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 2hq9_1_B DATA FIRST_RESID 2 DATA SEQUENCE LVRTLSALEC TKVLTANRVG RLACAKDGQP YVVPLYYAYS DAHLYAFSXP DATA SEQUENCE GKKIEWXRAN PRVSVQVDEH GQGRGWKSVV VDGRYEELPD LIGHKLQRDH DATA SEQUENCE AWSVLSKHTD WWEPGALXXX XXXXXXSAPH VFFRILIEQV SGREAS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.794 176.870 -0.126 0.000 1.165 2 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 2 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 3 V N 3.039 122.891 119.914 -0.103 0.000 2.459 3 V HA 0.964 5.085 4.120 0.001 0.000 0.295 3 V C 0.256 176.297 176.094 -0.088 0.000 1.029 3 V CA -0.719 61.502 62.300 -0.133 0.000 0.874 3 V CB 1.619 33.398 31.823 -0.075 0.000 0.985 3 V HN 1.150 nan 8.190 nan 0.000 0.438 4 R N 1.398 121.837 120.500 -0.103 0.000 2.739 4 R HA 0.733 5.073 4.340 0.001 0.000 0.271 4 R C -0.539 175.732 176.300 -0.047 0.000 1.010 4 R CA -0.826 55.237 56.100 -0.061 0.000 0.897 4 R CB 1.558 31.820 30.300 -0.063 0.000 1.236 4 R HN 0.623 nan 8.270 nan 0.000 0.466 5 T N -0.447 114.094 114.554 -0.022 0.000 2.904 5 T HA 0.464 4.815 4.350 0.001 0.000 0.290 5 T C 0.287 174.979 174.700 -0.013 0.000 1.018 5 T CA -0.777 61.319 62.100 -0.007 0.000 1.075 5 T CB 0.734 69.603 68.868 0.002 0.000 0.986 5 T HN 0.364 nan 8.240 nan 0.000 0.523 6 L N 2.364 123.584 121.223 -0.004 0.000 2.344 6 L HA 0.481 4.821 4.340 0.001 0.000 0.272 6 L C 1.130 177.996 176.870 -0.006 0.000 1.035 6 L CA -1.109 53.726 54.840 -0.008 0.000 0.807 6 L CB 1.809 43.868 42.059 0.000 0.000 1.237 6 L HN 1.009 nan 8.230 nan 0.000 0.442 7 S N 0.777 116.472 115.700 -0.009 0.000 2.600 7 S HA 0.265 4.736 4.470 0.001 0.000 0.265 7 S C 1.099 175.694 174.600 -0.007 0.000 1.325 7 S CA -0.108 58.088 58.200 -0.007 0.000 1.002 7 S CB 1.401 64.596 63.200 -0.008 0.000 0.921 7 S HN 0.713 nan 8.310 nan 0.000 0.554 8 A N 1.039 123.856 122.820 -0.005 0.000 1.917 8 A HA -0.036 4.285 4.320 0.001 0.000 0.219 8 A C 2.151 179.728 177.584 -0.011 0.000 1.182 8 A CA 1.617 53.650 52.037 -0.006 0.000 0.633 8 A CB -1.159 17.840 19.000 -0.002 0.000 0.819 8 A HN 0.834 nan 8.150 nan 0.000 0.448 9 L N -1.008 120.209 121.223 -0.010 0.000 2.141 9 L HA -0.157 4.183 4.340 0.001 0.000 0.209 9 L C 2.494 179.350 176.870 -0.023 0.000 1.094 9 L CA 1.357 56.188 54.840 -0.014 0.000 0.763 9 L CB -0.629 41.426 42.059 -0.007 0.000 0.908 9 L HN 0.457 nan 8.230 nan 0.000 0.437 10 E N -0.382 119.807 120.200 -0.018 0.000 2.106 10 E HA -0.197 4.153 4.350 0.001 0.000 0.192 10 E C 2.351 178.937 176.600 -0.024 0.000 0.984 10 E CA 1.435 57.824 56.400 -0.018 0.000 0.806 10 E CB -0.153 29.539 29.700 -0.013 0.000 0.750 10 E HN 0.536 nan 8.360 nan 0.000 0.458 11 C N 0.466 119.751 119.300 -0.024 0.000 2.432 11 C HA -0.114 4.346 4.460 0.001 0.000 0.277 11 C C 2.870 177.819 174.990 -0.070 0.000 1.249 11 C CA 1.169 60.169 59.018 -0.029 0.000 1.725 11 C CB -1.002 26.726 27.740 -0.020 0.000 2.028 11 C HN 0.504 nan 8.230 nan 0.000 0.477 12 T N 0.803 115.302 114.554 -0.092 0.000 2.699 12 T HA -0.216 4.134 4.350 0.001 0.000 0.268 12 T C 2.052 176.624 174.700 -0.213 0.000 1.036 12 T CA 1.939 63.925 62.100 -0.191 0.000 1.147 12 T CB -0.241 68.543 68.868 -0.139 0.000 0.862 12 T HN 0.568 nan 8.240 nan 0.000 0.446 13 K N 0.361 120.694 120.400 -0.111 0.000 2.097 13 K HA -0.001 4.319 4.320 0.001 0.000 0.206 13 K C 2.552 179.120 176.600 -0.054 0.000 1.049 13 K CA 0.745 56.986 56.287 -0.076 0.000 0.933 13 K CB -0.991 31.488 32.500 -0.035 0.000 0.717 13 K HN 0.356 nan 8.250 nan 0.000 0.442 14 V N 1.243 121.135 119.914 -0.037 0.000 2.307 14 V HA -0.184 3.937 4.120 0.001 0.000 0.245 14 V C 2.256 178.359 176.094 0.015 0.000 1.045 14 V CA 1.830 64.133 62.300 0.005 0.000 1.024 14 V CB -0.524 31.313 31.823 0.023 0.000 0.651 14 V HN 0.318 nan 8.190 nan 0.000 0.449 15 L N -0.371 120.827 121.223 -0.041 0.000 2.046 15 L HA -0.186 4.155 4.340 0.001 0.000 0.208 15 L C 2.625 179.530 176.870 0.059 0.000 1.077 15 L CA 1.969 56.812 54.840 0.005 0.000 0.747 15 L CB -1.007 40.964 42.059 -0.146 0.000 0.896 15 L HN 0.352 nan 8.230 nan 0.000 0.432 16 T N -0.196 114.256 114.554 -0.170 0.000 2.746 16 T HA -0.134 4.217 4.350 0.001 0.000 0.267 16 T C 1.906 176.629 174.700 0.038 0.000 1.039 16 T CA 1.358 63.401 62.100 -0.094 0.000 1.142 16 T CB -0.162 68.605 68.868 -0.169 0.000 0.866 16 T HN 0.446 nan 8.240 nan 0.000 0.444 17 A N 1.360 124.194 122.820 0.023 0.000 2.067 17 A HA 0.077 4.397 4.320 0.001 0.000 0.217 17 A C 1.203 178.810 177.584 0.039 0.000 1.156 17 A CA 0.491 52.547 52.037 0.032 0.000 0.683 17 A CB -0.070 18.947 19.000 0.029 0.000 0.808 17 A HN 0.363 nan 8.150 nan 0.000 0.455 18 N N -1.471 117.272 118.700 0.072 0.000 2.483 18 N HA 0.327 5.067 4.740 0.001 0.000 0.285 18 N C 0.786 176.201 175.510 -0.159 0.000 1.210 18 N CA 0.292 53.373 53.050 0.053 0.000 0.931 18 N CB 1.484 40.060 38.487 0.149 0.000 1.220 18 N HN 0.254 nan 8.380 nan 0.000 0.542 19 R N -2.034 118.325 120.500 -0.235 0.000 2.521 19 R HA 0.347 4.687 4.340 0.001 0.000 0.289 19 R C 0.109 176.249 176.300 -0.266 0.000 0.936 19 R CA -0.327 55.451 56.100 -0.536 0.000 1.089 19 R CB -0.743 29.329 30.300 -0.379 0.000 1.348 19 R HN 0.338 nan 8.270 nan 0.000 0.536 20 V N 0.273 120.240 119.914 0.089 0.000 2.656 20 V HA 0.919 5.039 4.120 0.001 0.000 0.307 20 V C -0.338 175.950 176.094 0.323 0.000 1.051 20 V CA 0.026 62.466 62.300 0.233 0.000 0.893 20 V CB 1.863 33.785 31.823 0.165 0.000 0.999 20 V HN 0.649 nan 8.190 nan 0.000 0.426 21 G N 4.868 113.827 108.800 0.266 0.000 2.766 21 G HA2 0.726 4.687 3.960 0.001 0.000 0.288 21 G HA3 0.726 4.687 3.960 0.001 0.000 0.288 21 G C -1.689 173.220 174.900 0.015 0.000 1.408 21 G CA -1.044 44.133 45.100 0.129 0.000 0.852 21 G HN 0.634 nan 8.290 nan 0.000 0.487 22 R N -0.782 119.699 120.500 -0.032 0.000 2.387 22 R HA 0.603 4.943 4.340 0.001 0.000 0.314 22 R C -0.891 175.365 176.300 -0.074 0.000 0.958 22 R CA -0.599 55.458 56.100 -0.072 0.000 0.846 22 R CB 1.576 31.825 30.300 -0.085 0.000 1.147 22 R HN 0.408 nan 8.270 nan 0.000 0.447 23 L N 2.173 123.341 121.223 -0.092 0.000 2.296 23 L HA 0.802 5.142 4.340 0.001 0.000 0.286 23 L C -0.915 175.882 176.870 -0.122 0.000 1.023 23 L CA -0.265 54.529 54.840 -0.077 0.000 0.812 23 L CB 1.619 43.654 42.059 -0.040 0.000 1.223 23 L HN 0.750 nan 8.230 nan 0.000 0.421 24 A N 4.723 127.497 122.820 -0.077 0.000 2.330 24 A HA 0.794 5.115 4.320 0.001 0.000 0.327 24 A C -0.335 177.246 177.584 -0.004 0.000 1.155 24 A CA -0.209 51.791 52.037 -0.061 0.000 0.803 24 A CB 0.691 19.671 19.000 -0.034 0.000 1.208 24 A HN 1.061 nan 8.150 nan 0.000 0.477 25 C N -0.072 119.264 119.300 0.059 0.000 3.161 25 C HA 1.048 5.509 4.460 0.001 0.000 0.330 25 C C 0.110 175.264 174.990 0.274 0.000 1.396 25 C CA -0.176 58.927 59.018 0.141 0.000 1.536 25 C CB 1.024 28.861 27.740 0.162 0.000 1.978 25 C HN 1.907 nan 8.230 nan 0.000 0.454 26 A N 0.621 123.588 122.820 0.245 0.000 2.594 26 A HA 0.888 5.209 4.320 0.001 0.000 0.295 26 A C -1.308 176.156 177.584 -0.199 0.000 1.071 26 A CA -0.417 51.711 52.037 0.152 0.000 0.685 26 A CB 1.521 20.547 19.000 0.044 0.000 1.285 26 A HN 1.099 nan 8.150 nan 0.000 0.405 27 K N 1.303 121.355 120.400 -0.579 0.000 2.553 27 K HA 0.427 4.747 4.320 0.001 0.000 0.250 27 K C -1.233 175.070 176.600 -0.495 0.000 0.953 27 K CA -0.398 55.394 56.287 -0.825 0.000 0.800 27 K CB 1.028 32.463 32.500 -1.776 0.000 1.243 27 K HN 0.675 nan 8.250 nan 0.000 0.435 28 D N 3.262 123.472 120.400 -0.318 0.000 2.701 28 D HA -0.204 4.436 4.640 0.001 0.000 0.235 28 D C 0.701 176.923 176.300 -0.130 0.000 1.155 28 D CA 2.003 55.887 54.000 -0.194 0.000 0.649 28 D CB -1.142 39.547 40.800 -0.184 0.000 1.050 28 D HN 1.101 nan 8.370 nan 0.000 0.425 29 G N -0.629 108.105 108.800 -0.110 0.000 2.199 29 G HA2 -0.367 3.594 3.960 0.001 0.000 0.254 29 G HA3 -0.367 3.594 3.960 0.001 0.000 0.254 29 G C 0.227 175.116 174.900 -0.019 0.000 0.982 29 G CA 0.624 45.692 45.100 -0.053 0.000 0.632 29 G HN 0.591 nan 8.290 nan 0.000 0.529 30 Q N 1.678 121.464 119.800 -0.023 0.000 2.331 30 Q HA 0.622 4.963 4.340 0.001 0.000 0.257 30 Q C -2.387 173.728 176.000 0.192 0.000 0.957 30 Q CA -2.259 53.592 55.803 0.081 0.000 0.923 30 Q CB 1.563 30.374 28.738 0.121 0.000 1.212 30 Q HN 0.300 nan 8.270 nan 0.000 0.443 31 P HA 0.194 nan 4.420 nan 0.000 0.276 31 P C -1.749 175.768 177.300 0.362 0.000 1.252 31 P CA -0.292 62.958 63.100 0.249 0.000 0.802 31 P CB 0.435 32.210 31.700 0.124 0.000 1.035 32 Y N 0.841 121.220 120.300 0.131 0.000 2.362 32 Y HA 0.549 5.100 4.550 0.001 0.000 0.326 32 Y C -1.937 173.928 175.900 -0.058 0.000 1.083 32 Y CA -1.169 56.910 58.100 -0.036 0.000 1.073 32 Y CB 1.234 39.525 38.460 -0.281 0.000 1.211 32 Y HN 0.221 nan 8.280 nan 0.000 0.433 33 V N 8.219 127.882 119.914 -0.418 0.000 2.588 33 V HA 0.916 5.036 4.120 0.001 0.000 0.304 33 V C -1.555 174.240 176.094 -0.498 0.000 1.042 33 V CA -0.235 61.830 62.300 -0.392 0.000 0.877 33 V CB 1.565 33.284 31.823 -0.173 0.000 0.996 33 V HN 0.903 nan 8.190 nan 0.000 0.425 34 V N 4.509 124.152 119.914 -0.453 0.000 3.078 34 V HA 0.831 4.952 4.120 0.001 0.000 0.311 34 V C -2.880 173.077 176.094 -0.229 0.000 1.138 34 V CA -2.239 59.850 62.300 -0.352 0.000 1.007 34 V CB 2.088 33.661 31.823 -0.416 0.000 1.045 34 V HN 0.726 nan 8.190 nan 0.000 0.432 35 P HA 0.594 nan 4.420 nan 0.000 0.277 35 P C -1.135 176.035 177.300 -0.218 0.000 1.240 35 P CA -0.232 62.764 63.100 -0.174 0.000 0.798 35 P CB 1.685 33.285 31.700 -0.166 0.000 0.979 36 L N 2.443 123.559 121.223 -0.180 0.000 2.513 36 L HA 0.444 4.785 4.340 0.001 0.000 0.261 36 L C -1.427 175.417 176.870 -0.043 0.000 0.945 36 L CA -0.750 53.998 54.840 -0.152 0.000 0.848 36 L CB 1.483 43.538 42.059 -0.006 0.000 1.334 36 L HN 0.151 nan 8.230 nan 0.000 0.407 37 Y N 4.124 124.454 120.300 0.051 0.000 2.304 37 Y HA 0.492 5.043 4.550 0.001 0.000 0.328 37 Y C -0.310 175.649 175.900 0.098 0.000 1.123 37 Y CA -0.033 58.100 58.100 0.056 0.000 1.218 37 Y CB 0.842 39.357 38.460 0.091 0.000 1.207 37 Y HN 0.536 nan 8.280 nan 0.000 0.495 38 Y N -0.160 120.246 120.300 0.177 0.000 2.609 38 Y HA 0.939 5.489 4.550 0.001 0.000 0.342 38 Y C -1.440 174.523 175.900 0.105 0.000 1.058 38 Y CA -2.182 55.986 58.100 0.114 0.000 1.055 38 Y CB 1.232 39.743 38.460 0.084 0.000 1.292 38 Y HN 0.597 nan 8.280 nan 0.000 0.476 39 A N 1.971 124.931 122.820 0.233 0.000 2.343 39 A HA 0.515 4.836 4.320 0.001 0.000 0.308 39 A C -2.116 175.734 177.584 0.444 0.000 1.092 39 A CA -0.718 51.428 52.037 0.180 0.000 0.751 39 A CB 0.348 19.423 19.000 0.125 0.000 1.203 39 A HN 0.843 nan 8.150 nan 0.000 0.452 40 Y N 2.479 122.988 120.300 0.348 0.000 2.335 40 Y HA 0.524 5.074 4.550 0.001 0.000 0.331 40 Y C 0.385 176.447 175.900 0.269 0.000 1.094 40 Y CA 0.839 59.144 58.100 0.342 0.000 1.253 40 Y CB 0.816 39.452 38.460 0.292 0.000 1.203 40 Y HN 0.715 nan 8.280 nan 0.000 0.508 41 S N 4.189 119.579 115.700 -0.517 0.000 2.548 41 S HA 0.303 4.774 4.470 0.001 0.000 0.278 41 S C -1.326 173.076 174.600 -0.331 0.000 1.150 41 S CA -0.346 57.625 58.200 -0.382 0.000 0.907 41 S CB 0.417 63.594 63.200 -0.037 0.000 1.108 41 S HN 1.000 nan 8.310 nan 0.000 0.459 42 D N 2.980 123.239 120.400 -0.234 0.000 2.723 42 D HA -0.086 4.555 4.640 0.001 0.000 0.236 42 D C 0.515 176.783 176.300 -0.053 0.000 1.138 42 D CA 1.532 55.538 54.000 0.009 0.000 0.676 42 D CB -2.083 38.815 40.800 0.163 0.000 1.069 42 D HN 1.948 nan 8.370 nan 0.000 0.430 43 A N -1.532 121.164 122.820 -0.206 0.000 2.872 43 A HA -0.236 4.084 4.320 0.001 0.000 0.273 43 A C 0.073 177.386 177.584 -0.451 0.000 1.442 43 A CA 1.617 53.551 52.037 -0.171 0.000 0.801 43 A CB -2.383 16.523 19.000 -0.156 0.000 1.031 43 A HN 1.004 nan 8.150 nan 0.000 0.582 44 H N -2.021 116.901 119.070 -0.246 0.000 2.821 44 H HA 0.729 5.285 4.556 0.001 0.000 0.373 44 H C -0.214 174.964 175.328 -0.251 0.000 1.165 44 H CA -0.721 55.154 56.048 -0.288 0.000 1.154 44 H CB 1.277 30.745 29.762 -0.490 0.000 1.765 44 H HN 0.292 nan 8.280 nan 0.000 0.549 45 L N 3.111 124.279 121.223 -0.091 0.000 2.280 45 L HA 0.368 4.708 4.340 0.001 0.000 0.287 45 L C -0.949 175.830 176.870 -0.151 0.000 1.023 45 L CA -0.672 54.166 54.840 -0.003 0.000 0.819 45 L CB 0.311 42.311 42.059 -0.098 0.000 1.212 45 L HN 0.484 nan 8.230 nan 0.000 0.420 46 Y N 2.176 122.486 120.300 0.017 0.000 2.334 46 Y HA 0.732 5.282 4.550 0.001 0.000 0.328 46 Y C 0.461 176.284 175.900 -0.128 0.000 1.130 46 Y CA -0.361 57.666 58.100 -0.123 0.000 1.163 46 Y CB 1.927 40.411 38.460 0.039 0.000 1.207 46 Y HN 0.667 nan 8.280 nan 0.000 0.471 47 A N 2.176 124.805 122.820 -0.319 0.000 2.610 47 A HA 0.804 5.124 4.320 0.001 0.000 0.291 47 A C -2.099 175.235 177.584 -0.417 0.000 1.086 47 A CA -0.741 51.117 52.037 -0.298 0.000 0.677 47 A CB 0.900 19.657 19.000 -0.405 0.000 1.278 47 A HN 0.512 nan 8.150 nan 0.000 0.414 48 F N 0.304 120.396 119.950 0.237 0.000 2.546 48 F HA 0.823 5.350 4.527 0.001 0.000 0.320 48 F C 0.773 176.925 175.800 0.586 0.000 1.076 48 F CA -0.022 58.288 58.000 0.517 0.000 0.928 48 F CB 2.560 41.927 39.000 0.612 0.000 1.189 48 F HN 0.673 nan 8.300 nan 0.000 0.465 52 G N 0.018 108.835 108.800 0.028 0.000 2.343 52 G HA2 0.241 4.202 3.960 0.001 0.000 0.289 52 G HA3 0.241 4.202 3.960 0.001 0.000 0.289 52 G C 0.148 175.012 174.900 -0.061 0.000 1.295 52 G CA -0.024 45.072 45.100 -0.007 0.000 0.869 52 G HN 0.655 nan 8.290 nan 0.000 0.522 53 K N 0.387 120.706 120.400 -0.136 0.000 2.001 53 K HA -0.194 4.127 4.320 0.001 0.000 0.214 53 K C 2.687 179.108 176.600 -0.298 0.000 1.050 53 K CA 2.409 58.496 56.287 -0.332 0.000 0.934 53 K CB -0.305 31.815 32.500 -0.634 0.000 0.718 53 K HN 0.532 nan 8.250 nan 0.000 0.443 54 K N 0.136 120.475 120.400 -0.101 0.000 2.097 54 K HA -0.147 4.174 4.320 0.001 0.000 0.206 54 K C 1.983 178.476 176.600 -0.179 0.000 1.049 54 K CA 1.472 57.722 56.287 -0.060 0.000 0.933 54 K CB -0.288 32.175 32.500 -0.061 0.000 0.717 54 K HN 0.090 nan 8.250 nan 0.000 0.442 55 I N 2.328 122.787 120.570 -0.185 0.000 2.179 55 I HA -0.179 3.992 4.170 0.001 0.000 0.242 55 I C 2.393 178.407 176.117 -0.171 0.000 1.088 55 I CA 1.397 62.547 61.300 -0.250 0.000 1.357 55 I CB -1.084 36.859 38.000 -0.096 0.000 1.051 55 I HN 0.263 nan 8.210 nan 0.000 0.409 56 E N -0.109 120.066 120.200 -0.042 0.000 2.085 56 E HA -0.190 4.160 4.350 0.001 0.000 0.194 56 E C 0.834 177.516 176.600 0.137 0.000 0.994 56 E CA 0.748 57.180 56.400 0.053 0.000 0.801 56 E CB -0.309 29.458 29.700 0.111 0.000 0.743 56 E HN 0.333 nan 8.360 nan 0.000 0.453 60 A N 1.051 123.840 122.820 -0.051 0.000 1.970 60 A HA 0.051 4.371 4.320 0.001 0.000 0.216 60 A C 0.698 178.242 177.584 -0.067 0.000 1.170 60 A CA 1.334 53.335 52.037 -0.060 0.000 0.645 60 A CB -0.061 18.880 19.000 -0.097 0.000 0.816 60 A HN 0.184 nan 8.150 nan 0.000 0.447 61 N N -0.594 118.062 118.700 -0.074 0.000 2.609 61 N HA 0.287 5.027 4.740 0.001 0.000 0.268 61 N C -2.689 172.801 175.510 -0.032 0.000 1.106 61 N CA -1.882 51.133 53.050 -0.059 0.000 0.823 61 N CB 1.700 40.134 38.487 -0.089 0.000 1.263 61 N HN -0.062 nan 8.380 nan 0.000 0.533 62 P HA 0.093 nan 4.420 nan 0.000 0.249 62 P C -0.287 177.046 177.300 0.054 0.000 1.241 62 P CA 0.098 63.238 63.100 0.067 0.000 0.781 62 P CB 0.198 31.978 31.700 0.132 0.000 1.088 63 R N 0.805 121.317 120.500 0.020 0.000 2.401 63 R HA 0.330 4.671 4.340 0.001 0.000 0.299 63 R C 0.456 176.767 176.300 0.019 0.000 1.064 63 R CA -0.070 56.040 56.100 0.017 0.000 1.000 63 R CB 0.623 30.924 30.300 0.003 0.000 0.973 63 R HN 0.036 nan 8.270 nan 0.000 0.438 64 V N -1.163 118.765 119.914 0.023 0.000 3.160 64 V HA 0.760 4.880 4.120 0.001 0.000 0.310 64 V C -0.744 175.354 176.094 0.007 0.000 1.181 64 V CA -0.831 61.481 62.300 0.019 0.000 1.047 64 V CB 2.280 34.121 31.823 0.031 0.000 1.068 64 V HN 0.620 nan 8.190 nan 0.000 0.441 65 S N 0.247 115.946 115.700 -0.002 0.000 2.536 65 S HA 0.869 5.340 4.470 0.001 0.000 0.287 65 S C -1.283 173.300 174.600 -0.028 0.000 1.101 65 S CA -0.417 57.774 58.200 -0.015 0.000 0.950 65 S CB 1.730 64.922 63.200 -0.014 0.000 1.056 65 S HN 1.224 nan 8.310 nan 0.000 0.481 66 V N 4.528 124.417 119.914 -0.042 0.000 2.588 66 V HA 0.592 4.713 4.120 0.001 0.000 0.304 66 V C -0.608 175.446 176.094 -0.068 0.000 1.042 66 V CA -0.705 61.557 62.300 -0.064 0.000 0.877 66 V CB 1.806 33.569 31.823 -0.100 0.000 0.996 66 V HN 0.849 nan 8.190 nan 0.000 0.425 67 Q N 3.066 122.828 119.800 -0.063 0.000 2.333 67 Q HA 0.729 5.069 4.340 0.001 0.000 0.267 67 Q C -1.939 174.037 176.000 -0.040 0.000 1.012 67 Q CA -0.359 55.412 55.803 -0.053 0.000 0.824 67 Q CB 2.281 30.985 28.738 -0.057 0.000 1.290 67 Q HN 0.598 nan 8.270 nan 0.000 0.449 68 V N 3.775 123.676 119.914 -0.022 0.000 2.760 68 V HA 0.471 4.592 4.120 0.001 0.000 0.309 68 V C -1.009 175.098 176.094 0.022 0.000 1.077 68 V CA -0.708 61.606 62.300 0.024 0.000 0.910 68 V CB 2.203 34.055 31.823 0.048 0.000 1.008 68 V HN 0.958 nan 8.190 nan 0.000 0.424 69 D N 1.952 122.362 120.400 0.016 0.000 2.596 69 D HA 0.773 5.414 4.640 0.001 0.000 0.262 69 D C -1.012 175.288 176.300 -0.001 0.000 1.210 69 D CA -0.804 53.202 54.000 0.010 0.000 0.873 69 D CB 1.901 42.665 40.800 -0.059 0.000 1.408 69 D HN 0.693 nan 8.370 nan 0.000 0.441 70 E N -1.367 118.843 120.200 0.018 0.000 2.413 70 E HA 0.404 4.755 4.350 0.001 0.000 0.277 70 E C -1.141 175.465 176.600 0.011 0.000 0.958 70 E CA -0.968 55.427 56.400 -0.009 0.000 0.779 70 E CB 1.158 30.893 29.700 0.060 0.000 1.278 70 E HN 0.547 nan 8.360 nan 0.000 0.456 71 H N -0.132 119.016 119.070 0.130 0.000 2.690 71 H HA 0.437 4.993 4.556 0.001 0.000 0.365 71 H C 0.553 175.949 175.328 0.112 0.000 1.142 71 H CA 0.688 56.821 56.048 0.141 0.000 1.417 71 H CB 1.468 31.290 29.762 0.100 0.000 1.446 71 H HN 0.666 nan 8.280 nan 0.000 0.599 72 G N 0.375 109.327 108.800 0.255 0.000 3.341 72 G HA2 0.145 4.105 3.960 0.001 0.000 0.177 72 G HA3 0.145 4.105 3.960 0.001 0.000 0.177 72 G C -0.795 174.167 174.900 0.104 0.000 1.236 72 G CA -0.609 44.571 45.100 0.133 0.000 0.888 72 G HN 0.608 nan 8.290 nan 0.000 0.644 73 Q N 0.526 120.358 119.800 0.054 0.000 2.235 73 Q HA 0.512 4.853 4.340 0.001 0.000 0.250 73 Q C 0.800 176.816 176.000 0.025 0.000 0.909 73 Q CA 0.062 55.882 55.803 0.028 0.000 0.910 73 Q CB 0.869 29.612 28.738 0.009 0.000 1.223 73 Q HN 1.499 nan 8.270 nan 0.000 0.432 74 G N 2.067 110.875 108.800 0.013 0.000 2.685 74 G HA2 -0.495 3.465 3.960 0.001 0.000 0.329 74 G HA3 -0.495 3.465 3.960 0.001 0.000 0.329 74 G C 0.755 175.676 174.900 0.034 0.000 1.271 74 G CA 1.857 46.965 45.100 0.012 0.000 1.003 74 G HN 1.095 nan 8.290 nan 0.000 0.549 75 R N 1.239 121.774 120.500 0.058 0.000 2.320 75 R HA 0.593 4.934 4.340 0.001 0.000 0.211 75 R C 1.714 178.129 176.300 0.191 0.000 0.931 75 R CA 1.629 57.803 56.100 0.123 0.000 1.071 75 R CB -0.768 29.598 30.300 0.110 0.000 1.025 75 R HN 2.075 nan 8.270 nan 0.000 0.495 76 G N 0.391 109.253 108.800 0.103 0.000 2.614 76 G HA2 0.375 4.335 3.960 0.001 0.000 0.239 76 G HA3 0.375 4.335 3.960 0.001 0.000 0.239 76 G C 0.168 175.190 174.900 0.204 0.000 1.240 76 G CA 0.316 45.427 45.100 0.019 0.000 0.842 76 G HN 0.801 nan 8.290 nan 0.000 0.584 77 W N -0.881 120.455 121.300 0.060 0.000 3.059 77 W HA 0.641 5.302 4.660 0.001 0.000 0.329 77 W C -1.466 175.062 176.519 0.016 0.000 1.246 77 W CA -1.067 56.303 57.345 0.042 0.000 1.190 77 W CB 1.065 30.540 29.460 0.025 0.000 1.423 77 W HN 0.400 nan 8.180 nan 0.000 0.571 78 K N 1.604 122.256 120.400 0.420 0.000 2.427 78 K HA 0.550 4.871 4.320 0.001 0.000 0.252 78 K C -1.052 175.778 176.600 0.383 0.000 0.931 78 K CA -0.631 55.837 56.287 0.302 0.000 0.793 78 K CB 2.624 35.199 32.500 0.125 0.000 1.211 78 K HN 0.419 nan 8.250 nan 0.000 0.426 79 S N 1.729 117.660 115.700 0.385 0.000 2.541 79 S HA 0.608 5.078 4.470 0.001 0.000 0.280 79 S C -1.357 173.323 174.600 0.132 0.000 1.112 79 S CA -0.610 57.716 58.200 0.211 0.000 0.925 79 S CB 1.437 64.737 63.200 0.167 0.000 1.067 79 S HN 0.251 nan 8.310 nan 0.000 0.479 80 V N 3.937 123.888 119.914 0.061 0.000 2.604 80 V HA 0.636 4.756 4.120 0.001 0.000 0.305 80 V C -0.747 175.348 176.094 0.002 0.000 1.043 80 V CA -0.602 61.715 62.300 0.029 0.000 0.888 80 V CB 2.000 33.828 31.823 0.007 0.000 0.995 80 V HN 0.761 nan 8.190 nan 0.000 0.429 81 V N 5.026 124.940 119.914 0.000 0.000 2.448 81 V HA 0.508 4.628 4.120 0.001 0.000 0.295 81 V C -0.305 175.776 176.094 -0.020 0.000 1.025 81 V CA -0.610 61.681 62.300 -0.015 0.000 0.859 81 V CB 1.946 33.764 31.823 -0.008 0.000 0.988 81 V HN 0.579 nan 8.190 nan 0.000 0.431 82 V N 3.963 123.856 119.914 -0.034 0.000 2.435 82 V HA 0.476 4.597 4.120 0.001 0.000 0.290 82 V C -0.599 175.479 176.094 -0.027 0.000 1.030 82 V CA -0.592 61.687 62.300 -0.035 0.000 0.881 82 V CB 1.972 33.762 31.823 -0.055 0.000 0.983 82 V HN 0.836 nan 8.190 nan 0.000 0.445 83 D N 3.904 124.292 120.400 -0.020 0.000 2.303 83 D HA 0.633 5.274 4.640 0.001 0.000 0.236 83 D C 0.209 176.501 176.300 -0.014 0.000 1.068 83 D CA 0.166 54.158 54.000 -0.014 0.000 0.830 83 D CB 2.240 43.035 40.800 -0.010 0.000 1.109 83 D HN 0.732 nan 8.370 nan 0.000 0.496 84 G N 0.810 109.606 108.800 -0.006 0.000 2.798 84 G HA2 0.614 4.575 3.960 0.001 0.000 0.286 84 G HA3 0.614 4.575 3.960 0.001 0.000 0.286 84 G C -1.129 173.782 174.900 0.018 0.000 1.389 84 G CA -0.894 44.205 45.100 -0.002 0.000 0.894 84 G HN 0.347 nan 8.290 nan 0.000 0.488 85 R N -0.388 120.127 120.500 0.025 0.000 2.476 85 R HA 0.407 4.748 4.340 0.001 0.000 0.305 85 R C -1.526 174.826 176.300 0.086 0.000 0.965 85 R CA -0.781 55.349 56.100 0.050 0.000 0.867 85 R CB 1.434 31.749 30.300 0.024 0.000 1.176 85 R HN 0.582 nan 8.270 nan 0.000 0.447 86 Y N 3.431 123.718 120.300 -0.021 0.000 2.632 86 Y HA 0.055 4.606 4.550 0.001 0.000 0.329 86 Y C -0.858 175.020 175.900 -0.036 0.000 1.174 86 Y CA 0.722 58.805 58.100 -0.029 0.000 1.469 86 Y CB 0.764 39.171 38.460 -0.089 0.000 1.242 86 Y HN 0.598 nan 8.280 nan 0.000 0.540 87 E N 5.351 125.228 120.200 -0.538 0.000 2.220 87 E HA 0.148 4.498 4.350 0.001 0.000 0.256 87 E C -1.161 174.967 176.600 -0.787 0.000 0.881 87 E CA -0.780 55.294 56.400 -0.544 0.000 0.766 87 E CB 1.383 30.892 29.700 -0.318 0.000 1.187 87 E HN 0.655 nan 8.360 nan 0.000 0.419 88 E N 3.262 122.976 120.200 -0.810 0.000 2.383 88 E HA 0.127 4.478 4.350 0.001 0.000 0.264 88 E C -0.825 175.529 176.600 -0.410 0.000 1.050 88 E CA -0.191 55.892 56.400 -0.528 0.000 0.896 88 E CB 0.618 30.196 29.700 -0.203 0.000 0.982 88 E HN 0.424 nan 8.360 nan 0.000 0.424 89 L N 6.875 127.851 121.223 -0.412 0.000 2.387 89 L HA 0.375 4.715 4.340 0.001 0.000 0.259 89 L C -2.201 174.573 176.870 -0.160 0.000 1.050 89 L CA -2.155 52.345 54.840 -0.566 0.000 0.922 89 L CB 1.071 42.622 42.059 -0.846 0.000 1.280 89 L HN 0.430 nan 8.230 nan 0.000 0.449 90 P HA -0.048 nan 4.420 nan 0.000 0.269 90 P C -0.321 177.102 177.300 0.206 0.000 1.217 90 P CA -0.266 62.906 63.100 0.120 0.000 0.783 90 P CB 0.621 32.397 31.700 0.127 0.000 0.898 91 D N 2.011 122.512 120.400 0.169 0.000 2.671 91 D HA 0.133 4.773 4.640 0.001 0.000 0.228 91 D C -0.608 175.764 176.300 0.121 0.000 1.102 91 D CA 0.391 54.484 54.000 0.155 0.000 1.044 91 D CB -1.026 39.842 40.800 0.114 0.000 1.113 91 D HN 0.181 nan 8.370 nan 0.000 0.480 92 L N 1.352 122.665 121.223 0.149 0.000 2.301 92 L HA 0.368 4.709 4.340 0.001 0.000 0.264 92 L C 1.468 178.365 176.870 0.045 0.000 1.016 92 L CA -1.144 53.745 54.840 0.081 0.000 0.821 92 L CB 1.417 43.518 42.059 0.070 0.000 1.346 92 L HN -0.056 nan 8.230 nan 0.000 0.429 93 I N 1.379 121.949 120.570 -0.001 0.000 2.454 93 I HA -0.120 4.051 4.170 0.001 0.000 0.254 93 I C 1.996 178.079 176.117 -0.058 0.000 1.156 93 I CA 1.721 63.009 61.300 -0.020 0.000 1.433 93 I CB -0.290 37.696 38.000 -0.024 0.000 1.082 93 I HN 0.756 nan 8.210 nan 0.000 0.432 94 G N -0.988 107.732 108.800 -0.134 0.000 2.509 94 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 94 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 94 G C 1.306 176.024 174.900 -0.304 0.000 1.124 94 G CA 0.667 45.618 45.100 -0.248 0.000 0.776 94 G HN 0.536 nan 8.290 nan 0.000 0.547 95 H N -1.001 118.094 119.070 0.043 0.000 2.672 95 H HA 0.198 4.754 4.556 0.001 0.000 0.277 95 H C 1.911 177.292 175.328 0.088 0.000 1.074 95 H CA 0.234 56.336 56.048 0.091 0.000 1.173 95 H CB 0.843 30.690 29.762 0.141 0.000 1.558 95 H HN 0.269 nan 8.280 nan 0.000 0.539 96 K N 1.579 122.036 120.400 0.094 0.000 2.057 96 K HA -0.078 4.242 4.320 0.001 0.000 0.206 96 K C 1.985 178.551 176.600 -0.056 0.000 1.050 96 K CA 0.699 57.001 56.287 0.024 0.000 0.935 96 K CB -0.401 32.092 32.500 -0.011 0.000 0.715 96 K HN 0.175 nan 8.250 nan 0.000 0.439 97 L N 1.122 122.284 121.223 -0.102 0.000 2.056 97 L HA -0.107 4.234 4.340 0.001 0.000 0.207 97 L C 2.050 178.690 176.870 -0.384 0.000 1.078 97 L CA 1.674 56.335 54.840 -0.297 0.000 0.749 97 L CB -0.567 41.338 42.059 -0.257 0.000 0.901 97 L HN 0.295 nan 8.230 nan 0.000 0.433 98 Q N -0.695 119.053 119.800 -0.087 0.000 2.061 98 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 98 Q C 2.420 178.443 176.000 0.038 0.000 0.984 98 Q CA 2.089 57.926 55.803 0.056 0.000 0.846 98 Q CB -0.326 28.585 28.738 0.289 0.000 0.902 98 Q HN 0.478 nan 8.270 nan 0.000 0.421 99 R N 0.537 121.023 120.500 -0.024 0.000 2.073 99 R HA -0.173 4.168 4.340 0.001 0.000 0.234 99 R C 1.522 177.726 176.300 -0.159 0.000 1.134 99 R CA 1.837 57.679 56.100 -0.431 0.000 0.952 99 R CB -0.019 30.149 30.300 -0.220 0.000 0.850 99 R HN 0.249 nan 8.270 nan 0.000 0.433 100 D N -0.511 119.825 120.400 -0.108 0.000 2.104 100 D HA -0.158 4.483 4.640 0.001 0.000 0.194 100 D C 1.841 178.186 176.300 0.074 0.000 0.994 100 D CA 1.511 55.493 54.000 -0.030 0.000 0.830 100 D CB -0.526 40.221 40.800 -0.087 0.000 0.959 100 D HN 0.513 nan 8.370 nan 0.000 0.452 101 H N 0.363 119.429 119.070 -0.007 0.000 2.290 101 H HA -0.075 4.481 4.556 0.001 0.000 0.298 101 H C 2.112 177.430 175.328 -0.016 0.000 1.087 101 H CA 1.076 57.107 56.048 -0.027 0.000 1.291 101 H CB 0.071 29.794 29.762 -0.065 0.000 1.369 101 H HN 0.116 nan 8.280 nan 0.000 0.492 102 A N 1.423 124.326 122.820 0.139 0.000 1.908 102 A HA -0.210 4.110 4.320 0.001 0.000 0.218 102 A C 2.192 179.936 177.584 0.266 0.000 1.181 102 A CA 1.375 53.524 52.037 0.187 0.000 0.627 102 A CB -1.114 18.037 19.000 0.251 0.000 0.818 102 A HN 0.731 nan 8.150 nan 0.000 0.445 103 W N 0.980 122.284 121.300 0.007 0.000 2.388 103 W HA -0.124 4.536 4.660 0.001 0.000 0.294 103 W C 1.944 178.339 176.519 -0.206 0.000 1.212 103 W CA 1.583 58.758 57.345 -0.283 0.000 1.271 103 W CB -0.209 28.985 29.460 -0.443 0.000 1.126 103 W HN 0.387 nan 8.180 nan 0.000 0.535 104 S N 0.602 116.238 115.700 -0.108 0.000 2.382 104 S HA -0.168 4.302 4.470 0.001 0.000 0.228 104 S C 1.723 176.179 174.600 -0.240 0.000 1.027 104 S CA 1.515 59.605 58.200 -0.184 0.000 0.991 104 S CB -0.457 62.723 63.200 -0.032 0.000 0.823 104 S HN 0.119 nan 8.310 nan 0.000 0.469 105 V N 1.218 121.038 119.914 -0.158 0.000 2.488 105 V HA 0.050 4.171 4.120 0.001 0.000 0.246 105 V C 1.759 177.742 176.094 -0.185 0.000 1.046 105 V CA 1.277 63.495 62.300 -0.136 0.000 1.053 105 V CB -0.387 31.397 31.823 -0.065 0.000 0.679 105 V HN 0.407 nan 8.190 nan 0.000 0.458 106 L N -0.421 120.655 121.223 -0.245 0.000 2.585 106 L HA 0.083 4.424 4.340 0.001 0.000 0.226 106 L C 2.463 178.949 176.870 -0.640 0.000 1.113 106 L CA 0.690 55.368 54.840 -0.270 0.000 0.876 106 L CB -0.160 41.900 42.059 0.002 0.000 1.072 106 L HN 0.352 nan 8.230 nan 0.000 0.468 107 S N 0.687 115.778 115.700 -1.014 0.000 2.359 107 S HA -0.265 4.206 4.470 0.001 0.000 0.224 107 S C 2.137 176.167 174.600 -0.949 0.000 1.035 107 S CA 1.633 58.950 58.200 -1.471 0.000 1.018 107 S CB -0.050 62.319 63.200 -1.386 0.000 0.876 107 S HN 0.349 nan 8.310 nan 0.000 0.448 108 K N 0.044 119.977 120.400 -0.779 0.000 2.009 108 K HA -0.192 4.128 4.320 0.001 0.000 0.210 108 K C 2.113 177.878 176.600 -1.392 0.000 1.049 108 K CA 1.904 57.670 56.287 -0.868 0.000 0.929 108 K CB -0.559 31.470 32.500 -0.786 0.000 0.714 108 K HN 0.610 nan 8.250 nan 0.000 0.440 109 H N -0.243 118.048 119.070 -1.298 0.000 2.387 109 H HA -0.063 4.493 4.556 0.001 0.000 0.299 109 H C 2.058 176.910 175.328 -0.794 0.000 1.090 109 H CA 1.736 56.883 56.048 -1.500 0.000 1.332 109 H CB -0.228 28.767 29.762 -1.280 0.000 1.386 109 H HN 0.296 nan 8.280 nan 0.000 0.516 110 T N 1.143 115.385 114.554 -0.521 0.000 2.849 110 T HA -0.117 4.234 4.350 0.001 0.000 0.270 110 T C 1.341 175.567 174.700 -0.790 0.000 1.066 110 T CA 1.249 62.961 62.100 -0.646 0.000 1.130 110 T CB -0.193 68.317 68.868 -0.597 0.000 0.864 110 T HN 0.359 nan 8.240 nan 0.000 0.481 111 D N 0.012 120.036 120.400 -0.627 0.000 2.350 111 D HA -0.055 4.586 4.640 0.001 0.000 0.216 111 D C 1.068 177.340 176.300 -0.048 0.000 0.968 111 D CA 0.585 54.374 54.000 -0.350 0.000 0.894 111 D CB -0.044 40.588 40.800 -0.279 0.000 0.909 111 D HN 0.586 nan 8.370 nan 0.000 0.520 112 W N 0.019 121.263 121.300 -0.094 0.000 3.290 112 W HA 0.145 4.806 4.660 0.001 0.000 0.287 112 W C 1.574 178.246 176.519 0.254 0.000 1.288 112 W CA -0.442 56.967 57.345 0.107 0.000 1.725 112 W CB -1.000 28.596 29.460 0.227 0.000 1.103 112 W HN 0.248 nan 8.180 nan 0.000 0.670 113 W N -0.359 121.157 121.300 0.360 0.000 2.977 113 W HA 0.292 4.952 4.660 0.000 0.000 0.236 113 W C 0.118 176.762 176.519 0.208 0.000 1.053 113 W CA -0.245 57.255 57.345 0.260 0.000 1.375 113 W CB -0.359 29.248 29.460 0.245 0.000 0.814 113 W HN -0.206 nan 8.180 nan 0.000 0.713 114 E N 4.262 124.206 120.200 -0.426 0.000 2.406 114 E HA 0.099 4.450 4.350 0.001 0.000 0.258 114 E C -1.918 174.679 176.600 -0.004 0.000 1.043 114 E CA -1.393 54.807 56.400 -0.333 0.000 0.929 114 E CB 0.587 29.944 29.700 -0.572 0.000 0.969 114 E HN -0.187 nan 8.360 nan 0.000 0.462 115 P HA 0.137 nan 4.420 nan 0.000 0.271 115 P C -0.200 177.129 177.300 0.048 0.000 1.220 115 P CA -0.315 62.841 63.100 0.092 0.000 0.768 115 P CB 1.171 32.941 31.700 0.116 0.000 0.848 116 G N 2.220 111.043 108.800 0.038 0.000 2.636 116 G HA2 0.416 4.376 3.960 0.001 0.000 0.246 116 G HA3 0.416 4.376 3.960 0.001 0.000 0.246 116 G C -0.235 174.681 174.900 0.026 0.000 1.216 116 G CA -0.381 44.735 45.100 0.025 0.000 0.854 116 G HN 0.674 nan 8.290 nan 0.000 0.572 117 A N 0.444 123.275 122.820 0.019 0.000 2.477 117 A HA 0.512 4.832 4.320 0.001 0.000 0.246 117 A C 0.727 178.322 177.584 0.018 0.000 1.078 117 A CA -0.225 51.822 52.037 0.017 0.000 0.770 117 A CB -0.300 18.707 19.000 0.011 0.000 1.011 117 A HN 1.292 nan 8.150 nan 0.000 0.494 129 A N 3.089 125.851 122.820 -0.097 0.000 1.881 129 A HA 0.488 4.808 4.320 0.001 0.000 0.210 129 A C -0.261 177.349 177.584 0.042 0.000 1.239 129 A CA 0.743 52.762 52.037 -0.029 0.000 0.629 129 A CB -1.292 17.678 19.000 -0.050 0.000 0.906 129 A HN 0.547 nan 8.150 nan 0.000 0.460 130 P HA 0.046 nan 4.420 nan 0.000 0.253 130 P C -0.345 176.956 177.300 0.001 0.000 1.260 130 P CA 0.204 63.298 63.100 -0.010 0.000 0.800 130 P CB -0.348 31.311 31.700 -0.068 0.000 1.162 131 H N 0.123 119.271 119.070 0.129 0.000 2.652 131 H HA 0.188 4.744 4.556 0.001 0.000 0.349 131 H C 0.097 175.625 175.328 0.333 0.000 1.099 131 H CA -0.281 55.938 56.048 0.285 0.000 1.417 131 H CB 1.679 31.650 29.762 0.349 0.000 1.457 131 H HN -0.167 nan 8.280 nan 0.000 0.568 132 V N 5.334 125.553 119.914 0.509 0.000 2.406 132 V HA -0.005 4.115 4.120 0.001 0.000 0.272 132 V C 0.033 176.470 176.094 0.572 0.000 1.043 132 V CA -0.365 62.207 62.300 0.454 0.000 0.915 132 V CB 0.248 32.293 31.823 0.370 0.000 0.988 132 V HN 0.410 nan 8.190 nan 0.000 0.466 133 F N 8.149 128.217 119.950 0.198 0.000 2.404 133 F HA 0.831 5.358 4.527 0.001 0.000 0.339 133 F C -0.493 175.287 175.800 -0.033 0.000 1.105 133 F CA -1.919 55.970 58.000 -0.185 0.000 1.087 133 F CB 1.143 39.997 39.000 -0.244 0.000 1.143 133 F HN 0.464 nan 8.300 nan 0.000 0.491 134 F N 4.197 123.780 119.950 -0.612 0.000 2.741 134 F HA 0.740 5.267 4.527 0.001 0.000 0.313 134 F C -1.756 173.624 175.800 -0.701 0.000 1.153 134 F CA -1.444 56.150 58.000 -0.676 0.000 0.931 134 F CB 1.341 40.108 39.000 -0.389 0.000 1.335 134 F HN 0.592 nan 8.300 nan 0.000 0.460 135 R N 1.724 121.899 120.500 -0.542 0.000 2.795 135 R HA 0.741 5.081 4.340 0.001 0.000 0.275 135 R C -1.900 174.299 176.300 -0.168 0.000 0.981 135 R CA -0.957 54.798 56.100 -0.575 0.000 0.917 135 R CB 2.143 31.814 30.300 -1.048 0.000 1.202 135 R HN 0.604 nan 8.270 nan 0.000 0.469 136 I N 3.488 124.000 120.570 -0.096 0.000 2.297 136 I HA 0.168 4.338 4.170 0.001 0.000 0.291 136 I C -0.118 175.980 176.117 -0.031 0.000 1.033 136 I CA -1.104 60.200 61.300 0.006 0.000 1.253 136 I CB 0.818 38.845 38.000 0.046 0.000 1.396 136 I HN 0.580 nan 8.210 nan 0.000 0.476 137 L N 8.556 129.781 121.223 0.004 0.000 2.410 137 L HA 0.310 4.651 4.340 0.001 0.000 0.273 137 L C 0.015 176.823 176.870 -0.104 0.000 1.144 137 L CA 0.343 55.140 54.840 -0.072 0.000 0.863 137 L CB 0.113 42.156 42.059 -0.027 0.000 1.140 137 L HN 0.345 nan 8.230 nan 0.000 0.463 138 I N 6.327 126.802 120.570 -0.159 0.000 2.347 138 I HA 0.093 4.263 4.170 0.001 0.000 0.294 138 I C 0.909 176.979 176.117 -0.078 0.000 1.090 138 I CA 0.184 61.432 61.300 -0.086 0.000 1.314 138 I CB 0.405 38.376 38.000 -0.048 0.000 1.423 138 I HN 0.760 nan 8.210 nan 0.000 0.503 139 E N 4.440 124.610 120.200 -0.048 0.000 2.132 139 E HA 0.064 4.415 4.350 0.001 0.000 0.193 139 E C 0.027 176.612 176.600 -0.025 0.000 0.951 139 E CA 0.392 56.770 56.400 -0.037 0.000 0.843 139 E CB 0.419 30.103 29.700 -0.026 0.000 0.807 139 E HN 0.567 nan 8.360 nan 0.000 0.467 140 Q N 0.659 120.447 119.800 -0.020 0.000 2.394 140 Q HA 0.558 4.899 4.340 0.001 0.000 0.273 140 Q C -1.021 174.971 176.000 -0.013 0.000 1.089 140 Q CA -0.620 55.175 55.803 -0.013 0.000 0.812 140 Q CB 3.043 31.775 28.738 -0.009 0.000 1.353 140 Q HN 0.003 nan 8.270 nan 0.000 0.438 141 V N 0.841 120.749 119.914 -0.009 0.000 2.851 141 V HA 0.748 4.868 4.120 0.001 0.000 0.307 141 V C -1.392 174.700 176.094 -0.003 0.000 1.129 141 V CA -0.244 62.051 62.300 -0.009 0.000 0.932 141 V CB 2.221 34.037 31.823 -0.011 0.000 1.024 141 V HN 0.979 nan 8.190 nan 0.000 0.426 142 S N 4.137 119.838 115.700 0.001 0.000 2.599 142 S HA 1.004 5.475 4.470 0.001 0.000 0.287 142 S C -0.363 174.249 174.600 0.020 0.000 1.105 142 S CA -0.191 58.015 58.200 0.010 0.000 0.899 142 S CB 2.001 65.210 63.200 0.014 0.000 1.100 142 S HN 1.739 nan 8.310 nan 0.000 0.482 143 G N 0.753 109.571 108.800 0.029 0.000 2.659 143 G HA2 0.707 4.668 3.960 0.001 0.000 0.296 143 G HA3 0.707 4.668 3.960 0.001 0.000 0.296 143 G C -1.560 173.378 174.900 0.063 0.000 1.369 143 G CA -0.901 44.227 45.100 0.048 0.000 0.937 143 G HN 0.591 nan 8.290 nan 0.000 0.485 144 R N 0.312 120.880 120.500 0.113 0.000 2.725 144 R HA 0.533 4.873 4.340 0.001 0.000 0.277 144 R C -1.274 175.040 176.300 0.023 0.000 0.987 144 R CA -0.795 55.367 56.100 0.103 0.000 0.901 144 R CB 2.829 33.278 30.300 0.249 0.000 1.207 144 R HN 0.729 nan 8.270 nan 0.000 0.463 145 E N 1.104 121.189 120.200 -0.192 0.000 2.256 145 E HA 0.585 4.935 4.350 0.001 0.000 0.268 145 E C -1.485 174.698 176.600 -0.695 0.000 0.877 145 E CA -0.645 55.502 56.400 -0.422 0.000 0.757 145 E CB 2.127 31.692 29.700 -0.225 0.000 1.183 145 E HN 0.677 nan 8.360 nan 0.000 0.418 146 A N 3.050 125.119 122.820 -1.252 0.000 2.276 146 A HA 0.581 4.902 4.320 0.001 0.000 0.316 146 A C -0.431 176.821 177.584 -0.553 0.000 1.229 146 A CA -0.458 51.012 52.037 -0.945 0.000 0.851 146 A CB 1.135 19.341 19.000 -1.323 0.000 1.165 146 A HN 0.556 nan 8.150 nan 0.000 0.513 147 S N 0.000 115.516 115.700 -0.307 0.000 2.498 147 S HA 0.000 4.470 4.470 0.001 0.000 0.327 147 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 147 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517