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_C 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 0.000 176.345 176.300 0.075 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.826 40.800 0.044 0.000 0.688 3 D N 0.653 121.090 120.400 0.062 0.000 2.149 3 D HA -0.133 4.502 4.640 -0.007 0.000 0.198 3 D C 1.853 178.237 176.300 0.139 0.000 0.990 3 D CA 0.968 55.028 54.000 0.100 0.000 0.839 3 D CB 0.236 41.074 40.800 0.064 0.000 0.948 3 D HN 0.342 nan 8.370 nan 0.000 0.460 4 R N -0.027 120.524 120.500 0.085 0.000 2.073 4 R HA -0.129 4.207 4.340 -0.007 0.000 0.234 4 R C 2.222 178.557 176.300 0.058 0.000 1.134 4 R CA 0.909 57.046 56.100 0.061 0.000 0.952 4 R CB -0.439 29.883 30.300 0.035 0.000 0.850 4 R HN 0.136 nan 8.270 nan 0.000 0.433 5 L N 0.187 121.451 121.223 0.069 0.000 2.046 5 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 5 L C 1.971 178.887 176.870 0.077 0.000 1.077 5 L CA 1.677 56.550 54.840 0.056 0.000 0.747 5 L CB -0.732 41.362 42.059 0.059 0.000 0.896 5 L HN 0.224 nan 8.230 nan 0.000 0.432 6 F N 0.445 120.391 119.950 -0.007 0.000 2.069 6 F HA -0.241 4.282 4.527 -0.007 0.000 0.298 6 F C 2.614 178.410 175.800 -0.007 0.000 1.113 6 F CA 1.884 59.879 58.000 -0.007 0.000 1.214 6 F CB -0.320 38.676 39.000 -0.006 0.000 0.978 6 F HN -0.005 nan 8.300 nan 0.000 0.474 7 R N 0.099 120.605 120.500 0.010 0.000 2.081 7 R HA -0.178 4.158 4.340 -0.007 0.000 0.235 7 R C 1.990 178.206 176.300 -0.139 0.000 1.131 7 R CA 1.475 57.526 56.100 -0.081 0.000 0.960 7 R CB -0.606 29.722 30.300 0.047 0.000 0.856 7 R HN 0.334 nan 8.270 nan 0.000 0.436 8 N N 0.736 119.378 118.700 -0.097 0.000 2.104 8 N HA -0.095 4.641 4.740 -0.007 0.000 0.190 8 N C 0.810 176.227 175.510 -0.154 0.000 1.024 8 N CA 1.163 54.143 53.050 -0.117 0.000 0.853 8 N CB -0.456 37.985 38.487 -0.077 0.000 1.008 8 N HN 0.184 nan 8.380 nan 0.000 0.424 12 K N 0.369 120.679 120.400 -0.150 0.000 2.439 12 K HA 0.194 4.510 4.320 -0.007 0.000 0.197 12 K C 0.021 176.796 176.600 0.292 0.000 1.041 12 K CA -0.280 56.009 56.287 0.003 0.000 0.970 12 K CB -0.134 32.390 32.500 0.040 0.000 0.773 12 K HN 0.347 nan 8.250 nan 0.000 0.479 13 F N 2.020 122.014 119.950 0.074 0.000 2.375 13 F HA 0.319 4.842 4.527 -0.006 0.000 0.362 13 F C 0.178 176.090 175.800 0.187 0.000 1.129 13 F CA -1.461 56.607 58.000 0.113 0.000 1.154 13 F CB 0.224 39.248 39.000 0.040 0.000 1.205 13 F HN -0.065 nan 8.300 nan 0.000 0.513 14 A N 4.365 127.056 122.820 -0.215 0.000 2.462 14 A HA 0.550 4.865 4.320 -0.007 0.000 0.243 14 A C 0.189 177.554 177.584 -0.366 0.000 1.076 14 A CA 0.485 52.442 52.037 -0.134 0.000 0.773 14 A CB -0.029 18.825 19.000 -0.244 0.000 1.010 14 A HN 0.847 nan 8.150 nan 0.000 0.493 15 T N -0.615 113.911 114.554 -0.046 0.000 2.864 15 T HA 0.697 5.042 4.350 -0.007 0.000 0.299 15 T C 0.408 175.177 174.700 0.115 0.000 1.166 15 T CA -0.119 61.995 62.100 0.024 0.000 1.007 15 T CB 1.091 70.061 68.868 0.171 0.000 1.219 15 T HN 1.407 nan 8.240 nan 0.000 0.506 16 G N -0.183 108.690 108.800 0.121 0.000 2.583 16 G HA2 0.522 4.477 3.960 -0.007 0.000 0.275 16 G HA3 0.522 4.477 3.960 -0.007 0.000 0.275 16 G C -0.850 174.145 174.900 0.157 0.000 1.342 16 G CA -0.540 44.642 45.100 0.136 0.000 1.030 16 G HN 0.992 nan 8.290 nan 0.000 0.520 17 V N -0.244 119.743 119.914 0.122 0.000 2.638 17 V HA 0.634 4.750 4.120 -0.007 0.000 0.306 17 V C 0.288 176.397 176.094 0.026 0.000 1.052 17 V CA -0.328 62.028 62.300 0.093 0.000 0.885 17 V CB 1.530 33.438 31.823 0.142 0.000 0.999 17 V HN 1.197 nan 8.190 nan 0.000 0.424 18 T N 1.327 115.873 114.554 -0.013 0.000 2.930 18 T HA 0.828 5.174 4.350 -0.007 0.000 0.290 18 T C -0.905 173.752 174.700 -0.072 0.000 1.052 18 T CA -0.747 61.302 62.100 -0.085 0.000 1.017 18 T CB 2.004 70.751 68.868 -0.202 0.000 1.137 18 T HN 0.364 nan 8.240 nan 0.000 0.511 19 V N 2.792 122.633 119.914 -0.123 0.000 2.448 19 V HA 0.434 4.550 4.120 -0.007 0.000 0.295 19 V C -0.290 175.688 176.094 -0.193 0.000 1.025 19 V CA -1.064 61.122 62.300 -0.191 0.000 0.859 19 V CB 1.393 32.992 31.823 -0.374 0.000 0.988 19 V HN 0.786 nan 8.190 nan 0.000 0.431 20 I N 4.770 125.242 120.570 -0.163 0.000 2.371 20 I HA 0.395 4.561 4.170 -0.007 0.000 0.290 20 I C 0.669 176.704 176.117 -0.136 0.000 1.028 20 I CA 0.221 61.447 61.300 -0.122 0.000 1.345 20 I CB 1.241 39.156 38.000 -0.142 0.000 1.407 20 I HN 0.768 nan 8.210 nan 0.000 0.501 21 T N 1.855 116.359 114.554 -0.082 0.000 2.912 21 T HA 0.750 5.096 4.350 -0.007 0.000 0.288 21 T C -0.142 174.543 174.700 -0.026 0.000 1.030 21 T CA -0.712 61.337 62.100 -0.084 0.000 1.020 21 T CB 2.719 71.528 68.868 -0.098 0.000 1.056 21 T HN 0.623 nan 8.240 nan 0.000 0.480 22 T N -0.076 114.456 114.554 -0.036 0.000 2.762 22 T HA 0.495 4.841 4.350 -0.007 0.000 0.301 22 T C -2.113 172.571 174.700 -0.028 0.000 1.299 22 T CA -0.681 61.409 62.100 -0.017 0.000 1.005 22 T CB 2.052 70.920 68.868 0.001 0.000 1.377 22 T HN 0.876 nan 8.240 nan 0.000 0.504 23 E N 1.905 122.093 120.200 -0.020 0.000 2.234 23 E HA 0.564 4.910 4.350 -0.007 0.000 0.266 23 E C -1.901 174.714 176.600 0.025 0.000 0.877 23 E CA -0.752 55.636 56.400 -0.020 0.000 0.758 23 E CB 1.667 31.327 29.700 -0.067 0.000 1.170 23 E HN 0.373 nan 8.360 nan 0.000 0.415 24 L N 5.370 126.637 121.223 0.073 0.000 2.427 24 L HA 0.362 4.698 4.340 -0.007 0.000 0.264 24 L C -0.935 175.965 176.870 0.050 0.000 0.989 24 L CA -0.285 54.591 54.840 0.061 0.000 0.865 24 L CB 0.589 42.688 42.059 0.066 0.000 1.209 24 L HN 0.652 nan 8.230 nan 0.000 0.430 25 N N 4.316 123.027 118.700 0.018 0.000 2.671 25 N HA -0.229 4.507 4.740 -0.007 0.000 0.261 25 N C 1.050 176.561 175.510 0.002 0.000 1.053 25 N CA 1.164 54.220 53.050 0.010 0.000 0.732 25 N CB -0.724 37.772 38.487 0.015 0.000 0.887 25 N HN 1.160 nan 8.380 nan 0.000 0.546 26 G N -1.027 107.763 108.800 -0.016 0.000 2.640 26 G HA2 -0.299 3.656 3.960 -0.007 0.000 0.226 26 G HA3 -0.299 3.656 3.960 -0.007 0.000 0.226 26 G C 0.261 175.120 174.900 -0.067 0.000 1.222 26 G CA 0.744 45.824 45.100 -0.034 0.000 0.729 26 G HN 1.304 nan 8.290 nan 0.000 0.516 27 A N 0.800 123.584 122.820 -0.061 0.000 2.409 27 A HA 0.630 4.945 4.320 -0.007 0.000 0.262 27 A C 0.467 177.888 177.584 -0.272 0.000 1.113 27 A CA 0.421 52.361 52.037 -0.162 0.000 0.790 27 A CB 0.877 19.806 19.000 -0.119 0.000 1.046 27 A HN 1.224 nan 8.150 nan 0.000 0.496 28 V N 5.334 125.007 119.914 -0.401 0.000 2.461 28 V HA 0.252 4.367 4.120 -0.007 0.000 0.275 28 V C 0.096 175.857 176.094 -0.554 0.000 1.047 28 V CA -0.162 61.859 62.300 -0.466 0.000 0.955 28 V CB 0.490 31.872 31.823 -0.734 0.000 0.988 28 V HN 0.889 nan 8.190 nan 0.000 0.471 29 H N 2.825 121.822 119.070 -0.122 0.000 2.524 29 H HA 0.698 5.250 4.556 -0.007 0.000 0.353 29 H C 0.237 175.549 175.328 -0.027 0.000 1.136 29 H CA -0.157 55.878 56.048 -0.022 0.000 1.193 29 H CB 2.477 32.226 29.762 -0.021 0.000 1.558 29 H HN 0.805 nan 8.280 nan 0.000 0.515 33 A N 2.587 125.413 122.820 0.010 0.000 2.488 33 A HA 0.748 5.064 4.320 -0.007 0.000 0.298 33 A C 0.333 177.947 177.584 0.050 0.000 1.044 33 A CA -0.764 51.293 52.037 0.033 0.000 0.693 33 A CB 1.105 20.130 19.000 0.043 0.000 1.272 33 A HN 0.788 nan 8.150 nan 0.000 0.402 34 N N 1.015 119.760 118.700 0.076 0.000 2.197 34 N HA 0.137 4.873 4.740 -0.007 0.000 0.201 34 N C 0.451 176.086 175.510 0.209 0.000 1.148 34 N CA 0.663 53.797 53.050 0.140 0.000 0.883 34 N CB 0.595 39.156 38.487 0.122 0.000 1.012 34 N HN 0.724 nan 8.380 nan 0.000 0.507 35 A N 0.970 123.895 122.820 0.175 0.000 2.981 35 A HA 0.424 4.740 4.320 -0.007 0.000 0.280 35 A C -0.807 176.911 177.584 0.223 0.000 1.743 35 A CA -0.459 51.677 52.037 0.164 0.000 1.430 35 A CB -1.306 17.757 19.000 0.104 0.000 1.085 35 A HN 0.445 nan 8.150 nan 0.000 0.597 39 V N 2.671 122.537 119.914 -0.080 0.000 2.854 39 V HA 0.526 4.641 4.120 -0.007 0.000 0.236 39 V C 0.846 176.929 176.094 -0.019 0.000 1.157 39 V CA 0.933 63.205 62.300 -0.047 0.000 1.187 39 V CB 0.873 32.679 31.823 -0.028 0.000 0.949 39 V HN 0.798 nan 8.190 nan 0.000 0.488 40 S N -1.313 114.384 115.700 -0.004 0.000 2.540 40 S HA 0.476 4.942 4.470 -0.007 0.000 0.275 40 S C -0.172 174.435 174.600 0.011 0.000 1.123 40 S CA -0.459 57.743 58.200 0.003 0.000 0.907 40 S CB 2.018 65.222 63.200 0.006 0.000 1.081 40 S HN 0.144 nan 8.310 nan 0.000 0.476 41 L N 3.742 124.971 121.223 0.010 0.000 2.168 41 L HA 0.550 4.885 4.340 -0.007 0.000 0.203 41 L C -0.076 176.801 176.870 0.012 0.000 1.078 41 L CA 1.344 56.193 54.840 0.013 0.000 0.780 41 L CB -0.123 41.943 42.059 0.012 0.000 0.939 41 L HN 0.655 nan 8.230 nan 0.000 0.451 42 N N 1.373 120.078 118.700 0.009 0.000 2.573 42 N HA 0.374 5.110 4.740 -0.007 0.000 0.262 42 N C -2.446 173.069 175.510 0.008 0.000 1.029 42 N CA -0.925 52.130 53.050 0.008 0.000 0.882 42 N CB 1.172 39.663 38.487 0.007 0.000 1.204 42 N HN 0.206 nan 8.380 nan 0.000 0.519 43 P HA 0.252 nan 4.420 nan 0.000 0.277 43 P C -0.520 176.788 177.300 0.013 0.000 1.271 43 P CA -0.401 62.705 63.100 0.010 0.000 0.795 43 P CB 1.512 33.218 31.700 0.010 0.000 1.101 44 K N 0.697 121.106 120.400 0.015 0.000 2.262 44 K HA 0.336 4.652 4.320 -0.007 0.000 0.288 44 K C -0.241 176.375 176.600 0.026 0.000 1.090 44 K CA -0.001 56.299 56.287 0.021 0.000 0.918 44 K CB -0.384 32.129 32.500 0.022 0.000 1.139 44 K HN 0.322 nan 8.250 nan 0.000 0.462 45 L N 2.294 123.534 121.223 0.029 0.000 2.341 45 L HA 0.669 5.005 4.340 -0.007 0.000 0.267 45 L C -0.403 176.496 176.870 0.048 0.000 1.009 45 L CA -1.230 53.633 54.840 0.039 0.000 0.819 45 L CB 1.800 43.879 42.059 0.032 0.000 1.323 45 L HN 0.201 nan 8.230 nan 0.000 0.425 46 V N 1.861 121.826 119.914 0.086 0.000 3.181 46 V HA 0.622 4.738 4.120 -0.007 0.000 0.308 46 V C -1.322 174.861 176.094 0.147 0.000 1.214 46 V CA -0.641 61.718 62.300 0.099 0.000 1.053 46 V CB 3.188 35.171 31.823 0.266 0.000 1.069 46 V HN 0.614 nan 8.190 nan 0.000 0.441 47 L N 2.091 123.365 121.223 0.086 0.000 2.472 47 L HA 0.885 5.220 4.340 -0.007 0.000 0.260 47 L C -1.961 175.009 176.870 0.166 0.000 0.963 47 L CA -0.396 54.529 54.840 0.142 0.000 0.829 47 L CB 2.068 44.146 42.059 0.031 0.000 1.348 47 L HN 0.539 nan 8.230 nan 0.000 0.408 48 V N 2.696 122.722 119.914 0.187 0.000 2.914 48 V HA 0.731 4.847 4.120 -0.007 0.000 0.314 48 V C -0.877 175.307 176.094 0.151 0.000 1.084 48 V CA -0.135 62.251 62.300 0.142 0.000 0.963 48 V CB 2.534 34.335 31.823 -0.037 0.000 1.025 48 V HN 0.851 nan 8.190 nan 0.000 0.432 49 S N 5.524 121.321 115.700 0.162 0.000 2.552 49 S HA 0.730 5.196 4.470 -0.007 0.000 0.314 49 S C -1.081 173.708 174.600 0.314 0.000 1.099 49 S CA -0.493 57.832 58.200 0.208 0.000 1.070 49 S CB 0.760 64.041 63.200 0.134 0.000 0.998 49 S HN 0.555 nan 8.310 nan 0.000 0.474 50 I N 4.045 124.801 120.570 0.310 0.000 2.406 50 I HA 0.456 4.621 4.170 -0.007 0.000 0.290 50 I C 1.015 177.052 176.117 -0.133 0.000 0.999 50 I CA -0.578 60.828 61.300 0.177 0.000 1.124 50 I CB 1.827 39.951 38.000 0.206 0.000 1.289 50 I HN 0.761 nan 8.210 nan 0.000 0.441 51 G N 3.725 112.221 108.800 -0.507 0.000 2.491 51 G HA2 0.066 4.021 3.960 -0.007 0.000 0.238 51 G HA3 0.066 4.021 3.960 -0.007 0.000 0.238 51 G C 0.889 175.585 174.900 -0.341 0.000 1.277 51 G CA -0.280 44.263 45.100 -0.930 0.000 0.851 51 G HN 0.884 nan 8.290 nan 0.000 0.573 52 E N 0.743 120.785 120.200 -0.264 0.000 2.268 52 E HA -0.116 4.230 4.350 -0.007 0.000 0.195 52 E C 1.531 178.091 176.600 -0.067 0.000 0.995 52 E CA 0.973 57.310 56.400 -0.106 0.000 0.836 52 E CB 0.026 29.686 29.700 -0.067 0.000 0.763 52 E HN 0.467 nan 8.360 nan 0.000 0.491 53 K N 0.575 120.928 120.400 -0.077 0.000 2.404 53 K HA 0.238 4.553 4.320 -0.007 0.000 0.194 53 K C 0.136 176.716 176.600 -0.033 0.000 1.023 53 K CA 0.314 56.576 56.287 -0.041 0.000 1.094 53 K CB 0.868 33.351 32.500 -0.029 0.000 0.841 53 K HN 0.173 nan 8.250 nan 0.000 0.523 54 A N 1.503 124.296 122.820 -0.045 0.000 2.366 54 A HA 0.213 4.529 4.320 -0.007 0.000 0.272 54 A C -0.200 177.370 177.584 -0.023 0.000 1.135 54 A CA -0.343 51.678 52.037 -0.027 0.000 0.804 54 A CB 0.274 19.257 19.000 -0.029 0.000 1.064 54 A HN 0.156 nan 8.150 nan 0.000 0.499 58 E N 0.999 121.196 120.200 -0.005 0.000 2.150 58 E HA -0.187 4.158 4.350 -0.007 0.000 0.193 58 E C 1.086 177.650 176.600 -0.060 0.000 0.985 58 E CA 0.896 57.291 56.400 -0.009 0.000 0.814 58 E CB -0.164 29.526 29.700 -0.018 0.000 0.752 58 E HN 0.454 nan 8.360 nan 0.000 0.466 59 K N 1.092 121.419 120.400 -0.121 0.000 2.032 59 K HA -0.074 4.241 4.320 -0.007 0.000 0.209 59 K C 2.381 178.900 176.600 -0.134 0.000 1.048 59 K CA 1.196 57.389 56.287 -0.157 0.000 0.927 59 K CB -0.442 31.918 32.500 -0.234 0.000 0.712 59 K HN 0.300 nan 8.250 nan 0.000 0.441 60 I N 1.224 121.665 120.570 -0.214 0.000 2.353 60 I HA -0.236 3.930 4.170 -0.007 0.000 0.248 60 I C 2.590 178.616 176.117 -0.152 0.000 1.119 60 I CA 0.932 62.056 61.300 -0.292 0.000 1.417 60 I CB -0.231 37.322 38.000 -0.744 0.000 1.078 60 I HN 0.225 nan 8.210 nan 0.000 0.421 61 Q N 0.339 120.114 119.800 -0.042 0.000 2.135 61 Q HA -0.265 4.071 4.340 -0.007 0.000 0.204 61 Q C 2.233 178.269 176.000 0.060 0.000 0.981 61 Q CA 1.623 57.500 55.803 0.123 0.000 0.856 61 Q CB -0.022 28.810 28.738 0.157 0.000 0.902 61 Q HN 0.591 nan 8.270 nan 0.000 0.425 62 Q N -0.499 119.308 119.800 0.012 0.000 2.062 62 Q HA -0.097 4.239 4.340 -0.007 0.000 0.196 62 Q C 2.289 178.291 176.000 0.002 0.000 0.967 62 Q CA 1.540 57.346 55.803 0.005 0.000 0.832 62 Q CB 0.028 28.759 28.738 -0.012 0.000 0.899 62 Q HN 0.349 nan 8.270 nan 0.000 0.442 63 S N 0.459 116.151 115.700 -0.013 0.000 2.428 63 S HA -0.071 4.395 4.470 -0.007 0.000 0.230 63 S C 0.758 175.358 174.600 0.001 0.000 1.014 63 S CA 0.450 58.644 58.200 -0.009 0.000 0.957 63 S CB 0.009 63.199 63.200 -0.018 0.000 0.784 63 S HN 0.191 nan 8.310 nan 0.000 0.499 64 K N 1.081 121.489 120.400 0.013 0.000 3.020 64 K HA -0.185 4.131 4.320 -0.007 0.000 0.266 64 K C -0.305 176.307 176.600 0.019 0.000 1.067 64 K CA 1.501 57.812 56.287 0.040 0.000 0.780 64 K CB -1.970 30.557 32.500 0.045 0.000 1.220 64 K HN 0.905 nan 8.250 nan 0.000 0.483 65 K N -0.675 119.727 120.400 0.004 0.000 2.555 65 K HA 0.595 4.911 4.320 -0.007 0.000 0.279 65 K C -0.887 175.729 176.600 0.026 0.000 0.986 65 K CA -1.079 55.182 56.287 -0.044 0.000 0.880 65 K CB 1.999 34.462 32.500 -0.062 0.000 1.474 65 K HN 0.043 nan 8.250 nan 0.000 0.433 66 Y N -2.240 118.026 120.300 -0.057 0.000 2.604 66 Y HA 0.703 5.249 4.550 -0.008 0.000 0.331 66 Y C -2.037 173.837 175.900 -0.043 0.000 1.158 66 Y CA -1.100 56.958 58.100 -0.070 0.000 1.056 66 Y CB 1.068 39.468 38.460 -0.102 0.000 1.330 66 Y HN 0.872 nan 8.280 nan 0.000 0.457 67 A N 1.834 124.737 122.820 0.139 0.000 2.340 67 A HA 0.824 5.140 4.320 -0.007 0.000 0.331 67 A C -1.525 176.134 177.584 0.125 0.000 1.140 67 A CA -0.935 51.144 52.037 0.070 0.000 0.801 67 A CB 1.428 20.431 19.000 0.004 0.000 1.234 67 A HN 0.819 nan 8.150 nan 0.000 0.469 68 V N 3.365 123.313 119.914 0.058 0.000 2.347 68 V HA 0.281 4.397 4.120 -0.007 0.000 0.280 68 V C -0.437 175.574 176.094 -0.139 0.000 1.021 68 V CA -0.812 61.437 62.300 -0.085 0.000 0.847 68 V CB 1.220 32.893 31.823 -0.251 0.000 0.990 68 V HN 0.842 nan 8.190 nan 0.000 0.444 69 N N 5.746 124.360 118.700 -0.144 0.000 2.546 69 N HA 0.453 5.189 4.740 -0.007 0.000 0.238 69 N C -0.525 174.906 175.510 -0.130 0.000 0.984 69 N CA -0.325 52.656 53.050 -0.115 0.000 0.935 69 N CB 2.088 40.518 38.487 -0.096 0.000 1.122 69 N HN 0.555 nan 8.380 nan 0.000 0.510 70 I N 2.872 123.366 120.570 -0.125 0.000 2.471 70 I HA 0.101 4.267 4.170 -0.007 0.000 0.286 70 I C 0.583 176.673 176.117 -0.044 0.000 1.079 70 I CA -0.235 61.007 61.300 -0.096 0.000 1.398 70 I CB 0.620 38.571 38.000 -0.081 0.000 1.403 70 I HN 0.221 nan 8.210 nan 0.000 0.530 71 L N 6.169 127.379 121.223 -0.021 0.000 2.326 71 L HA 0.256 4.592 4.340 -0.007 0.000 0.278 71 L C 0.822 177.698 176.870 0.010 0.000 1.092 71 L CA -0.315 54.523 54.840 -0.003 0.000 0.810 71 L CB 1.281 43.347 42.059 0.012 0.000 1.153 71 L HN 0.715 nan 8.230 nan 0.000 0.439 72 S N 1.593 117.294 115.700 0.001 0.000 2.614 72 S HA 0.035 4.501 4.470 -0.007 0.000 0.265 72 S C 0.810 175.415 174.600 0.009 0.000 1.303 72 S CA -0.380 57.824 58.200 0.006 0.000 1.000 72 S CB 1.242 64.440 63.200 -0.003 0.000 0.935 72 S HN 0.764 nan 8.310 nan 0.000 0.551 73 Q N 0.006 119.816 119.800 0.016 0.000 2.268 73 Q HA -0.203 4.132 4.340 -0.007 0.000 0.210 73 Q C 0.345 176.338 176.000 -0.011 0.000 0.988 73 Q CA 1.939 57.752 55.803 0.015 0.000 0.883 73 Q CB -0.234 28.515 28.738 0.018 0.000 0.911 73 Q HN 0.752 nan 8.270 nan 0.000 0.430 74 D N -0.518 119.871 120.400 -0.018 0.000 2.328 74 D HA -0.011 4.625 4.640 -0.007 0.000 0.226 74 D C 0.229 176.500 176.300 -0.048 0.000 1.066 74 D CA 0.509 54.490 54.000 -0.032 0.000 0.861 74 D CB 0.348 41.133 40.800 -0.025 0.000 0.912 74 D HN 0.331 nan 8.370 nan 0.000 0.521 75 Q N -0.212 119.556 119.800 -0.054 0.000 2.141 75 Q HA 0.130 4.466 4.340 -0.007 0.000 0.248 75 Q C 1.430 177.371 176.000 -0.097 0.000 0.834 75 Q CA -0.164 55.606 55.803 -0.056 0.000 1.096 75 Q CB 0.998 29.719 28.738 -0.028 0.000 1.189 75 Q HN 0.035 nan 8.270 nan 0.000 0.471 76 K N 0.424 120.720 120.400 -0.172 0.000 2.063 76 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 76 K C 1.640 178.074 176.600 -0.277 0.000 1.048 76 K CA 1.270 57.344 56.287 -0.354 0.000 0.928 76 K CB 0.145 32.387 32.500 -0.431 0.000 0.713 76 K HN 0.079 nan 8.250 nan 0.000 0.442 77 V N 1.815 121.628 119.914 -0.167 0.000 2.332 77 V HA -0.267 3.848 4.120 -0.007 0.000 0.248 77 V C 2.273 178.315 176.094 -0.088 0.000 1.055 77 V CA 1.665 63.895 62.300 -0.118 0.000 1.038 77 V CB -0.389 31.378 31.823 -0.094 0.000 0.651 77 V HN 0.350 nan 8.190 nan 0.000 0.450 78 L N -0.249 120.946 121.223 -0.047 0.000 2.083 78 L HA -0.103 4.232 4.340 -0.007 0.000 0.209 78 L C 1.897 178.852 176.870 0.142 0.000 1.083 78 L CA 0.997 55.871 54.840 0.056 0.000 0.752 78 L CB -0.591 41.546 42.059 0.130 0.000 0.899 78 L HN 0.374 nan 8.230 nan 0.000 0.433 82 F N 1.613 121.573 119.950 0.016 0.000 2.802 82 F HA 0.430 4.952 4.527 -0.008 0.000 0.300 82 F C 1.736 177.550 175.800 0.023 0.000 1.168 82 F CA 0.884 58.902 58.000 0.029 0.000 1.433 82 F CB 0.084 39.105 39.000 0.036 0.000 1.115 82 F HN 0.269 nan 8.300 nan 0.000 0.582 83 A N -0.404 122.495 122.820 0.132 0.000 2.387 83 A HA 0.511 4.827 4.320 -0.007 0.000 0.234 83 A C 1.851 179.468 177.584 0.054 0.000 1.253 83 A CA 0.454 52.542 52.037 0.086 0.000 0.894 83 A CB -0.841 18.199 19.000 0.067 0.000 0.963 83 A HN 0.457 nan 8.150 nan 0.000 0.508 84 G N -0.368 108.453 108.800 0.034 0.000 2.198 84 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.260 84 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.260 84 G C 0.478 175.384 174.900 0.010 0.000 1.025 84 G CA 0.675 45.785 45.100 0.016 0.000 0.769 84 G HN 0.596 nan 8.290 nan 0.000 0.507 85 Q N -1.139 118.665 119.800 0.007 0.000 2.282 85 Q HA 0.387 4.723 4.340 -0.007 0.000 0.206 85 Q C 1.070 177.070 176.000 -0.001 0.000 0.878 85 Q CA 0.174 55.986 55.803 0.016 0.000 0.944 85 Q CB 0.594 29.358 28.738 0.042 0.000 1.100 85 Q HN 0.625 nan 8.270 nan 0.000 0.509 86 L N 0.515 121.723 121.223 -0.025 0.000 2.331 86 L HA 0.252 4.588 4.340 -0.007 0.000 0.275 86 L C 1.161 178.012 176.870 -0.031 0.000 1.022 86 L CA -0.640 54.179 54.840 -0.035 0.000 0.812 86 L CB 1.245 43.267 42.059 -0.063 0.000 1.257 86 L HN -0.037 nan 8.230 nan 0.000 0.435 87 E N 1.144 121.329 120.200 -0.024 0.000 2.072 87 E HA -0.107 4.239 4.350 -0.007 0.000 0.190 87 E C 0.285 176.868 176.600 -0.027 0.000 0.982 87 E CA 1.200 57.588 56.400 -0.020 0.000 0.803 87 E CB 0.194 29.885 29.700 -0.014 0.000 0.755 87 E HN 0.275 nan 8.360 nan 0.000 0.453 88 K N 1.467 121.846 120.400 -0.036 0.000 2.389 88 K HA 0.261 4.576 4.320 -0.007 0.000 0.261 88 K C -2.733 173.828 176.600 -0.065 0.000 1.014 88 K CA -2.345 53.917 56.287 -0.042 0.000 0.920 88 K CB 1.311 33.791 32.500 -0.035 0.000 1.149 88 K HN -0.261 nan 8.250 nan 0.000 0.444 89 P HA -0.106 nan 4.420 nan 0.000 0.264 89 P C -0.619 176.610 177.300 -0.120 0.000 1.179 89 P CA -0.391 62.634 63.100 -0.125 0.000 0.763 89 P CB 0.354 31.986 31.700 -0.113 0.000 0.806 90 V N -0.574 119.241 119.914 -0.165 0.000 2.881 90 V HA 0.204 4.320 4.120 -0.007 0.000 0.303 90 V C 0.387 176.415 176.094 -0.111 0.000 1.070 90 V CA -0.647 61.574 62.300 -0.131 0.000 1.074 90 V CB 0.714 32.452 31.823 -0.141 0.000 1.012 90 V HN 0.392 nan 8.190 nan 0.000 0.482 91 D N 2.490 122.844 120.400 -0.077 0.000 2.359 91 D HA 0.309 4.945 4.640 -0.007 0.000 0.250 91 D C -0.244 176.000 176.300 -0.093 0.000 1.264 91 D CA 0.074 54.042 54.000 -0.053 0.000 0.911 91 D CB 0.603 41.382 40.800 -0.034 0.000 1.056 91 D HN 0.556 nan 8.370 nan 0.000 0.499 92 V N 4.766 124.604 119.914 -0.126 0.000 2.509 92 V HA 0.161 4.277 4.120 -0.007 0.000 0.284 92 V C 0.430 176.258 176.094 -0.442 0.000 1.047 92 V CA -0.761 61.348 62.300 -0.319 0.000 0.952 92 V CB 1.502 33.068 31.823 -0.429 0.000 0.988 92 V HN 0.464 nan 8.190 nan 0.000 0.469 93 Q N 4.463 124.036 119.800 -0.377 0.000 2.344 93 Q HA 0.391 4.727 4.340 -0.007 0.000 0.253 93 Q C -0.980 174.801 176.000 -0.366 0.000 1.050 93 Q CA 0.248 55.895 55.803 -0.260 0.000 0.912 93 Q CB 0.559 29.216 28.738 -0.135 0.000 1.258 93 Q HN 0.575 nan 8.270 nan 0.000 0.443 94 F N 1.608 121.569 119.950 0.019 0.000 2.422 94 F HA 0.269 4.794 4.527 -0.004 0.000 0.333 94 F C 1.119 176.918 175.800 -0.002 0.000 1.095 94 F CA -0.637 57.368 58.000 0.007 0.000 1.038 94 F CB 1.402 40.405 39.000 0.006 0.000 1.156 94 F HN 0.462 nan 8.300 nan 0.000 0.483 95 E N 0.164 120.480 120.200 0.193 0.000 2.573 95 E HA 0.576 4.922 4.350 -0.007 0.000 0.218 95 E C -1.426 175.228 176.600 0.091 0.000 0.777 95 E CA -1.080 55.384 56.400 0.105 0.000 0.970 95 E CB 1.675 31.409 29.700 0.056 0.000 1.666 95 E HN 0.561 nan 8.360 nan 0.000 0.384 96 E N -0.089 120.140 120.200 0.048 0.000 2.292 96 E HA 0.518 4.864 4.350 -0.007 0.000 0.272 96 E C -2.069 174.539 176.600 0.013 0.000 0.881 96 E CA -0.834 55.581 56.400 0.025 0.000 0.754 96 E CB 2.071 31.780 29.700 0.014 0.000 1.201 96 E HN 0.334 nan 8.360 nan 0.000 0.425 97 L N 3.002 124.227 121.223 0.003 0.000 2.562 97 L HA 0.487 4.823 4.340 -0.007 0.000 0.266 97 L C 0.043 176.904 176.870 -0.014 0.000 0.949 97 L CA 0.667 55.505 54.840 -0.003 0.000 0.879 97 L CB 1.764 43.822 42.059 -0.001 0.000 1.278 97 L HN 0.676 nan 8.230 nan 0.000 0.404 98 G N 3.173 111.964 108.800 -0.015 0.000 2.283 98 G HA2 0.055 4.010 3.960 -0.007 0.000 0.280 98 G HA3 0.055 4.010 3.960 -0.007 0.000 0.280 98 G C 1.088 175.972 174.900 -0.026 0.000 1.029 98 G CA 0.894 45.981 45.100 -0.022 0.000 0.840 98 G HN 2.226 nan 8.290 nan 0.000 0.505 99 G N -2.428 106.359 108.800 -0.021 0.000 2.179 99 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.260 99 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.260 99 G C 0.293 175.175 174.900 -0.031 0.000 0.977 99 G CA 0.790 45.875 45.100 -0.024 0.000 0.641 99 G HN 1.397 nan 8.290 nan 0.000 0.533 100 L N 1.806 123.010 121.223 -0.032 0.000 2.334 100 L HA 0.590 4.926 4.340 -0.007 0.000 0.273 100 L C -1.901 174.947 176.870 -0.037 0.000 1.013 100 L CA -2.518 52.298 54.840 -0.040 0.000 0.816 100 L CB 2.073 44.108 42.059 -0.040 0.000 1.278 100 L HN -0.132 nan 8.230 nan 0.000 0.431 101 P HA 0.168 nan 4.420 nan 0.000 0.276 101 P C -1.146 176.166 177.300 0.019 0.000 1.235 101 P CA -0.118 62.938 63.100 -0.074 0.000 0.772 101 P CB 1.089 32.608 31.700 -0.301 0.000 0.871 102 V N 1.324 121.317 119.914 0.130 0.000 3.040 102 V HA 0.555 4.671 4.120 -0.007 0.000 0.312 102 V C -0.048 176.170 176.094 0.205 0.000 1.115 102 V CA -1.329 61.047 62.300 0.127 0.000 0.998 102 V CB 1.993 33.846 31.823 0.050 0.000 1.042 102 V HN 0.264 nan 8.190 nan 0.000 0.433 103 I N 2.092 122.717 120.570 0.093 0.000 2.325 103 I HA 0.343 4.508 4.170 -0.007 0.000 0.291 103 I C 0.600 176.700 176.117 -0.029 0.000 1.019 103 I CA -0.271 61.023 61.300 -0.011 0.000 1.302 103 I CB 1.131 39.092 38.000 -0.066 0.000 1.401 103 I HN 0.725 nan 8.210 nan 0.000 0.485 104 K N 5.936 126.303 120.400 -0.055 0.000 2.489 104 K HA -0.057 4.259 4.320 -0.007 0.000 0.278 104 K C -0.024 176.551 176.600 -0.041 0.000 1.000 104 K CA 0.368 56.632 56.287 -0.039 0.000 1.012 104 K CB 0.328 32.799 32.500 -0.048 0.000 0.903 104 K HN 0.646 nan 8.250 nan 0.000 0.485 105 D N 0.049 120.433 120.400 -0.026 0.000 3.079 105 D HA -0.193 4.442 4.640 -0.007 0.000 0.214 105 D C -0.340 175.946 176.300 -0.023 0.000 1.145 105 D CA 1.308 55.294 54.000 -0.024 0.000 0.958 105 D CB -1.427 39.356 40.800 -0.028 0.000 1.117 105 D HN 0.691 nan 8.370 nan 0.000 0.416 106 A N 0.142 122.948 122.820 -0.025 0.000 2.507 106 A HA 0.257 4.573 4.320 -0.007 0.000 0.235 106 A C 1.621 179.195 177.584 -0.017 0.000 1.070 106 A CA 0.276 52.298 52.037 -0.025 0.000 0.768 106 A CB 0.278 19.259 19.000 -0.032 0.000 1.011 106 A HN 0.197 nan 8.150 nan 0.000 0.502 107 L N 1.460 122.674 121.223 -0.015 0.000 2.042 107 L HA 0.153 4.489 4.340 -0.007 0.000 0.210 107 L C 0.969 177.835 176.870 -0.007 0.000 1.076 107 L CA 2.652 57.488 54.840 -0.007 0.000 0.749 107 L CB -0.879 41.180 42.059 0.000 0.000 0.893 107 L HN 1.069 nan 8.230 nan 0.000 0.432 108 A N -1.322 121.488 122.820 -0.018 0.000 2.594 108 A HA 0.706 5.021 4.320 -0.007 0.000 0.295 108 A C -1.236 176.329 177.584 -0.032 0.000 1.071 108 A CA -0.628 51.399 52.037 -0.016 0.000 0.685 108 A CB 1.057 20.053 19.000 -0.006 0.000 1.285 108 A HN 0.282 nan 8.150 nan 0.000 0.405 109 Q N 0.351 120.139 119.800 -0.021 0.000 2.337 109 Q HA 0.710 5.045 4.340 -0.007 0.000 0.270 109 Q C -1.520 174.472 176.000 -0.014 0.000 1.043 109 Q CA -0.238 55.551 55.803 -0.024 0.000 0.794 109 Q CB 2.683 31.414 28.738 -0.011 0.000 1.281 109 Q HN 0.609 nan 8.270 nan 0.000 0.446 110 I N 1.452 122.011 120.570 -0.019 0.000 2.497 110 I HA 0.280 4.446 4.170 -0.007 0.000 0.284 110 I C -0.724 175.384 176.117 -0.014 0.000 1.060 110 I CA -0.417 60.883 61.300 0.000 0.000 1.071 110 I CB 2.088 40.107 38.000 0.031 0.000 1.216 110 I HN 0.441 nan 8.210 nan 0.000 0.442 111 S N 4.430 120.110 115.700 -0.033 0.000 2.508 111 S HA 0.643 5.109 4.470 -0.007 0.000 0.284 111 S C -0.589 173.936 174.600 -0.124 0.000 1.192 111 S CA -0.502 57.655 58.200 -0.072 0.000 1.070 111 S CB 1.145 64.313 63.200 -0.053 0.000 1.004 111 S HN 0.626 nan 8.310 nan 0.000 0.493 112 C N 2.688 121.841 119.300 -0.246 0.000 2.797 112 C HA 0.577 5.033 4.460 -0.007 0.000 0.306 112 C C -0.799 173.989 174.990 -0.338 0.000 1.207 112 C CA -1.159 57.651 59.018 -0.348 0.000 1.507 112 C CB 1.767 29.095 27.740 -0.688 0.000 2.028 112 C HN 0.676 nan 8.230 nan 0.000 0.475 113 Q N 1.400 121.072 119.800 -0.214 0.000 2.293 113 Q HA 0.438 4.774 4.340 -0.007 0.000 0.261 113 Q C -0.574 175.373 176.000 -0.088 0.000 0.960 113 Q CA -0.399 55.325 55.803 -0.132 0.000 0.882 113 Q CB 1.990 30.690 28.738 -0.064 0.000 1.275 113 Q HN 0.625 nan 8.270 nan 0.000 0.445 114 V N 3.275 123.178 119.914 -0.017 0.000 2.529 114 V HA -0.011 4.105 4.120 -0.007 0.000 0.292 114 V C 1.345 177.494 176.094 0.091 0.000 1.028 114 V CA 0.319 62.687 62.300 0.113 0.000 1.074 114 V CB 0.524 32.486 31.823 0.232 0.000 0.958 114 V HN 0.735 nan 8.190 nan 0.000 0.481 115 V N 1.262 121.235 119.914 0.097 0.000 3.645 115 V HA 0.415 4.531 4.120 -0.007 0.000 0.275 115 V C 0.507 176.642 176.094 0.070 0.000 1.356 115 V CA 0.347 62.688 62.300 0.067 0.000 1.051 115 V CB -0.414 31.435 31.823 0.043 0.000 0.828 115 V HN 0.852 nan 8.190 nan 0.000 0.441 116 N N -0.249 118.508 118.700 0.095 0.000 2.598 116 N HA 0.393 5.129 4.740 -0.007 0.000 0.263 116 N C -1.782 173.758 175.510 0.049 0.000 1.254 116 N CA -0.485 52.601 53.050 0.059 0.000 0.863 116 N CB 2.501 41.008 38.487 0.034 0.000 1.586 116 N HN 0.333 nan 8.380 nan 0.000 0.491 117 E N 1.478 121.661 120.200 -0.028 0.000 2.246 117 E HA 0.435 4.781 4.350 -0.007 0.000 0.266 117 E C -1.459 175.044 176.600 -0.161 0.000 0.880 117 E CA -0.757 55.536 56.400 -0.178 0.000 0.762 117 E CB 2.691 32.285 29.700 -0.177 0.000 1.180 117 E HN 0.171 nan 8.360 nan 0.000 0.416 118 V N 3.335 123.126 119.914 -0.205 0.000 2.482 118 V HA 0.189 4.305 4.120 -0.007 0.000 0.295 118 V C -0.210 175.797 176.094 -0.145 0.000 1.026 118 V CA -0.844 61.378 62.300 -0.130 0.000 0.856 118 V CB 1.669 33.444 31.823 -0.081 0.000 1.001 118 V HN 0.657 nan 8.190 nan 0.000 0.424 119 Q N 2.867 122.600 119.800 -0.111 0.000 2.332 119 Q HA 0.627 4.963 4.340 -0.007 0.000 0.263 119 Q C -0.224 175.747 176.000 -0.048 0.000 0.979 119 Q CA -0.124 55.629 55.803 -0.083 0.000 0.885 119 Q CB 1.326 30.026 28.738 -0.062 0.000 1.218 119 Q HN 0.969 nan 8.270 nan 0.000 0.405 120 A N 3.907 126.715 122.820 -0.021 0.000 2.599 120 A HA 0.589 4.905 4.320 -0.007 0.000 0.281 120 A C 0.301 177.897 177.584 0.020 0.000 1.137 120 A CA 0.046 52.079 52.037 -0.006 0.000 0.767 120 A CB 0.629 19.623 19.000 -0.009 0.000 1.266 120 A HN 1.070 nan 8.150 nan 0.000 0.420 121 G N 2.500 111.303 108.800 0.005 0.000 2.684 121 G HA2 -0.404 3.552 3.960 -0.007 0.000 0.332 121 G HA3 -0.404 3.552 3.960 -0.007 0.000 0.332 121 G C 0.775 175.703 174.900 0.047 0.000 1.306 121 G CA 1.177 46.285 45.100 0.013 0.000 1.002 121 G HN 0.706 nan 8.290 nan 0.000 0.545 122 D N 0.652 121.109 120.400 0.095 0.000 2.280 122 D HA 0.028 4.664 4.640 -0.007 0.000 0.206 122 D C 1.134 177.527 176.300 0.154 0.000 0.988 122 D CA 1.791 55.889 54.000 0.164 0.000 0.886 122 D CB -0.096 40.912 40.800 0.346 0.000 0.914 122 D HN 0.553 nan 8.370 nan 0.000 0.473 123 H N -2.733 116.336 119.070 -0.003 0.000 2.894 123 H HA 0.500 5.052 4.556 -0.007 0.000 0.368 123 H C -0.605 174.700 175.328 -0.039 0.000 1.181 123 H CA -0.597 55.452 56.048 0.002 0.000 1.146 123 H CB 1.867 31.641 29.762 0.021 0.000 1.839 123 H HN -0.361 nan 8.280 nan 0.000 0.557 124 T N 2.326 116.904 114.554 0.039 0.000 2.792 124 T HA 0.402 4.748 4.350 -0.007 0.000 0.280 124 T C -0.309 174.282 174.700 -0.182 0.000 0.990 124 T CA -0.787 61.220 62.100 -0.155 0.000 0.960 124 T CB 0.464 69.132 68.868 -0.332 0.000 0.939 124 T HN 0.221 nan 8.240 nan 0.000 0.439 125 L N 3.773 124.875 121.223 -0.201 0.000 2.281 125 L HA 0.464 4.800 4.340 -0.007 0.000 0.285 125 L C -0.723 175.995 176.870 -0.254 0.000 1.074 125 L CA -0.476 54.294 54.840 -0.117 0.000 0.817 125 L CB 0.076 42.100 42.059 -0.057 0.000 1.168 125 L HN 0.571 nan 8.230 nan 0.000 0.434 126 F N 4.006 123.983 119.950 0.045 0.000 2.361 126 F HA 0.437 4.960 4.527 -0.007 0.000 0.364 126 F C 0.392 176.306 175.800 0.190 0.000 1.117 126 F CA -0.394 57.669 58.000 0.105 0.000 1.071 126 F CB 1.041 40.091 39.000 0.083 0.000 1.188 126 F HN 0.284 nan 8.300 nan 0.000 0.464 127 I N 3.098 123.843 120.570 0.292 0.000 2.371 127 I HA 0.439 4.604 4.170 -0.007 0.000 0.290 127 I C 0.652 176.925 176.117 0.261 0.000 1.028 127 I CA -0.098 61.341 61.300 0.231 0.000 1.345 127 I CB 0.899 38.967 38.000 0.113 0.000 1.407 127 I HN 0.680 nan 8.210 nan 0.000 0.501 128 G N 4.734 113.681 108.800 0.246 0.000 2.530 128 G HA2 0.408 4.363 3.960 -0.007 0.000 0.316 128 G HA3 0.408 4.363 3.960 -0.007 0.000 0.316 128 G C -1.096 173.812 174.900 0.013 0.000 1.298 128 G CA -0.444 44.692 45.100 0.060 0.000 0.948 128 G HN 0.620 nan 8.290 nan 0.000 0.486 129 E N 1.789 121.972 120.200 -0.027 0.000 2.229 129 E HA 0.366 4.712 4.350 -0.007 0.000 0.283 129 E C -0.261 176.311 176.600 -0.047 0.000 1.030 129 E CA -0.556 55.833 56.400 -0.018 0.000 0.836 129 E CB 1.246 30.941 29.700 -0.010 0.000 1.068 129 E HN 0.180 nan 8.360 nan 0.000 0.401 130 V N 4.922 124.826 119.914 -0.017 0.000 2.455 130 V HA 0.033 4.148 4.120 -0.007 0.000 0.273 130 V C 1.308 177.390 176.094 -0.019 0.000 1.045 130 V CA 0.501 62.790 62.300 -0.018 0.000 0.976 130 V CB 0.898 32.734 31.823 0.022 0.000 0.993 130 V HN 0.971 nan 8.190 nan 0.000 0.475 131 T N -0.287 114.247 114.554 -0.033 0.000 3.023 131 T HA 0.206 4.552 4.350 -0.007 0.000 0.249 131 T C 0.305 174.996 174.700 -0.015 0.000 1.050 131 T CA 0.104 62.189 62.100 -0.024 0.000 1.088 131 T CB 0.389 69.237 68.868 -0.034 0.000 0.946 131 T HN 0.626 nan 8.240 nan 0.000 0.480 132 D N 0.162 120.553 120.400 -0.015 0.000 2.837 132 D HA 0.529 5.164 4.640 -0.007 0.000 0.220 132 D C -1.409 174.889 176.300 -0.002 0.000 1.236 132 D CA -0.471 53.524 54.000 -0.008 0.000 0.838 132 D CB 2.709 43.502 40.800 -0.012 0.000 1.647 132 D HN 0.217 nan 8.370 nan 0.000 0.486 133 I N 1.181 121.754 120.570 0.004 0.000 2.647 133 I HA 0.342 4.508 4.170 -0.007 0.000 0.295 133 I C -0.749 175.372 176.117 0.007 0.000 1.078 133 I CA -0.627 60.678 61.300 0.010 0.000 1.048 133 I CB 2.598 40.609 38.000 0.019 0.000 1.239 133 I HN -0.002 nan 8.210 nan 0.000 0.421 134 K N 5.486 125.890 120.400 0.006 0.000 2.482 134 K HA 0.716 5.032 4.320 -0.007 0.000 0.251 134 K C -1.665 174.939 176.600 0.005 0.000 0.936 134 K CA -0.253 56.038 56.287 0.005 0.000 0.791 134 K CB 1.893 34.395 32.500 0.003 0.000 1.213 134 K HN 0.429 nan 8.250 nan 0.000 0.428 135 I N 2.303 122.877 120.570 0.007 0.000 2.646 135 I HA 0.479 4.644 4.170 -0.007 0.000 0.299 135 I C -0.152 175.969 176.117 0.006 0.000 1.036 135 I CA -0.631 60.675 61.300 0.009 0.000 1.074 135 I CB 2.396 40.405 38.000 0.014 0.000 1.258 135 I HN 0.757 nan 8.210 nan 0.000 0.430 136 T N -0.206 114.351 114.554 0.005 0.000 2.888 136 T HA 0.437 4.782 4.350 -0.007 0.000 0.288 136 T C -0.077 174.627 174.700 0.006 0.000 1.063 136 T CA -0.719 61.383 62.100 0.004 0.000 1.010 136 T CB 1.987 70.856 68.868 0.001 0.000 1.214 136 T HN 0.398 nan 8.240 nan 0.000 0.533 137 E N 0.685 120.889 120.200 0.005 0.000 2.411 137 E HA 0.185 4.531 4.350 -0.007 0.000 0.204 137 E C 0.114 176.718 176.600 0.006 0.000 1.059 137 E CA -0.130 56.274 56.400 0.007 0.000 1.112 137 E CB 0.156 29.860 29.700 0.006 0.000 1.168 137 E HN 0.599 nan 8.360 nan 0.000 0.445 138 Q N 0.477 120.280 119.800 0.006 0.000 2.368 138 Q HA 0.118 4.454 4.340 -0.007 0.000 0.237 138 Q C -0.168 175.838 176.000 0.010 0.000 0.987 138 Q CA -0.226 55.580 55.803 0.005 0.000 0.896 138 Q CB 0.808 29.547 28.738 0.002 0.000 1.241 138 Q HN 0.017 nan 8.270 nan 0.000 0.485 139 D N 2.363 122.769 120.400 0.011 0.000 2.345 139 D HA 0.197 4.833 4.640 -0.007 0.000 0.247 139 D C -2.202 174.112 176.300 0.023 0.000 1.108 139 D CA -1.287 52.723 54.000 0.016 0.000 0.894 139 D CB 0.744 41.553 40.800 0.016 0.000 1.203 139 D HN 0.248 nan 8.370 nan 0.000 0.430 140 P HA 0.181 nan 4.420 nan 0.000 0.286 140 P C -0.379 176.961 177.300 0.067 0.000 1.261 140 P CA -0.811 62.316 63.100 0.045 0.000 0.821 140 P CB 1.039 32.768 31.700 0.049 0.000 1.013 141 L N 3.353 124.624 121.223 0.080 0.000 2.410 141 L HA 0.199 4.535 4.340 -0.007 0.000 0.273 141 L C -0.450 176.537 176.870 0.194 0.000 1.152 141 L CA 0.321 55.242 54.840 0.134 0.000 0.855 141 L CB -0.580 41.550 42.059 0.119 0.000 1.129 141 L HN 0.240 nan 8.230 nan 0.000 0.463 142 L N 4.917 126.296 121.223 0.260 0.000 2.322 142 L HA 0.544 4.880 4.340 -0.007 0.000 0.269 142 L C -1.088 176.049 176.870 0.445 0.000 1.012 142 L CA -0.708 54.300 54.840 0.281 0.000 0.815 142 L CB 1.775 43.956 42.059 0.204 0.000 1.295 142 L HN 0.486 nan 8.230 nan 0.000 0.438 143 F N 2.282 122.335 119.950 0.172 0.000 2.557 143 F HA 0.642 5.164 4.527 -0.008 0.000 0.316 143 F C -1.278 174.636 175.800 0.190 0.000 1.141 143 F CA -0.845 57.230 58.000 0.125 0.000 0.922 143 F CB 1.682 40.688 39.000 0.010 0.000 1.194 143 F HN 0.224 nan 8.300 nan 0.000 0.443 144 F N 4.094 123.816 119.950 -0.380 0.000 2.622 144 F HA 0.395 4.918 4.527 -0.008 0.000 0.318 144 F C 0.244 175.814 175.800 -0.382 0.000 1.135 144 F CA -0.537 57.269 58.000 -0.323 0.000 1.015 144 F CB 1.856 40.667 39.000 -0.315 0.000 1.275 144 F HN 0.388 nan 8.300 nan 0.000 0.457 145 S N 3.922 118.920 115.700 -1.169 0.000 3.581 145 S HA -0.088 4.378 4.470 -0.007 0.000 0.354 145 S C 1.087 175.335 174.600 -0.588 0.000 1.059 145 S CA 1.822 59.475 58.200 -0.912 0.000 1.060 145 S CB -1.651 60.941 63.200 -1.012 0.000 0.908 145 S HN 2.492 nan 8.310 nan 0.000 0.475 146 G N -0.499 107.856 108.800 -0.742 0.000 2.162 146 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.260 146 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.260 146 G C -0.167 174.303 174.900 -0.716 0.000 0.976 146 G CA 0.875 45.598 45.100 -0.628 0.000 0.655 146 G HN 0.682 nan 8.290 nan 0.000 0.533 147 K N -0.840 119.026 120.400 -0.890 0.000 2.385 147 K HA 0.548 4.864 4.320 -0.007 0.000 0.248 147 K C -0.704 175.637 176.600 -0.432 0.000 0.955 147 K CA -1.032 54.965 56.287 -0.484 0.000 0.816 147 K CB 1.503 33.846 32.500 -0.263 0.000 1.250 147 K HN 0.053 nan 8.250 nan 0.000 0.434 148 Y N 1.465 121.784 120.300 0.031 0.000 2.411 148 Y HA 0.124 4.671 4.550 -0.004 0.000 0.333 148 Y C 0.872 176.673 175.900 -0.165 0.000 1.186 148 Y CA 0.553 58.728 58.100 0.126 0.000 1.381 148 Y CB 0.494 39.038 38.460 0.140 0.000 1.273 148 Y HN 0.353 nan 8.280 nan 0.000 0.546 149 H N 0.760 119.989 119.070 0.264 0.000 2.990 149 H HA 0.408 4.960 4.556 -0.006 0.000 0.343 149 H C -1.104 174.294 175.328 0.117 0.000 1.270 149 H CA -1.005 55.130 56.048 0.144 0.000 1.118 149 H CB 2.140 31.958 29.762 0.093 0.000 1.861 149 H HN 0.599 nan 8.280 nan 0.000 0.544 150 Q N 0.690 120.620 119.800 0.216 0.000 2.433 150 Q HA 0.441 4.776 4.340 -0.007 0.000 0.279 150 Q C -0.420 175.623 176.000 0.073 0.000 1.105 150 Q CA -1.015 54.859 55.803 0.118 0.000 0.815 150 Q CB 3.003 31.788 28.738 0.079 0.000 1.403 150 Q HN 0.315 nan 8.270 nan 0.000 0.435 151 L N 1.350 122.595 121.223 0.038 0.000 2.456 151 L HA 0.244 4.580 4.340 -0.007 0.000 0.272 151 L C 0.328 177.201 176.870 0.004 0.000 1.189 151 L CA -0.405 54.437 54.840 0.004 0.000 0.846 151 L CB 0.365 42.424 42.059 -0.000 0.000 1.111 151 L HN 0.682 nan 8.230 nan 0.000 0.475 152 A N 3.910 126.721 122.820 -0.014 0.000 2.520 152 A HA 0.217 4.533 4.320 -0.007 0.000 0.245 152 A C 0.005 177.584 177.584 -0.008 0.000 1.072 152 A CA 0.021 52.052 52.037 -0.011 0.000 0.761 152 A CB 0.229 19.214 19.000 -0.023 0.000 1.004 152 A HN 0.816 nan 8.150 nan 0.000 0.499 153 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481