617 nan 8.290 nan 0.000 0.494 129 E N 1.895 122.077 120.200 -0.030 0.000 2.259 129 E HA 0.357 4.707 4.350 0.000 0.000 0.281 129 E C -0.131 176.439 176.600 -0.050 0.000 1.037 129 E CA -0.534 55.853 56.400 -0.022 0.000 0.854 129 E CB 1.139 30.832 29.700 -0.012 0.000 1.051 129 E HN 0.187 nan 8.360 nan 0.000 0.409 130 V N 4.927 124.828 119.914 -0.022 0.000 2.508 130 V HA 0.027 4.147 4.120 0.000 0.000 0.281 130 V C 1.339 177.420 176.094 -0.022 0.000 1.041 130 V CA 0.564 62.851 62.300 -0.022 0.000 1.016 130 V CB 0.915 32.749 31.823 0.018 0.000 0.984 130 V HN 0.980 nan 8.190 nan 0.000 0.478 131 T N 0.187 114.720 114.554 -0.034 0.000 3.034 131 T HA 0.221 4.571 4.350 0.000 0.000 0.248 131 T C 0.162 174.853 174.700 -0.015 0.000 1.040 131 T CA 0.113 62.198 62.100 -0.025 0.000 1.107 131 T CB 0.201 69.049 68.868 -0.033 0.000 0.932 131 T HN 0.634 nan 8.240 nan 0.000 0.474 132 D N -0.387 120.004 120.400 -0.015 0.000 2.837 132 D HA 0.675 5.315 4.640 0.000 0.000 0.220 132 D C -1.553 174.745 176.300 -0.002 0.000 1.236 132 D CA -0.458 53.537 54.000 -0.008 0.000 0.838 132 D CB 2.393 43.186 40.800 -0.012 0.000 1.647 132 D HN 0.218 nan 8.370 nan 0.000 0.486 133 I N 1.283 121.855 120.570 0.004 0.000 2.686 133 I HA 0.436 4.606 4.170 0.000 0.000 0.295 133 I C -1.036 175.085 176.117 0.007 0.000 1.114 133 I CA -0.738 60.568 61.300 0.010 0.000 1.038 133 I CB 2.125 40.137 38.000 0.019 0.000 1.238 133 I HN 0.078 nan 8.210 nan 0.000 0.420 134 K N 5.656 126.060 120.400 0.006 0.000 2.443 134 K HA 0.729 5.049 4.320 0.000 0.000 0.252 134 K C -1.644 174.959 176.600 0.005 0.000 0.933 134 K CA -0.248 56.042 56.287 0.005 0.000 0.792 134 K CB 1.936 34.437 32.500 0.003 0.000 1.185 134 K HN 0.424 nan 8.250 nan 0.000 0.425 135 I N 2.247 122.822 120.570 0.007 0.000 2.689 135 I HA 0.469 4.639 4.170 0.000 0.000 0.299 135 I C -0.119 176.001 176.117 0.006 0.000 1.059 135 I CA -0.605 60.700 61.300 0.008 0.000 1.055 135 I CB 2.401 40.410 38.000 0.014 0.000 1.243 135 I HN 0.753 nan 8.210 nan 0.000 0.425 136 T N -0.138 114.419 114.554 0.005 0.000 2.888 136 T HA 0.451 4.801 4.350 0.000 0.000 0.288 136 T C -0.093 174.610 174.700 0.006 0.000 1.063 136 T CA -0.703 61.399 62.100 0.004 0.000 1.010 136 T CB 1.969 70.837 68.868 0.000 0.000 1.214 136 T HN 0.404 nan 8.240 nan 0.000 0.533 137 E N 0.690 120.893 120.200 0.005 0.000 2.411 137 E HA 0.200 4.550 4.350 0.000 0.000 0.204 137 E C 0.064 176.667 176.600 0.005 0.000 1.059 137 E CA -0.156 56.247 56.400 0.006 0.000 1.112 137 E CB 0.248 29.951 29.700 0.005 0.000 1.168 137 E HN 0.596 nan 8.360 nan 0.000 0.445 138 Q N 0.423 120.226 119.800 0.005 0.000 2.382 138 Q HA 0.139 4.479 4.340 0.000 0.000 0.229 138 Q C -0.141 175.864 176.000 0.009 0.000 1.006 138 Q CA -0.270 55.536 55.803 0.004 0.000 0.916 138 Q CB 0.876 29.615 28.738 0.001 0.000 1.235 138 Q HN 0.029 nan 8.270 nan 0.000 0.512 139 D N 1.973 122.379 120.400 0.009 0.000 2.304 139 D HA 0.240 4.880 4.640 0.000 0.000 0.247 139 D C -2.228 174.085 176.300 0.021 0.000 1.089 139 D CA -1.302 52.707 54.000 0.015 0.000 0.910 139 D CB 0.806 41.614 40.800 0.014 0.000 1.199 139 D HN 0.249 nan 8.370 nan 0.000 0.426 140 P HA 0.209 nan 4.420 nan 0.000 0.290 140 P C -0.419 176.920 177.300 0.065 0.000 1.275 140 P CA -0.831 62.295 63.100 0.043 0.000 0.841 140 P CB 1.074 32.802 31.700 0.046 0.000 1.042 141 L N 3.207 124.477 121.223 0.077 0.000 2.455 141 L HA 0.196 4.536 4.340 0.000 0.000 0.272 141 L C -0.444 176.541 176.870 0.191 0.000 1.174 141 L CA 0.385 55.303 54.840 0.130 0.000 0.869 141 L CB -0.574 41.555 42.059 0.117 0.000 1.130 141 L HN 0.243 nan 8.230 nan 0.000 0.474 142 L N 4.779 126.159 121.223 0.261 0.000 2.319 142 L HA 0.538 4.878 4.340 0.000 0.000 0.267 142 L C -1.146 175.989 176.870 0.442 0.000 1.011 142 L CA -0.711 54.298 54.840 0.281 0.000 0.818 142 L CB 1.829 44.008 42.059 0.201 0.000 1.316 142 L HN 0.475 nan 8.230 nan 0.000 0.432 143 F N 2.271 122.326 119.950 0.174 0.000 2.557 143 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 143 F C -1.273 174.642 175.800 0.192 0.000 1.141 143 F CA -0.804 57.269 58.000 0.122 0.000 0.922 143 F CB 1.631 40.636 39.000 0.009 0.000 1.194 143 F HN 0.219 nan 8.300 nan 0.000 0.443 144 F N 4.081 123.782 119.950 -0.416 0.000 2.604 144 F HA 0.396 4.923 4.527 -0.000 0.000 0.316 144 F C 0.293 175.862 175.800 -0.385 0.000 1.136 144 F CA -0.566 57.242 58.000 -0.319 0.000 0.989 144 F CB 1.899 40.723 39.000 -0.294 0.000 1.258 144 F HN 0.374 nan 8.300 nan 0.000 0.451 145 S N 3.922 118.936 115.700 -1.143 0.000 3.521 145 S HA -0.088 4.382 4.470 0.000 0.000 0.362 145 S C 1.088 175.342 174.600 -0.577 0.000 1.044 145 S CA 1.818 59.479 58.200 -0.899 0.000 1.091 145 S CB -1.640 60.953 63.200 -1.012 0.000 0.908 145 S HN 2.444 nan 8.310 nan 0.000 0.473 146 G N -0.571 107.792 108.800 -0.727 0.000 2.179 146 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 146 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 146 G C -0.172 174.324 174.900 -0.674 0.000 0.977 146 G CA 0.805 45.559 45.100 -0.577 0.000 0.641 146 G HN 0.680 nan 8.290 nan 0.000 0.533 147 K N -0.817 119.061 120.400 -0.871 0.000 2.435 147 K HA 0.558 4.878 4.320 0.000 0.000 0.251 147 K C -0.721 175.588 176.600 -0.486 0.000 0.954 147 K CA -1.034 54.951 56.287 -0.503 0.000 0.820 147 K CB 1.522 33.854 32.500 -0.279 0.000 1.292 147 K HN 0.051 nan 8.250 nan 0.000 0.436 148 Y N 1.390 121.681 120.300 -0.015 0.000 2.397 148 Y HA 0.131 4.681 4.550 0.000 0.000 0.335 148 Y C 0.878 176.658 175.900 -0.201 0.000 1.213 148 Y CA 0.558 58.711 58.100 0.088 0.000 1.391 148 Y CB 0.500 39.034 38.460 0.124 0.000 1.293 148 Y HN 0.364 nan 8.280 nan 0.000 0.557 149 H N 0.547 119.775 119.070 0.264 0.000 2.966 149 H HA 0.414 4.970 4.556 0.000 0.000 0.330 149 H C -1.151 174.245 175.328 0.113 0.000 1.292 149 H CA -0.989 55.143 56.048 0.140 0.000 1.127 149 H CB 2.118 31.933 29.762 0.088 0.000 1.863 149 H HN 0.604 nan 8.280 nan 0.000 0.543 150 Q N 0.681 120.610 119.800 0.214 0.000 2.451 150 Q HA 0.433 4.773 4.340 0.000 0.000 0.281 150 Q C -0.447 175.594 176.000 0.068 0.000 1.099 150 Q CA -1.000 54.872 55.803 0.115 0.000 0.806 150 Q CB 3.131 31.916 28.738 0.078 0.000 1.419 150 Q HN 0.321 nan 8.270 nan 0.000 0.427 151 L N 1.328 122.571 121.223 0.034 0.000 2.461 151 L HA 0.239 4.580 4.340 0.000 0.000 0.272 151 L C 0.334 177.205 176.870 0.001 0.000 1.197 151 L CA -0.347 54.493 54.840 0.001 0.000 0.836 151 L CB 0.383 42.441 42.059 -0.002 0.000 1.105 151 L HN 0.692 nan 8.230 nan 0.000 0.477 152 A N 3.803 126.613 122.820 -0.017 0.000 2.488 152 A HA 0.239 4.559 4.320 0.000 0.000 0.249 152 A C -0.030 177.548 177.584 -0.009 0.000 1.083 152 A CA -0.028 52.002 52.037 -0.013 0.000 0.768 152 A CB 0.278 19.263 19.000 -0.026 0.000 1.017 152 A HN 0.811 nan 8.150 nan 0.000 0.496 153 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481