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 1ztk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 V N 3.790 123.740 119.914 0.061 0.000 2.539 17 V HA 0.671 4.790 4.120 -0.001 0.000 0.292 17 V C 1.194 177.316 176.094 0.048 0.000 1.045 17 V CA 0.481 62.815 62.300 0.058 0.000 0.945 17 V CB 1.393 33.254 31.823 0.062 0.000 0.993 17 V HN 1.138 nan 8.190 nan 0.000 0.464 18 G N 3.299 112.120 108.800 0.035 0.000 2.225 18 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.267 18 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.267 18 G C 0.447 175.366 174.900 0.033 0.000 1.024 18 G CA 0.307 45.421 45.100 0.022 0.000 0.784 18 G HN 1.334 nan 8.290 nan 0.000 0.507 19 G N -1.455 107.373 108.800 0.045 0.000 2.795 19 G HA2 0.960 4.919 3.960 -0.001 0.000 0.267 19 G HA3 0.960 4.919 3.960 -0.001 0.000 0.267 19 G C 0.071 175.012 174.900 0.070 0.000 1.362 19 G CA 0.571 45.712 45.100 0.069 0.000 1.048 19 G HN 1.442 nan 8.290 nan 0.000 0.547 20 T N -3.685 110.927 114.554 0.097 0.000 2.883 20 T HA 0.686 5.035 4.350 -0.001 0.000 0.296 20 T C 0.035 174.776 174.700 0.069 0.000 1.117 20 T CA 0.033 62.183 62.100 0.082 0.000 1.006 20 T CB 1.390 70.321 68.868 0.105 0.000 1.191 20 T HN 1.426 nan 8.240 nan 0.000 0.508 21 A N 1.667 124.516 122.820 0.048 0.000 2.540 21 A HA 0.503 4.823 4.320 -0.001 0.000 0.239 21 A C 0.798 178.406 177.584 0.041 0.000 1.061 21 A CA -0.094 51.962 52.037 0.031 0.000 0.758 21 A CB -0.464 18.552 19.000 0.028 0.000 0.991 21 A HN 1.106 nan 8.150 nan 0.000 0.502 22 S N 1.422 117.141 115.700 0.031 0.000 2.617 22 S HA 0.449 4.918 4.470 -0.001 0.000 0.269 22 S C 0.085 174.673 174.600 -0.019 0.000 1.292 22 S CA -0.596 57.638 58.200 0.057 0.000 1.010 22 S CB 0.539 63.820 63.200 0.135 0.000 0.944 22 S HN 0.742 nan 8.310 nan 0.000 0.536 23 V N 4.402 124.255 119.914 -0.100 0.000 2.607 23 V HA 0.353 4.472 4.120 -0.001 0.000 0.289 23 V C 0.887 176.898 176.094 -0.139 0.000 1.053 23 V CA -0.597 61.629 62.300 -0.123 0.000 0.996 23 V CB 0.994 32.711 31.823 -0.177 0.000 0.995 23 V HN 0.908 nan 8.190 nan 0.000 0.476 24 R N 2.829 123.277 120.500 -0.087 0.000 2.538 24 R HA 0.278 4.618 4.340 -0.001 0.000 0.282 24 R C 1.242 177.466 176.300 -0.128 0.000 1.009 24 R CA 1.132 57.190 56.100 -0.070 0.000 1.063 24 R CB -0.124 30.157 30.300 -0.031 0.000 0.945 24 R HN 1.145 nan 8.270 nan 0.000 0.414 25 G N 3.049 111.767 108.800 -0.136 0.000 2.184 25 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.264 25 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.264 25 G C 0.655 175.340 174.900 -0.358 0.000 0.975 25 G CA 0.636 45.623 45.100 -0.187 0.000 0.642 25 G HN 0.811 nan 8.290 nan 0.000 0.536 26 E N -0.806 119.094 120.200 -0.500 0.000 2.153 26 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 26 E C 0.707 176.471 176.600 -1.393 0.000 0.988 26 E CA 0.989 56.837 56.400 -0.920 0.000 0.811 26 E CB -0.061 29.015 29.700 -1.039 0.000 0.746 26 E HN 0.727 nan 8.360 nan 0.000 0.466 27 W N 0.704 121.553 121.300 -0.751 0.000 1.950 27 W HA 0.329 4.989 4.660 -0.001 0.000 0.289 27 W C -1.944 173.905 176.519 -1.117 0.000 0.883 27 W CA -1.728 54.833 57.345 -1.307 0.000 2.031 27 W CB 1.159 29.996 29.460 -1.038 0.000 2.266 27 W HN 0.025 nan 8.180 nan 0.000 0.400 28 P HA -0.206 nan 4.420 nan 0.000 0.223 28 P C 0.811 178.054 177.300 -0.096 0.000 1.144 28 P CA 1.662 64.594 63.100 -0.280 0.000 0.783 28 P CB 0.037 31.657 31.700 -0.133 0.000 0.771 29 W N -0.207 121.108 121.300 0.026 0.000 3.003 29 W HA 0.329 4.988 4.660 -0.001 0.000 0.257 29 W C 0.795 177.367 176.519 0.088 0.000 1.308 29 W CA -0.472 56.896 57.345 0.037 0.000 1.529 29 W CB -1.378 28.087 29.460 0.008 0.000 1.115 29 W HN -0.142 nan 8.180 nan 0.000 0.659 30 Q N 2.965 122.697 119.800 -0.113 0.000 2.313 30 Q HA 0.331 4.671 4.340 -0.001 0.000 0.266 30 Q C -0.268 175.867 176.000 0.226 0.000 0.989 30 Q CA -0.149 55.685 55.803 0.051 0.000 0.890 30 Q CB 1.126 29.792 28.738 -0.119 0.000 1.200 30 Q HN 0.240 nan 8.270 nan 0.000 0.396 31 V N 0.634 120.737 119.914 0.315 0.000 3.001 31 V HA 0.783 4.902 4.120 -0.001 0.000 0.314 31 V C -0.527 175.836 176.094 0.449 0.000 1.099 31 V CA -0.601 61.910 62.300 0.351 0.000 0.989 31 V CB 1.939 33.918 31.823 0.259 0.000 1.040 31 V HN 0.784 nan 8.190 nan 0.000 0.434 32 T N 3.512 118.269 114.554 0.338 0.000 2.758 32 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 32 T C -0.913 173.976 174.700 0.316 0.000 0.981 32 T CA -0.387 61.888 62.100 0.293 0.000 0.965 32 T CB 0.794 69.546 68.868 -0.193 0.000 0.927 32 T HN 1.006 nan 8.240 nan 0.000 0.448 33 L N 6.929 128.304 121.223 0.253 0.000 2.264 33 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 33 L C -0.340 176.643 176.870 0.188 0.000 1.044 33 L CA -0.074 54.871 54.840 0.174 0.000 0.807 33 L CB 0.297 42.394 42.059 0.064 0.000 1.192 33 L HN 0.765 nan 8.230 nan 0.000 0.425 34 H N 2.314 121.400 119.070 0.026 0.000 2.567 34 H HA 0.451 5.006 4.556 -0.001 0.000 0.345 34 H C -0.710 174.592 175.328 -0.044 0.000 1.169 34 H CA -0.860 55.178 56.048 -0.016 0.000 1.227 34 H CB 2.116 31.913 29.762 0.059 0.000 1.607 34 H HN 0.579 nan 8.280 nan 0.000 0.534 35 T N 0.488 115.062 114.554 0.034 0.000 2.887 35 T HA 0.174 4.523 4.350 -0.001 0.000 0.288 35 T C -0.255 174.442 174.700 -0.006 0.000 1.021 35 T CA -0.846 61.250 62.100 -0.006 0.000 1.000 35 T CB 0.832 69.680 68.868 -0.033 0.000 1.034 35 T HN 0.706 nan 8.240 nan 0.000 0.467 36 T N 3.273 117.816 114.554 -0.019 0.000 3.145 36 T HA 0.538 4.887 4.350 -0.001 0.000 0.348 36 T C 0.102 174.791 174.700 -0.018 0.000 1.299 36 T CA -0.718 61.368 62.100 -0.023 0.000 1.037 36 T CB -0.747 68.094 68.868 -0.045 0.000 1.122 36 T HN 1.147 nan 8.240 nan 0.000 0.600 37 R N -0.387 120.033 120.500 -0.134 0.000 3.379 37 R HA -0.198 4.141 4.340 -0.001 0.000 0.456 37 R C -1.082 174.874 176.300 -0.574 0.000 0.806 37 R CA -0.437 55.499 56.100 -0.274 0.000 1.389 37 R CB -1.589 28.634 30.300 -0.130 0.000 2.121 37 R HN 0.787 nan 8.270 nan 0.000 0.499 38 H N 1.448 120.060 119.070 -0.763 0.000 2.848 38 H HA 0.314 4.869 4.556 -0.001 0.000 0.341 38 H C 0.666 175.854 175.328 -0.233 0.000 1.060 38 H CA 0.551 56.199 56.048 -0.666 0.000 1.444 38 H CB 1.070 30.602 29.762 -0.384 0.000 1.446 38 H HN 0.505 nan 8.280 nan 0.000 0.583 39 L N 3.630 124.411 121.223 -0.738 0.000 2.519 39 L HA 0.375 4.714 4.340 -0.001 0.000 0.194 39 L C -0.351 176.220 176.870 -0.497 0.000 1.072 39 L CA 0.769 55.347 54.840 -0.436 0.000 0.845 39 L CB 0.418 42.344 42.059 -0.222 0.000 1.138 39 L HN 0.691 nan 8.230 nan 0.000 0.487 40 c N -1.307 116.937 118.600 -0.592 0.000 3.332 40 c HA 0.774 5.343 4.570 -0.001 0.000 0.329 40 c C 0.405 174.521 174.090 0.044 0.000 1.434 40 c CA -0.650 55.557 56.329 -0.203 0.000 1.314 40 c CB 1.033 43.481 42.510 -0.104 0.000 1.664 40 c HN 0.555 nan 8.230 nan 0.000 0.457 41 G N -0.349 108.593 108.800 0.237 0.000 2.511 41 G HA2 0.767 4.727 3.960 -0.001 0.000 0.316 41 G HA3 0.767 4.727 3.960 -0.001 0.000 0.316 41 G C -0.383 174.645 174.900 0.213 0.000 1.210 41 G CA 0.199 45.505 45.100 0.344 0.000 0.969 41 G HN 1.402 nan 8.290 nan 0.000 0.492 42 G N -1.603 107.338 108.800 0.235 0.000 2.576 42 G HA2 0.522 4.482 3.960 -0.001 0.000 0.290 42 G HA3 0.522 4.482 3.960 -0.001 0.000 0.290 42 G C -1.331 173.702 174.900 0.221 0.000 1.442 42 G CA -0.331 44.882 45.100 0.189 0.000 0.792 42 G HN 0.795 nan 8.290 nan 0.000 0.491 43 S N -0.311 115.516 115.700 0.212 0.000 2.532 43 S HA 0.535 5.005 4.470 -0.001 0.000 0.299 43 S C -0.056 174.679 174.600 0.224 0.000 1.105 43 S CA -0.446 57.912 58.200 0.264 0.000 1.018 43 S CB 1.328 64.677 63.200 0.249 0.000 1.021 43 S HN 0.526 nan 8.310 nan 0.000 0.483 44 I N 3.971 124.690 120.570 0.248 0.000 2.452 44 I HA 0.203 4.373 4.170 -0.001 0.000 0.287 44 I C 0.969 177.186 176.117 0.167 0.000 1.079 44 I CA 0.180 61.598 61.300 0.197 0.000 1.387 44 I CB 0.432 38.547 38.000 0.192 0.000 1.404 44 I HN 0.726 nan 8.210 nan 0.000 0.522 45 I N 2.284 122.956 120.570 0.170 0.000 4.338 45 I HA 0.581 4.751 4.170 -0.001 0.000 0.329 45 I C 0.492 176.707 176.117 0.164 0.000 1.378 45 I CA -0.210 61.162 61.300 0.121 0.000 1.170 45 I CB 0.697 38.756 38.000 0.098 0.000 1.206 45 I HN 0.536 nan 8.210 nan 0.000 0.432 46 G N 1.773 110.730 108.800 0.263 0.000 2.646 46 G HA2 0.116 4.076 3.960 -0.001 0.000 0.291 46 G HA3 0.116 4.076 3.960 -0.001 0.000 0.291 46 G C 0.183 175.284 174.900 0.335 0.000 1.445 46 G CA -0.086 45.221 45.100 0.344 0.000 0.814 46 G HN 0.084 nan 8.290 nan 0.000 0.495 47 N N -0.501 118.363 118.700 0.273 0.000 2.430 47 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 47 N C 0.629 176.062 175.510 -0.128 0.000 1.032 47 N CA 1.259 54.301 53.050 -0.013 0.000 0.893 47 N CB 0.511 38.902 38.487 -0.160 0.000 0.957 47 N HN 0.705 nan 8.380 nan 0.000 0.442 52 I N 4.002 124.735 120.570 0.272 0.000 2.404 52 I HA 0.423 4.592 4.170 -0.001 0.000 0.293 52 I C -0.589 175.659 176.117 0.219 0.000 0.992 52 I CA -1.086 60.333 61.300 0.198 0.000 1.149 52 I CB 1.366 39.445 38.000 0.133 0.000 1.315 52 I HN 0.344 nan 8.210 nan 0.000 0.446 53 L N 6.127 127.462 121.223 0.187 0.000 2.296 53 L HA 0.684 5.023 4.340 -0.001 0.000 0.286 53 L C 0.020 176.966 176.870 0.126 0.000 1.023 53 L CA 0.612 55.551 54.840 0.165 0.000 0.812 53 L CB 1.552 43.699 42.059 0.147 0.000 1.223 53 L HN 0.812 nan 8.230 nan 0.000 0.421 54 T N 2.937 117.545 114.554 0.089 0.000 2.626 54 T HA 0.812 5.162 4.350 -0.001 0.000 0.299 54 T C -1.256 173.419 174.700 -0.042 0.000 1.181 54 T CA -0.023 62.099 62.100 0.037 0.000 1.053 54 T CB 0.977 69.865 68.868 0.033 0.000 1.566 54 T HN 0.816 nan 8.240 nan 0.000 0.486 55 A N 0.336 123.084 122.820 -0.121 0.000 2.316 55 A HA 0.743 5.063 4.320 -0.001 0.000 0.284 55 A C 1.335 178.711 177.584 -0.347 0.000 1.115 55 A CA 0.259 52.150 52.037 -0.244 0.000 0.812 55 A CB 0.373 19.158 19.000 -0.358 0.000 1.064 55 A HN 1.165 nan 8.150 nan 0.000 0.489 56 A N 0.880 123.441 122.820 -0.431 0.000 1.930 56 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 56 A C 1.692 178.937 177.584 -0.566 0.000 1.176 56 A CA 1.392 53.093 52.037 -0.561 0.000 0.632 56 A CB -0.886 17.550 19.000 -0.941 0.000 0.819 56 A HN 1.074 nan 8.150 nan 0.000 0.445 57 H N -2.147 116.658 119.070 -0.440 0.000 2.567 57 H HA 0.018 4.573 4.556 -0.001 0.000 0.276 57 H C 0.106 175.402 175.328 -0.053 0.000 1.016 57 H CA 0.843 56.822 56.048 -0.116 0.000 1.186 57 H CB -0.602 29.178 29.762 0.030 0.000 1.351 57 H HN 0.299 nan 8.280 nan 0.000 0.605 58 c N 2.785 121.073 118.600 -0.521 0.000 3.089 58 c HA 0.331 4.901 4.570 -0.001 0.000 0.548 58 c C -0.139 173.876 174.090 -0.124 0.000 1.205 58 c CA -0.151 55.984 56.329 -0.323 0.000 1.398 58 c CB -2.200 40.104 42.510 -0.343 0.000 1.764 58 c HN 0.539 nan 8.230 nan 0.000 0.638 59 V N 1.502 121.429 119.914 0.021 0.000 2.757 59 V HA -0.065 4.054 4.120 -0.001 0.000 0.398 59 V C 0.450 176.556 176.094 0.021 0.000 0.763 59 V CA -0.268 62.041 62.300 0.016 0.000 1.912 59 V CB -0.926 30.903 31.823 0.010 0.000 2.422 59 V HN 0.629 nan 8.190 nan 0.000 0.480 60 E N 1.290 121.501 120.200 0.018 0.000 2.318 60 E HA 0.148 4.498 4.350 -0.001 0.000 0.193 60 E C 0.875 177.486 176.600 0.019 0.000 0.998 60 E CA 0.997 57.409 56.400 0.020 0.000 0.859 60 E CB 0.969 30.679 29.700 0.017 0.000 0.812 60 E HN 0.636 nan 8.360 nan 0.000 0.492 61 S N 0.218 115.928 115.700 0.016 0.000 2.546 61 S HA 0.253 4.723 4.470 -0.001 0.000 0.274 61 S C -2.278 172.331 174.600 0.014 0.000 1.121 61 S CA -1.585 56.624 58.200 0.015 0.000 0.887 61 S CB 1.810 65.018 63.200 0.012 0.000 1.094 61 S HN -0.220 nan 8.310 nan 0.000 0.474 62 P HA 0.053 nan 4.420 nan 0.000 0.233 62 P C 0.723 178.030 177.300 0.012 0.000 1.167 62 P CA 0.461 63.571 63.100 0.015 0.000 0.770 62 P CB 0.110 31.820 31.700 0.018 0.000 0.837 63 K N 0.576 120.982 120.400 0.011 0.000 2.211 63 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 63 K C 1.954 178.553 176.600 -0.001 0.000 1.047 63 K CA 1.317 57.611 56.287 0.011 0.000 0.935 63 K CB -0.469 32.038 32.500 0.011 0.000 0.728 63 K HN 0.358 nan 8.250 nan 0.000 0.452 64 I N -1.478 119.088 120.570 -0.007 0.000 3.812 64 I HA 0.125 4.295 4.170 -0.001 0.000 0.320 64 I C -0.018 176.081 176.117 -0.030 0.000 1.276 64 I CA -0.175 61.113 61.300 -0.020 0.000 1.164 64 I CB -0.004 37.988 38.000 -0.013 0.000 1.009 64 I HN -0.130 nan 8.210 nan 0.000 0.431 65 L N 1.916 123.125 121.223 -0.023 0.000 2.343 65 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 65 L C -0.003 176.830 176.870 -0.061 0.000 1.056 65 L CA -0.547 54.281 54.840 -0.020 0.000 0.804 65 L CB 1.383 43.445 42.059 0.005 0.000 1.203 65 L HN 0.178 nan 8.230 nan 0.000 0.440 66 R N 1.479 121.938 120.500 -0.069 0.000 2.564 66 R HA 0.580 4.919 4.340 -0.001 0.000 0.284 66 R C -1.622 174.635 176.300 -0.072 0.000 1.031 66 R CA -0.691 55.286 56.100 -0.204 0.000 0.904 66 R CB 2.714 32.704 30.300 -0.517 0.000 1.199 66 R HN 0.284 nan 8.270 nan 0.000 0.443 67 V N 4.092 123.980 119.914 -0.044 0.000 2.417 67 V HA 0.410 4.529 4.120 -0.001 0.000 0.291 67 V C -1.110 174.990 176.094 0.009 0.000 1.024 67 V CA -0.683 61.664 62.300 0.078 0.000 0.861 67 V CB 1.241 33.160 31.823 0.160 0.000 0.985 67 V HN 0.580 nan 8.190 nan 0.000 0.436 68 Y N 2.707 123.074 120.300 0.111 0.000 2.335 68 Y HA 0.601 5.151 4.550 -0.001 0.000 0.338 68 Y C 0.678 176.678 175.900 0.167 0.000 0.977 68 Y CA -0.479 57.681 58.100 0.100 0.000 1.114 68 Y CB 2.115 40.513 38.460 -0.103 0.000 1.182 68 Y HN 0.694 nan 8.280 nan 0.000 0.463 69 S N 0.395 116.314 115.700 0.365 0.000 2.664 69 S HA 0.694 5.164 4.470 -0.001 0.000 0.304 69 S C 0.670 175.419 174.600 0.249 0.000 1.099 69 S CA -0.435 57.949 58.200 0.306 0.000 1.003 69 S CB 1.541 64.935 63.200 0.323 0.000 1.092 69 S HN 1.450 nan 8.310 nan 0.000 0.525 70 G N 0.531 109.450 108.800 0.199 0.000 2.273 70 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.280 70 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.280 70 G C -0.191 174.799 174.900 0.151 0.000 1.047 70 G CA 0.233 45.421 45.100 0.147 0.000 0.869 70 G HN 0.665 nan 8.290 nan 0.000 0.502 71 I N -0.551 120.143 120.570 0.207 0.000 2.460 71 I HA 0.482 4.652 4.170 -0.001 0.000 0.298 71 I C 1.019 177.339 176.117 0.338 0.000 0.989 71 I CA -0.795 60.627 61.300 0.203 0.000 1.173 71 I CB 1.494 39.558 38.000 0.106 0.000 1.338 71 I HN 0.111 nan 8.210 nan 0.000 0.456 72 L N 5.981 127.363 121.223 0.265 0.000 2.519 72 L HA 0.369 4.709 4.340 -0.001 0.000 0.194 72 L C 0.133 177.240 176.870 0.396 0.000 1.072 72 L CA 1.015 56.030 54.840 0.292 0.000 0.845 72 L CB 0.160 42.300 42.059 0.135 0.000 1.138 72 L HN 0.596 nan 8.230 nan 0.000 0.487 73 N N -0.350 118.484 118.700 0.223 0.000 2.362 73 N HA 0.245 4.985 4.740 -0.001 0.000 0.298 73 N C 0.134 175.649 175.510 0.008 0.000 1.048 73 N CA -0.566 52.583 53.050 0.166 0.000 0.858 73 N CB 1.314 39.855 38.487 0.089 0.000 1.218 73 N HN 0.053 nan 8.380 nan 0.000 0.488 74 Q N 1.105 120.851 119.800 -0.090 0.000 2.234 74 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 74 Q C 1.624 177.543 176.000 -0.136 0.000 0.980 74 Q CA 1.008 56.674 55.803 -0.228 0.000 0.869 74 Q CB -0.308 28.280 28.738 -0.249 0.000 0.912 74 Q HN 0.799 nan 8.270 nan 0.000 0.436 75 A N 1.242 124.023 122.820 -0.065 0.000 2.076 75 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 75 A C 1.807 179.358 177.584 -0.056 0.000 1.160 75 A CA 1.344 53.352 52.037 -0.048 0.000 0.653 75 A CB -0.353 18.637 19.000 -0.018 0.000 0.801 75 A HN 0.428 nan 8.150 nan 0.000 0.455 76 E N -0.480 119.683 120.200 -0.062 0.000 2.338 76 E HA 0.009 4.358 4.350 -0.001 0.000 0.197 76 E C -0.111 176.432 176.600 -0.095 0.000 1.007 76 E CA 0.173 56.541 56.400 -0.054 0.000 0.849 76 E CB -0.122 29.561 29.700 -0.029 0.000 0.774 76 E HN 0.654 nan 8.360 nan 0.000 0.506 77 I N 1.721 122.182 120.570 -0.183 0.000 2.322 77 I HA 0.224 4.394 4.170 -0.001 0.000 0.292 77 I C 0.125 176.149 176.117 -0.154 0.000 1.060 77 I CA -0.464 60.663 61.300 -0.288 0.000 1.309 77 I CB 0.774 38.400 38.000 -0.624 0.000 1.415 77 I HN -0.020 nan 8.210 nan 0.000 0.492 78 A N 5.334 128.112 122.820 -0.070 0.000 2.475 78 A HA 0.491 4.810 4.320 -0.001 0.000 0.281 78 A C 0.740 178.344 177.584 0.032 0.000 1.263 78 A CA -0.591 51.435 52.037 -0.019 0.000 0.776 78 A CB 0.925 19.921 19.000 -0.006 0.000 1.347 78 A HN 0.699 nan 8.150 nan 0.000 0.443 79 E N 0.239 120.461 120.200 0.036 0.000 2.204 79 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 79 E C -0.535 176.119 176.600 0.089 0.000 0.990 79 E CA 1.184 57.622 56.400 0.064 0.000 0.821 79 E CB -0.231 29.494 29.700 0.041 0.000 0.750 79 E HN 0.670 nan 8.360 nan 0.000 0.477 80 D N 1.430 121.868 120.400 0.064 0.000 2.500 80 D HA 0.068 4.708 4.640 -0.001 0.000 0.219 80 D C -0.553 175.786 176.300 0.065 0.000 1.137 80 D CA -0.450 53.583 54.000 0.054 0.000 0.946 80 D CB 0.586 41.401 40.800 0.025 0.000 1.022 80 D HN -0.099 nan 8.370 nan 0.000 0.518 81 S N 0.886 116.605 115.700 0.032 0.000 2.566 81 S HA 0.875 5.344 4.470 -0.001 0.000 0.298 81 S C -0.491 173.978 174.600 -0.219 0.000 1.083 81 S CA -0.961 57.127 58.200 -0.187 0.000 0.978 81 S CB 1.332 64.368 63.200 -0.273 0.000 1.073 81 S HN 0.490 nan 8.310 nan 0.000 0.491 82 F N -1.635 117.996 119.950 -0.533 0.000 2.711 82 F HA 0.817 5.344 4.527 -0.001 0.000 0.313 82 F C -2.124 173.237 175.800 -0.732 0.000 1.141 82 F CA -2.027 55.497 58.000 -0.794 0.000 0.941 82 F CB 0.547 38.883 39.000 -1.106 0.000 1.349 82 F HN 0.459 nan 8.300 nan 0.000 0.464 83 F N 1.527 121.449 119.950 -0.047 0.000 2.420 83 F HA 0.693 5.220 4.527 -0.001 0.000 0.342 83 F C 0.923 176.793 175.800 0.117 0.000 1.113 83 F CA -0.699 57.275 58.000 -0.043 0.000 1.059 83 F CB 1.624 40.589 39.000 -0.058 0.000 1.128 83 F HN 0.849 nan 8.300 nan 0.000 0.475 84 G N 1.563 110.497 108.800 0.224 0.000 2.537 84 G HA2 0.474 4.433 3.960 -0.001 0.000 0.273 84 G HA3 0.474 4.433 3.960 -0.001 0.000 0.273 84 G C -1.134 173.831 174.900 0.108 0.000 1.189 84 G CA -0.516 44.705 45.100 0.203 0.000 0.881 84 G HN 0.455 nan 8.290 nan 0.000 0.535 85 V N 1.106 121.059 119.914 0.064 0.000 2.347 85 V HA 0.196 4.316 4.120 -0.001 0.000 0.280 85 V C 1.088 177.181 176.094 -0.002 0.000 1.021 85 V CA -0.309 62.003 62.300 0.020 0.000 0.847 85 V CB 1.157 32.994 31.823 0.023 0.000 0.990 85 V HN 1.001 nan 8.190 nan 0.000 0.444 86 Q N 3.700 123.477 119.800 -0.039 0.000 2.163 86 Q HA 0.085 4.425 4.340 -0.001 0.000 0.198 86 Q C 0.635 176.619 176.000 -0.026 0.000 0.954 86 Q CA 1.119 56.896 55.803 -0.043 0.000 0.851 86 Q CB 0.578 29.266 28.738 -0.084 0.000 0.928 86 Q HN 0.823 nan 8.270 nan 0.000 0.459 87 E N -0.307 119.877 120.200 -0.027 0.000 2.352 87 E HA 0.338 4.687 4.350 -0.001 0.000 0.280 87 E C -1.617 175.013 176.600 0.050 0.000 0.930 87 E CA -0.476 55.934 56.400 0.016 0.000 0.765 87 E CB 1.486 31.203 29.700 0.027 0.000 1.219 87 E HN 0.194 nan 8.360 nan 0.000 0.434 88 I N 4.985 125.596 120.570 0.068 0.000 2.339 88 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 88 I C -0.362 175.827 176.117 0.121 0.000 0.994 88 I CA -0.668 60.685 61.300 0.089 0.000 1.191 88 I CB 1.204 39.242 38.000 0.062 0.000 1.343 88 I HN 0.407 nan 8.210 nan 0.000 0.458 89 I N 7.536 128.209 120.570 0.172 0.000 2.354 89 I HA 0.413 4.583 4.170 -0.001 0.000 0.286 89 I C -0.250 176.037 176.117 0.283 0.000 1.007 89 I CA -0.357 61.070 61.300 0.211 0.000 1.167 89 I CB 1.183 39.303 38.000 0.200 0.000 1.320 89 I HN 0.382 nan 8.210 nan 0.000 0.458 90 I N 4.885 125.597 120.570 0.237 0.000 2.392 90 I HA 0.239 4.408 4.170 -0.001 0.000 0.295 90 I C 0.520 176.812 176.117 0.290 0.000 0.985 90 I CA -0.802 60.619 61.300 0.202 0.000 1.221 90 I CB 1.134 39.209 38.000 0.124 0.000 1.366 90 I HN 0.523 nan 8.210 nan 0.000 0.467 91 H N 6.672 125.779 119.070 0.062 0.000 3.070 91 H HA -0.068 4.488 4.556 -0.001 0.000 0.313 91 H C 0.629 176.003 175.328 0.076 0.000 0.997 91 H CA 0.288 56.306 56.048 -0.050 0.000 1.438 91 H CB 0.882 30.348 29.762 -0.493 0.000 1.455 91 H HN 0.692 nan 8.280 nan 0.000 0.575 92 D N 3.058 123.539 120.400 0.134 0.000 2.311 92 D HA -0.193 4.446 4.640 -0.001 0.000 0.212 92 D C 0.920 177.292 176.300 0.120 0.000 0.972 92 D CA 1.077 55.156 54.000 0.131 0.000 0.887 92 D CB -0.054 40.785 40.800 0.065 0.000 0.915 92 D HN 0.619 nan 8.370 nan 0.000 0.497 93 Q N -1.137 118.788 119.800 0.208 0.000 2.360 93 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 93 Q C -0.231 175.624 176.000 -0.240 0.000 0.915 93 Q CA -0.411 55.255 55.803 -0.229 0.000 0.943 93 Q CB 0.137 28.367 28.738 -0.848 0.000 1.064 93 Q HN 0.396 nan 8.270 nan 0.000 0.511 94 Y N 1.185 121.436 120.300 -0.082 0.000 2.425 94 Y HA -0.035 4.514 4.550 -0.001 0.000 0.331 94 Y C 0.632 176.521 175.900 -0.017 0.000 1.157 94 Y CA 0.736 58.827 58.100 -0.016 0.000 1.372 94 Y CB 0.547 39.020 38.460 0.023 0.000 1.253 94 Y HN -0.211 nan 8.280 nan 0.000 0.536 95 K N 5.011 124.802 120.400 -1.015 0.000 2.567 95 K HA 0.277 4.596 4.320 -0.001 0.000 0.199 95 K C -0.990 174.950 176.600 -1.101 0.000 1.412 95 K CA 0.399 56.181 56.287 -0.841 0.000 1.020 95 K CB 0.722 32.993 32.500 -0.382 0.000 1.487 95 K HN 0.790 nan 8.250 nan 0.000 0.531 96 M N -2.427 116.634 119.600 -0.899 0.000 2.523 96 M HA 0.491 4.971 4.480 -0.001 0.000 0.287 96 M C -0.072 176.242 176.300 0.022 0.000 1.160 96 M CA -0.583 54.513 55.300 -0.340 0.000 0.902 96 M CB 1.617 34.077 32.600 -0.235 0.000 1.752 96 M HN -0.031 nan 8.290 nan 0.000 0.504 97 A N 1.490 124.415 122.820 0.175 0.000 1.894 97 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 97 A C 1.603 179.012 177.584 -0.292 0.000 1.237 97 A CA 2.756 54.815 52.037 0.037 0.000 0.660 97 A CB -1.221 17.673 19.000 -0.176 0.000 0.835 97 A HN 0.990 nan 8.150 nan 0.000 0.461 98 E N -0.299 119.466 120.200 -0.724 0.000 2.401 98 E HA -0.067 4.283 4.350 -0.001 0.000 0.199 98 E C 1.701 178.073 176.600 -0.379 0.000 1.023 98 E CA 0.973 56.704 56.400 -1.114 0.000 0.859 98 E CB -0.117 28.952 29.700 -1.053 0.000 0.780 98 E HN 0.564 nan 8.360 nan 0.000 0.523 99 S N -0.445 115.147 115.700 -0.181 0.000 2.535 99 S HA 0.262 4.731 4.470 -0.001 0.000 0.214 99 S C 0.586 175.218 174.600 0.055 0.000 0.980 99 S CA 0.292 58.464 58.200 -0.047 0.000 0.907 99 S CB 0.872 64.032 63.200 -0.065 0.000 0.790 99 S HN 0.483 nan 8.310 nan 0.000 0.510 100 G N 0.301 109.147 108.800 0.076 0.000 2.566 100 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.599 100 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.599 100 G C -0.449 174.540 174.900 0.148 0.000 1.292 100 G CA -0.501 44.628 45.100 0.048 0.000 0.922 100 G HN 0.271 nan 8.290 nan 0.000 0.514 101 Y N -1.827 118.457 120.300 -0.026 0.000 4.324 101 Y HA -0.190 4.360 4.550 -0.001 0.000 0.224 101 Y C 1.058 176.848 175.900 -0.184 0.000 1.113 101 Y CA 1.303 59.267 58.100 -0.227 0.000 1.887 101 Y CB -1.246 37.045 38.460 -0.281 0.000 1.602 101 Y HN 0.794 nan 8.280 nan 0.000 0.654 102 D N 1.735 122.120 120.400 -0.026 0.000 2.551 102 D HA 0.414 5.054 4.640 -0.001 0.000 0.223 102 D C -0.189 175.953 176.300 -0.263 0.000 1.144 102 D CA 0.345 54.293 54.000 -0.087 0.000 1.025 102 D CB -0.298 40.566 40.800 0.106 0.000 1.085 102 D HN 0.442 nan 8.370 nan 0.000 0.506 103 I N 1.018 121.352 120.570 -0.392 0.000 2.692 103 I HA 0.660 4.829 4.170 -0.001 0.000 0.293 103 I C -1.835 174.118 176.117 -0.274 0.000 1.200 103 I CA -0.536 60.524 61.300 -0.400 0.000 1.036 103 I CB 1.658 39.218 38.000 -0.733 0.000 1.258 103 I HN 0.252 nan 8.210 nan 0.000 0.421 104 A N 7.236 130.023 122.820 -0.054 0.000 2.572 104 A HA 0.829 5.149 4.320 -0.001 0.000 0.295 104 A C -2.085 175.655 177.584 0.260 0.000 1.072 104 A CA -0.566 51.554 52.037 0.139 0.000 0.691 104 A CB 1.784 20.791 19.000 0.011 0.000 1.291 104 A HN 0.648 nan 8.150 nan 0.000 0.404 105 L N 1.262 122.689 121.223 0.339 0.000 2.346 105 L HA 0.578 4.917 4.340 -0.001 0.000 0.276 105 L C -0.973 176.076 176.870 0.298 0.000 1.006 105 L CA -0.506 54.524 54.840 0.316 0.000 0.817 105 L CB 1.770 43.978 42.059 0.248 0.000 1.272 105 L HN 0.602 nan 8.230 nan 0.000 0.421 106 L N 3.720 125.112 121.223 0.283 0.000 2.305 106 L HA 0.452 4.792 4.340 -0.001 0.000 0.284 106 L C -0.199 176.705 176.870 0.057 0.000 1.013 106 L CA -0.523 54.410 54.840 0.154 0.000 0.819 106 L CB 1.670 43.785 42.059 0.094 0.000 1.227 106 L HN 0.515 nan 8.230 nan 0.000 0.417 107 K N 5.143 125.468 120.400 -0.125 0.000 2.264 107 K HA 0.461 4.780 4.320 -0.001 0.000 0.277 107 K C -0.536 175.842 176.600 -0.371 0.000 1.067 107 K CA -0.569 55.348 56.287 -0.617 0.000 0.900 107 K CB 0.671 32.770 32.500 -0.668 0.000 1.124 107 K HN 0.538 nan 8.250 nan 0.000 0.469 108 L N 3.778 124.773 121.223 -0.381 0.000 2.439 108 L HA 0.069 4.409 4.340 -0.001 0.000 0.269 108 L C 1.407 178.176 176.870 -0.169 0.000 1.179 108 L CA -0.048 54.673 54.840 -0.197 0.000 0.828 108 L CB 0.584 42.523 42.059 -0.200 0.000 1.106 108 L HN 0.749 nan 8.230 nan 0.000 0.467 109 E N 0.187 120.352 120.200 -0.058 0.000 2.204 109 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 109 E C 0.295 176.868 176.600 -0.045 0.000 0.989 109 E CA 1.209 57.579 56.400 -0.051 0.000 0.824 109 E CB 0.195 29.886 29.700 -0.015 0.000 0.756 109 E HN 0.822 nan 8.360 nan 0.000 0.477 110 T N -1.829 112.729 114.554 0.007 0.000 2.901 110 T HA 0.345 4.695 4.350 -0.001 0.000 0.293 110 T C -0.006 174.697 174.700 0.005 0.000 1.084 110 T CA -1.012 61.100 62.100 0.021 0.000 1.008 110 T CB 1.839 70.746 68.868 0.064 0.000 1.170 110 T HN -0.030 nan 8.240 nan 0.000 0.509 111 T N -0.491 114.044 114.554 -0.031 0.000 2.909 111 T HA 0.564 4.913 4.350 -0.001 0.000 0.289 111 T C 0.116 174.763 174.700 -0.087 0.000 1.005 111 T CA -0.743 61.285 62.100 -0.121 0.000 1.084 111 T CB 0.678 69.467 68.868 -0.132 0.000 0.975 111 T HN 0.606 nan 8.240 nan 0.000 0.509 112 V N 3.573 123.307 119.914 -0.299 0.000 2.498 112 V HA 0.236 4.356 4.120 -0.001 0.000 0.279 112 V C 0.396 176.349 176.094 -0.235 0.000 1.048 112 V CA -0.926 61.208 62.300 -0.275 0.000 0.967 112 V CB 0.565 32.160 31.823 -0.381 0.000 0.988 112 V HN 0.846 nan 8.190 nan 0.000 0.473 113 N N 4.103 122.784 118.700 -0.032 0.000 2.406 113 N HA 0.259 4.999 4.740 -0.001 0.000 0.251 113 N C -0.574 174.960 175.510 0.040 0.000 1.069 113 N CA -0.305 52.699 53.050 -0.078 0.000 0.947 113 N CB 0.702 39.196 38.487 0.010 0.000 1.111 113 N HN 0.469 nan 8.380 nan 0.000 0.497 114 Y N 1.232 121.560 120.300 0.047 0.000 2.578 114 Y HA 0.288 4.837 4.550 -0.000 0.000 0.339 114 Y C 1.035 176.964 175.900 0.050 0.000 1.231 114 Y CA -0.687 57.444 58.100 0.051 0.000 1.461 114 Y CB 0.207 38.696 38.460 0.047 0.000 1.323 114 Y HN 0.513 nan 8.280 nan 0.000 0.590 115 A N 1.164 124.122 122.820 0.229 0.000 2.536 115 A HA 0.411 4.731 4.320 -0.001 0.000 0.293 115 A C 0.278 177.915 177.584 0.087 0.000 1.119 115 A CA -0.288 51.827 52.037 0.130 0.000 0.654 115 A CB 0.338 19.402 19.000 0.107 0.000 1.291 115 A HN 0.563 nan 8.150 nan 0.000 0.439 116 D N 0.172 120.604 120.400 0.052 0.000 2.263 116 D HA -0.143 4.497 4.640 -0.001 0.000 0.208 116 D C 1.502 177.803 176.300 0.002 0.000 0.971 116 D CA 2.016 56.027 54.000 0.019 0.000 0.867 116 D CB -0.479 40.324 40.800 0.005 0.000 0.929 116 D HN 0.512 nan 8.370 nan 0.000 0.492 117 S N -1.000 114.715 115.700 0.026 0.000 2.501 117 S HA -0.034 4.436 4.470 -0.001 0.000 0.220 117 S C 0.805 175.432 174.600 0.044 0.000 0.997 117 S CA -0.318 57.894 58.200 0.021 0.000 0.919 117 S CB -0.415 62.812 63.200 0.044 0.000 0.778 117 S HN 0.570 nan 8.310 nan 0.000 0.523 118 Q N 0.774 120.625 119.800 0.084 0.000 2.296 118 Q HA 0.637 4.977 4.340 -0.001 0.000 0.254 118 Q C -1.024 175.061 176.000 0.142 0.000 0.936 118 Q CA -1.018 54.860 55.803 0.126 0.000 0.834 118 Q CB 1.757 30.607 28.738 0.186 0.000 1.340 118 Q HN 0.527 nan 8.270 nan 0.000 0.428 122 I N 0.554 121.050 120.570 -0.123 0.000 2.437 122 I HA 0.380 4.550 4.170 -0.001 0.000 0.298 122 I C 0.127 176.081 176.117 -0.271 0.000 0.984 122 I CA -0.300 60.746 61.300 -0.423 0.000 1.214 122 I CB 1.613 39.028 38.000 -0.976 0.000 1.365 122 I HN 0.372 nan 8.210 nan 0.000 0.469 123 S N 7.188 122.712 115.700 -0.294 0.000 2.549 123 S HA 0.344 4.813 4.470 -0.001 0.000 0.279 123 S C -0.093 174.462 174.600 -0.076 0.000 1.321 123 S CA -0.530 57.562 58.200 -0.179 0.000 1.054 123 S CB 0.520 63.569 63.200 -0.251 0.000 0.899 123 S HN 0.401 nan 8.310 nan 0.000 0.497 124 L N 5.219 126.455 121.223 0.021 0.000 2.417 124 L HA 0.319 4.659 4.340 -0.001 0.000 0.268 124 L C -1.652 175.333 176.870 0.193 0.000 1.158 124 L CA -1.831 53.059 54.840 0.083 0.000 0.819 124 L CB 0.180 42.280 42.059 0.067 0.000 1.112 124 L HN 0.394 nan 8.230 nan 0.000 0.458 125 P HA 0.078 nan 4.420 nan 0.000 0.272 125 P C -0.954 176.394 177.300 0.081 0.000 1.230 125 P CA -0.421 62.758 63.100 0.132 0.000 0.788 125 P CB 1.131 32.884 31.700 0.089 0.000 0.949 126 S N 0.513 116.229 115.700 0.028 0.000 2.593 126 S HA 0.286 4.755 4.470 -0.001 0.000 0.297 126 S C 1.123 175.728 174.600 0.009 0.000 1.112 126 S CA -0.836 57.379 58.200 0.026 0.000 1.043 126 S CB 1.515 64.726 63.200 0.019 0.000 1.054 126 S HN 0.309 nan 8.310 nan 0.000 0.516 127 K N 1.530 121.938 120.400 0.014 0.000 2.113 127 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 127 K C 1.400 177.993 176.600 -0.011 0.000 1.047 127 K CA 1.450 57.740 56.287 0.006 0.000 0.928 127 K CB -0.803 31.703 32.500 0.009 0.000 0.716 127 K HN 0.835 nan 8.250 nan 0.000 0.446 128 G N 1.552 110.341 108.800 -0.018 0.000 3.471 128 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.254 128 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.254 128 G C -0.345 174.518 174.900 -0.060 0.000 1.199 128 G CA -0.121 44.959 45.100 -0.034 0.000 1.683 128 G HN 0.134 nan 8.290 nan 0.000 0.625 129 D N -0.933 119.426 120.400 -0.068 0.000 2.523 129 D HA 0.069 4.708 4.640 -0.001 0.000 0.269 129 D C 2.007 178.241 176.300 -0.110 0.000 1.374 129 D CA -0.339 53.590 54.000 -0.119 0.000 0.820 129 D CB 0.242 40.967 40.800 -0.126 0.000 1.211 129 D HN 0.205 nan 8.370 nan 0.000 0.502 130 R N 0.499 120.964 120.500 -0.059 0.000 2.280 130 R HA 0.076 4.416 4.340 -0.001 0.000 0.207 130 R C 0.708 176.966 176.300 -0.070 0.000 1.043 130 R CA 0.416 56.495 56.100 -0.035 0.000 1.006 130 R CB -0.102 30.191 30.300 -0.012 0.000 0.885 130 R HN 0.036 nan 8.270 nan 0.000 0.467 131 N N 0.981 119.620 118.700 -0.102 0.000 3.105 131 N HA 0.127 4.867 4.740 -0.001 0.000 0.256 131 N C -1.380 174.028 175.510 -0.170 0.000 1.174 131 N CA -0.107 52.877 53.050 -0.109 0.000 1.030 131 N CB 0.368 38.804 38.487 -0.085 0.000 1.305 131 N HN -0.046 nan 8.380 nan 0.000 0.509 132 I N 3.593 123.954 120.570 -0.349 0.000 2.603 132 I HA 0.215 4.384 4.170 -0.001 0.000 0.276 132 I C -1.467 174.530 176.117 -0.201 0.000 1.133 132 I CA -0.424 60.742 61.300 -0.224 0.000 1.070 132 I CB 0.432 38.359 38.000 -0.122 0.000 1.215 132 I HN 0.242 nan 8.210 nan 0.000 0.487 133 Y N 4.926 125.198 120.300 -0.048 0.000 2.531 133 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 133 Y C 1.761 177.638 175.900 -0.038 0.000 1.024 133 Y CA -0.067 58.010 58.100 -0.039 0.000 1.306 133 Y CB 0.559 38.999 38.460 -0.032 0.000 1.149 133 Y HN 0.614 nan 8.280 nan 0.000 0.527 134 T N -2.880 111.741 114.554 0.111 0.000 3.054 134 T HA 0.111 4.461 4.350 -0.001 0.000 0.255 134 T C 0.075 174.811 174.700 0.059 0.000 1.035 134 T CA -0.074 62.057 62.100 0.052 0.000 0.941 134 T CB 0.071 68.953 68.868 0.024 0.000 1.026 134 T HN 0.409 nan 8.240 nan 0.000 0.533 135 D N 1.065 121.531 120.400 0.109 0.000 2.513 135 D HA 0.355 4.994 4.640 -0.001 0.000 0.295 135 D C -1.089 175.375 176.300 0.274 0.000 1.202 135 D CA -0.473 53.627 54.000 0.167 0.000 0.849 135 D CB -0.102 40.808 40.800 0.182 0.000 1.116 135 D HN 0.300 nan 8.370 nan 0.000 0.502 136 c N 1.919 120.595 118.600 0.126 0.000 2.411 136 c HA 0.730 5.300 4.570 -0.001 0.000 0.330 136 c C -0.652 173.479 174.090 0.069 0.000 1.224 136 c CA -0.684 55.754 56.329 0.181 0.000 1.770 136 c CB 0.097 42.595 42.510 -0.019 0.000 2.297 136 c HN 0.513 nan 8.230 nan 0.000 0.507 137 W N 0.905 122.271 121.300 0.111 0.000 2.936 137 W HA 0.656 5.315 4.660 -0.001 0.000 0.338 137 W C -0.570 175.824 176.519 -0.207 0.000 1.121 137 W CA -0.659 56.673 57.345 -0.022 0.000 1.209 137 W CB 1.222 30.691 29.460 0.015 0.000 1.420 137 W HN 0.441 nan 8.180 nan 0.000 0.516 138 V N 3.414 123.324 119.914 -0.007 0.000 2.459 138 V HA 0.846 4.966 4.120 -0.001 0.000 0.295 138 V C -0.421 175.559 176.094 -0.189 0.000 1.029 138 V CA -0.316 61.934 62.300 -0.082 0.000 0.874 138 V CB 1.395 33.231 31.823 0.021 0.000 0.985 138 V HN 0.610 nan 8.190 nan 0.000 0.438 139 T N 2.739 117.109 114.554 -0.307 0.000 2.906 139 T HA 0.993 5.342 4.350 -0.001 0.000 0.295 139 T C -0.166 174.334 174.700 -0.334 0.000 1.075 139 T CA -0.211 61.613 62.100 -0.460 0.000 1.005 139 T CB 1.789 70.103 68.868 -0.923 0.000 1.136 139 T HN 1.706 nan 8.240 nan 0.000 0.498 140 G N -0.394 108.149 108.800 -0.428 0.000 2.320 140 G HA2 0.350 4.309 3.960 -0.001 0.000 0.297 140 G HA3 0.350 4.309 3.960 -0.001 0.000 0.297 140 G C -1.358 173.287 174.900 -0.424 0.000 1.344 140 G CA -0.840 44.046 45.100 -0.356 0.000 0.851 140 G HN 0.679 nan 8.290 nan 0.000 0.567 141 W N 1.313 122.556 121.300 -0.095 0.000 3.067 141 W HA 0.409 5.069 4.660 -0.000 0.000 0.417 141 W C 1.068 177.529 176.519 -0.097 0.000 1.029 141 W CA -0.128 57.117 57.345 -0.166 0.000 1.992 141 W CB 0.796 30.023 29.460 -0.387 0.000 1.122 141 W HN 0.824 nan 8.180 nan 0.000 0.681 142 G N 0.123 109.025 108.800 0.170 0.000 2.611 142 G HA2 0.108 4.068 3.960 -0.001 0.000 0.273 142 G HA3 0.108 4.068 3.960 -0.001 0.000 0.273 142 G C -0.783 174.315 174.900 0.329 0.000 1.305 142 G CA -0.315 44.921 45.100 0.227 0.000 1.010 142 G HN -0.087 nan 8.290 nan 0.000 0.509 143 Y N -0.873 119.466 120.300 0.065 0.000 2.550 143 Y HA 0.164 4.713 4.550 -0.001 0.000 0.343 143 Y C 1.952 177.874 175.900 0.036 0.000 1.245 143 Y CA -0.201 57.928 58.100 0.049 0.000 1.462 143 Y CB 0.703 39.192 38.460 0.048 0.000 1.340 143 Y HN 0.419 nan 8.280 nan 0.000 0.604 144 R N 0.844 121.437 120.500 0.156 0.000 2.317 144 R HA 0.114 4.453 4.340 -0.001 0.000 0.208 144 R C -0.189 176.167 176.300 0.093 0.000 0.914 144 R CA 0.207 56.362 56.100 0.092 0.000 1.060 144 R CB 0.228 30.553 30.300 0.042 0.000 1.015 144 R HN 0.752 nan 8.270 nan 0.000 0.498 145 K N -1.995 118.493 120.400 0.146 0.000 2.889 145 K HA 0.168 4.487 4.320 -0.001 0.000 0.290 145 K C -1.355 175.369 176.600 0.207 0.000 1.035 145 K CA -0.895 55.469 56.287 0.128 0.000 0.776 145 K CB 0.310 32.851 32.500 0.067 0.000 1.457 145 K HN -0.178 nan 8.250 nan 0.000 0.363 146 L N 1.923 123.236 121.223 0.150 0.000 2.380 146 L HA 0.351 4.690 4.340 -0.001 0.000 0.273 146 L C 0.162 177.138 176.870 0.177 0.000 1.138 146 L CA -0.067 54.878 54.840 0.175 0.000 0.832 146 L CB 0.350 42.472 42.059 0.105 0.000 1.124 146 L HN 0.702 nan 8.230 nan 0.000 0.454 147 R N 1.712 122.368 120.500 0.259 0.000 3.267 147 R HA -0.213 4.127 4.340 -0.001 0.000 0.254 147 R C -0.719 175.592 176.300 0.018 0.000 0.993 147 R CA 0.371 56.579 56.100 0.181 0.000 0.670 147 R CB -1.011 29.344 30.300 0.093 0.000 1.125 147 R HN 0.723 nan 8.270 nan 0.000 0.434 148 D N -0.172 120.091 120.400 -0.228 0.000 3.107 148 D HA 0.511 5.151 4.640 -0.001 0.000 0.197 148 D C 0.026 175.608 176.300 -1.196 0.000 1.221 148 D CA 0.437 54.031 54.000 -0.677 0.000 1.209 148 D CB 0.764 41.212 40.800 -0.586 0.000 1.096 148 D HN 0.268 nan 8.370 nan 0.000 0.456 152 Q N 3.121 122.990 119.800 0.116 0.000 2.259 152 Q HA 0.286 4.625 4.340 -0.001 0.000 0.246 152 Q C 0.868 176.982 176.000 0.190 0.000 0.920 152 Q CA -0.191 55.682 55.803 0.116 0.000 0.895 152 Q CB 1.618 30.423 28.738 0.113 0.000 1.220 152 Q HN 0.652 nan 8.270 nan 0.000 0.439 153 N N 0.882 119.662 118.700 0.133 0.000 2.135 153 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 153 N C -0.370 175.304 175.510 0.273 0.000 1.027 153 N CA 1.038 54.168 53.050 0.134 0.000 0.849 153 N CB 0.405 38.930 38.487 0.064 0.000 1.002 153 N HN 0.388 nan 8.380 nan 0.000 0.425 154 T N 1.638 116.326 114.554 0.224 0.000 2.767 154 T HA 0.263 4.612 4.350 -0.001 0.000 0.288 154 T C -0.330 174.419 174.700 0.080 0.000 0.963 154 T CA -0.702 61.519 62.100 0.201 0.000 1.019 154 T CB 1.158 70.082 68.868 0.092 0.000 0.923 154 T HN 0.144 nan 8.240 nan 0.000 0.468 155 L N 4.681 125.869 121.223 -0.058 0.000 2.628 155 L HA 0.037 4.376 4.340 -0.001 0.000 0.274 155 L C 0.260 176.910 176.870 -0.367 0.000 1.209 155 L CA 0.738 55.136 54.840 -0.737 0.000 0.930 155 L CB 0.043 41.651 42.059 -0.752 0.000 1.183 155 L HN 0.517 nan 8.230 nan 0.000 0.492 156 Q N 5.248 124.824 119.800 -0.374 0.000 2.214 156 Q HA 0.469 4.809 4.340 -0.001 0.000 0.251 156 Q C -0.636 175.258 176.000 -0.176 0.000 0.936 156 Q CA -0.486 55.216 55.803 -0.168 0.000 0.894 156 Q CB 1.797 30.478 28.738 -0.095 0.000 1.252 156 Q HN 0.699 nan 8.270 nan 0.000 0.448 157 K N -1.214 119.174 120.400 -0.019 0.000 2.477 157 K HA 0.906 5.225 4.320 -0.001 0.000 0.255 157 K C -1.578 175.159 176.600 0.230 0.000 0.952 157 K CA -1.069 55.249 56.287 0.052 0.000 0.826 157 K CB 2.116 34.750 32.500 0.224 0.000 1.331 157 K HN 0.480 nan 8.250 nan 0.000 0.437 158 A N 1.935 124.924 122.820 0.282 0.000 2.513 158 A HA 0.381 4.701 4.320 -0.001 0.000 0.296 158 A C -1.543 176.010 177.584 -0.052 0.000 1.052 158 A CA -0.878 51.257 52.037 0.163 0.000 0.714 158 A CB 1.552 20.598 19.000 0.076 0.000 1.279 158 A HN 0.754 nan 8.150 nan 0.000 0.397 159 K N 2.446 122.515 120.400 -0.552 0.000 2.276 159 K HA 0.650 4.970 4.320 -0.001 0.000 0.283 159 K C -1.146 175.230 176.600 -0.373 0.000 1.044 159 K CA 0.004 55.656 56.287 -1.059 0.000 0.944 159 K CB 0.313 31.916 32.500 -1.496 0.000 1.012 159 K HN 0.619 nan 8.250 nan 0.000 0.472 160 I N 6.832 127.187 120.570 -0.358 0.000 2.571 160 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 160 I C -2.244 173.650 176.117 -0.371 0.000 1.115 160 I CA -2.389 58.706 61.300 -0.341 0.000 1.045 160 I CB 2.198 40.065 38.000 -0.221 0.000 1.238 160 I HN 0.616 nan 8.210 nan 0.000 0.424 161 P HA 0.246 nan 4.420 nan 0.000 0.275 161 P C -0.731 176.423 177.300 -0.243 0.000 1.227 161 P CA -0.240 62.675 63.100 -0.309 0.000 0.781 161 P CB 1.119 32.628 31.700 -0.319 0.000 0.906 162 L N 2.390 123.525 121.223 -0.146 0.000 2.436 162 L HA 0.348 4.687 4.340 -0.001 0.000 0.265 162 L C 0.840 177.660 176.870 -0.084 0.000 1.168 162 L CA -0.684 54.092 54.840 -0.105 0.000 0.815 162 L CB 0.877 42.910 42.059 -0.044 0.000 1.109 162 L HN 0.260 nan 8.230 nan 0.000 0.462 163 V N -1.622 118.255 119.914 -0.062 0.000 2.769 163 V HA 0.578 4.698 4.120 -0.001 0.000 0.312 163 V C 0.211 176.294 176.094 -0.018 0.000 1.061 163 V CA -0.774 61.501 62.300 -0.042 0.000 0.931 163 V CB 1.503 33.304 31.823 -0.037 0.000 1.010 163 V HN 0.857 nan 8.190 nan 0.000 0.433 164 T N 0.182 114.730 114.554 -0.010 0.000 2.855 164 T HA 0.054 4.403 4.350 -0.001 0.000 0.314 164 T C 1.105 175.811 174.700 0.011 0.000 1.077 164 T CA 0.646 62.746 62.100 0.000 0.000 1.095 164 T CB 0.377 69.245 68.868 0.000 0.000 0.987 164 T HN 0.973 nan 8.240 nan 0.000 0.546 165 N N 0.881 119.592 118.700 0.019 0.000 2.166 165 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 165 N C 1.694 177.226 175.510 0.038 0.000 1.019 165 N CA 1.883 54.951 53.050 0.030 0.000 0.856 165 N CB -0.261 38.251 38.487 0.041 0.000 0.993 165 N HN 0.915 nan 8.380 nan 0.000 0.426 166 E N 0.275 120.493 120.200 0.030 0.000 2.110 166 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 166 E C 1.717 178.337 176.600 0.034 0.000 0.988 166 E CA 1.226 57.645 56.400 0.032 0.000 0.804 166 E CB -0.100 29.612 29.700 0.020 0.000 0.745 166 E HN 0.345 nan 8.360 nan 0.000 0.458 167 E N 0.228 120.443 120.200 0.026 0.000 2.072 167 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 167 E C 1.952 178.577 176.600 0.041 0.000 0.985 167 E CA 1.326 57.740 56.400 0.023 0.000 0.801 167 E CB -0.756 28.949 29.700 0.009 0.000 0.750 167 E HN 0.351 nan 8.360 nan 0.000 0.452 168 c N 0.359 118.991 118.600 0.054 0.000 2.446 168 c HA -0.068 4.501 4.570 -0.001 0.000 0.277 168 c C 2.680 176.871 174.090 0.168 0.000 1.275 168 c CA 1.379 57.770 56.329 0.102 0.000 1.727 168 c CB -0.996 41.550 42.510 0.060 0.000 2.010 168 c HN 0.578 nan 8.230 nan 0.000 0.486 169 Q N 1.140 121.014 119.800 0.124 0.000 2.135 169 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 169 Q C 2.153 178.232 176.000 0.132 0.000 0.981 169 Q CA 1.922 57.813 55.803 0.147 0.000 0.856 169 Q CB -0.349 28.452 28.738 0.104 0.000 0.902 169 Q HN 0.645 nan 8.270 nan 0.000 0.425 170 K N -0.631 119.818 120.400 0.081 0.000 2.147 170 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 170 K C 1.773 178.384 176.600 0.020 0.000 1.049 170 K CA 1.037 57.352 56.287 0.047 0.000 0.936 170 K CB 0.083 32.598 32.500 0.025 0.000 0.722 170 K HN 0.102 nan 8.250 nan 0.000 0.446 171 R N -0.329 120.175 120.500 0.006 0.000 2.275 171 R HA 0.075 4.415 4.340 -0.001 0.000 0.199 171 R C 0.105 176.192 176.300 -0.355 0.000 0.989 171 R CA 0.623 56.628 56.100 -0.159 0.000 1.016 171 R CB -0.112 30.075 30.300 -0.190 0.000 0.918 171 R HN 0.185 nan 8.270 nan 0.000 0.473 172 Y N -1.201 119.142 120.300 0.071 0.000 2.499 172 Y HA 0.405 4.954 4.550 -0.001 0.000 0.347 172 Y C 1.437 177.457 175.900 0.200 0.000 0.987 172 Y CA -0.257 57.936 58.100 0.155 0.000 1.044 172 Y CB 2.019 40.572 38.460 0.155 0.000 1.245 172 Y HN 0.178 nan 8.280 nan 0.000 0.461 173 G N 0.747 109.609 108.800 0.103 0.000 2.391 173 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.261 173 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.261 173 G C -0.103 174.739 174.900 -0.097 0.000 0.985 173 G CA 1.319 46.421 45.100 0.004 0.000 0.638 173 G HN 0.752 nan 8.290 nan 0.000 0.562 174 H N -1.319 117.834 119.070 0.138 0.000 2.771 174 H HA 0.697 5.252 4.556 -0.001 0.000 0.367 174 H C -0.211 175.192 175.328 0.124 0.000 1.172 174 H CA -0.592 55.536 56.048 0.134 0.000 1.186 174 H CB 1.599 31.520 29.762 0.265 0.000 1.790 174 H HN 0.103 nan 8.280 nan 0.000 0.556 175 K N 2.214 122.760 120.400 0.242 0.000 2.464 175 K HA 0.259 4.578 4.320 -0.001 0.000 0.252 175 K C -1.447 175.257 176.600 0.172 0.000 1.000 175 K CA -0.409 55.975 56.287 0.162 0.000 0.951 175 K CB 0.063 32.622 32.500 0.098 0.000 1.183 175 K HN 0.430 nan 8.250 nan 0.000 0.445 176 I N 5.372 126.039 120.570 0.161 0.000 2.294 176 I HA 0.077 4.246 4.170 -0.001 0.000 0.295 176 I C 0.835 177.004 176.117 0.085 0.000 1.098 176 I CA -0.115 61.256 61.300 0.117 0.000 1.277 176 I CB -0.205 37.849 38.000 0.090 0.000 1.434 176 I HN 0.739 nan 8.210 nan 0.000 0.498 177 T N 3.011 117.600 114.554 0.059 0.000 2.770 177 T HA 0.175 4.525 4.350 -0.001 0.000 0.281 177 T C 1.522 176.235 174.700 0.021 0.000 0.981 177 T CA -0.296 61.829 62.100 0.041 0.000 0.955 177 T CB 0.784 69.621 68.868 -0.051 0.000 1.060 177 T HN 0.661 nan 8.240 nan 0.000 0.531 178 H N -0.363 118.691 119.070 -0.026 0.000 2.556 178 H HA 0.214 4.770 4.556 -0.001 0.000 0.268 178 H C 0.848 176.138 175.328 -0.062 0.000 0.996 178 H CA 0.283 56.310 56.048 -0.036 0.000 1.157 178 H CB -0.181 29.558 29.762 -0.038 0.000 1.355 178 H HN 0.634 nan 8.280 nan 0.000 0.597 179 K N 0.488 120.626 120.400 -0.437 0.000 2.437 179 K HA 0.265 4.584 4.320 -0.001 0.000 0.198 179 K C 0.066 176.594 176.600 -0.120 0.000 1.024 179 K CA 0.017 56.084 56.287 -0.367 0.000 1.148 179 K CB 0.521 32.678 32.500 -0.572 0.000 0.860 179 K HN 0.258 nan 8.250 nan 0.000 0.515 180 M N 0.611 120.169 119.600 -0.069 0.000 2.690 180 M HA 0.508 4.987 4.480 -0.001 0.000 0.302 180 M C -1.059 175.243 176.300 0.003 0.000 1.234 180 M CA -0.886 54.407 55.300 -0.011 0.000 0.853 180 M CB 2.597 35.193 32.600 -0.007 0.000 1.748 180 M HN -0.081 nan 8.290 nan 0.000 0.469 181 I N 0.363 120.942 120.570 0.017 0.000 2.692 181 I HA 0.542 4.712 4.170 -0.001 0.000 0.293 181 I C -1.629 174.513 176.117 0.041 0.000 1.200 181 I CA -0.417 60.896 61.300 0.021 0.000 1.036 181 I CB 1.551 39.564 38.000 0.022 0.000 1.258 181 I HN 0.802 nan 8.210 nan 0.000 0.421 182 c N 5.229 123.835 118.600 0.010 0.000 2.595 182 c HA 1.027 5.596 4.570 -0.001 0.000 0.338 182 c C -0.024 174.072 174.090 0.010 0.000 1.219 182 c CA -0.445 55.901 56.329 0.027 0.000 1.811 182 c CB 1.115 43.598 42.510 -0.045 0.000 2.313 182 c HN 0.858 nan 8.230 nan 0.000 0.499 183 A N 0.415 123.261 122.820 0.043 0.000 2.540 183 A HA 0.708 5.028 4.320 -0.001 0.000 0.297 183 A C -1.846 175.705 177.584 -0.055 0.000 1.056 183 A CA -0.387 51.612 52.037 -0.064 0.000 0.700 183 A CB 0.533 19.426 19.000 -0.180 0.000 1.280 183 A HN 0.741 nan 8.150 nan 0.000 0.398 184 Y N 1.241 121.530 120.300 -0.019 0.000 2.323 184 Y HA 0.448 4.997 4.550 -0.001 0.000 0.331 184 Y C 1.714 177.602 175.900 -0.019 0.000 1.092 184 Y CA -0.150 57.936 58.100 -0.024 0.000 1.150 184 Y CB 1.517 39.960 38.460 -0.028 0.000 1.200 184 Y HN 0.932 nan 8.280 nan 0.000 0.472 185 R N 1.797 122.367 120.500 0.117 0.000 2.154 185 R HA -0.187 4.153 4.340 -0.001 0.000 0.248 185 R C 1.398 177.734 176.300 0.060 0.000 1.155 185 R CA 2.118 58.254 56.100 0.060 0.000 0.979 185 R CB 0.112 30.438 30.300 0.044 0.000 0.869 185 R HN 0.840 nan 8.270 nan 0.000 0.452 186 E N -0.123 120.129 120.200 0.087 0.000 2.479 186 E HA 0.082 4.432 4.350 -0.001 0.000 0.193 186 E C 0.368 176.997 176.600 0.049 0.000 1.049 186 E CA 0.608 57.036 56.400 0.047 0.000 0.870 186 E CB 0.174 29.887 29.700 0.020 0.000 0.944 186 E HN 0.374 nan 8.360 nan 0.000 0.492 187 G N 2.178 111.036 108.800 0.098 0.000 2.977 187 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.686 187 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.686 187 G C -0.674 174.267 174.900 0.070 0.000 1.088 187 G CA -0.035 45.119 45.100 0.089 0.000 0.845 187 G HN 0.256 nan 8.290 nan 0.000 0.565 188 K N 0.478 120.939 120.400 0.102 0.000 6.677 188 K HA -0.036 4.283 4.320 -0.001 0.000 0.638 188 K C -0.120 176.568 176.600 0.147 0.000 2.505 188 K CA 1.875 58.241 56.287 0.132 0.000 1.869 188 K CB -0.031 32.589 32.500 0.201 0.000 1.896 188 K HN 1.227 nan 8.250 nan 0.000 0.278 189 D N -0.634 119.825 120.400 0.099 0.000 2.913 189 D HA 0.491 5.131 4.640 -0.001 0.000 0.293 189 D C -1.647 174.697 176.300 0.074 0.000 1.238 189 D CA 0.224 54.278 54.000 0.089 0.000 0.738 189 D CB 0.832 41.675 40.800 0.072 0.000 1.254 189 D HN 0.492 nan 8.370 nan 0.000 0.429 190 A N -0.013 122.848 122.820 0.068 0.000 2.287 190 A HA 0.728 5.048 4.320 -0.001 0.000 0.273 190 A C -0.055 177.540 177.584 0.019 0.000 1.091 190 A CA -0.134 51.929 52.037 0.044 0.000 0.817 190 A CB 0.735 19.752 19.000 0.028 0.000 1.069 190 A HN 0.663 nan 8.150 nan 0.000 0.492 191 c N -0.309 118.305 118.600 0.025 0.000 3.332 191 c HA 0.567 5.136 4.570 -0.001 0.000 0.329 191 c C -0.073 173.984 174.090 -0.054 0.000 1.434 191 c CA -0.904 55.430 56.329 0.009 0.000 1.314 191 c CB 1.277 43.835 42.510 0.080 0.000 1.664 191 c HN 1.064 nan 8.230 nan 0.000 0.457 192 K N 0.938 121.219 120.400 -0.199 0.000 2.477 192 K HA 0.321 4.641 4.320 -0.001 0.000 0.275 192 K C 1.018 177.432 176.600 -0.309 0.000 1.054 192 K CA 1.892 57.958 56.287 -0.369 0.000 1.135 192 K CB -0.402 31.646 32.500 -0.753 0.000 0.854 192 K HN 1.410 nan 8.250 nan 0.000 0.484 193 G N 3.788 112.561 108.800 -0.044 0.000 2.278 193 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.210 193 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.210 193 G C 0.418 175.497 174.900 0.299 0.000 1.000 193 G CA 0.151 45.363 45.100 0.187 0.000 0.635 193 G HN 0.725 nan 8.290 nan 0.000 0.495 194 D N 1.331 121.829 120.400 0.164 0.000 2.349 194 D HA 0.214 4.853 4.640 -0.001 0.000 0.215 194 D C 1.254 177.641 176.300 0.144 0.000 1.016 194 D CA 0.628 54.721 54.000 0.155 0.000 0.870 194 D CB 0.215 41.066 40.800 0.085 0.000 0.917 194 D HN 0.343 nan 8.370 nan 0.000 0.524 195 S N -0.381 115.401 115.700 0.136 0.000 2.558 195 S HA 0.268 4.738 4.470 -0.001 0.000 0.293 195 S C 1.601 176.249 174.600 0.080 0.000 1.292 195 S CA 0.827 59.110 58.200 0.139 0.000 1.063 195 S CB 0.903 64.252 63.200 0.249 0.000 0.831 195 S HN 0.483 nan 8.310 nan 0.000 0.499 196 G N 2.160 110.990 108.800 0.049 0.000 2.253 196 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.251 196 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.251 196 G C 0.583 175.545 174.900 0.104 0.000 0.998 196 G CA 0.249 45.369 45.100 0.033 0.000 0.621 196 G HN 1.124 nan 8.290 nan 0.000 0.524 197 G N -0.459 108.419 108.800 0.130 0.000 2.466 197 G HA2 0.600 4.559 3.960 -0.001 0.000 0.279 197 G HA3 0.600 4.559 3.960 -0.001 0.000 0.279 197 G C 0.303 175.286 174.900 0.139 0.000 1.410 197 G CA 1.273 46.453 45.100 0.134 0.000 1.065 197 G HN 1.554 nan 8.290 nan 0.000 0.547 202 V N 1.705 121.519 119.914 -0.167 0.000 3.167 202 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 202 V C 0.087 176.022 176.094 -0.266 0.000 1.844 202 V CA 1.381 63.587 62.300 -0.156 0.000 1.697 202 V CB 0.009 31.793 31.823 -0.065 0.000 0.855 202 V HN 0.573 nan 8.190 nan 0.000 0.453 203 W N 4.406 125.587 121.300 -0.199 0.000 2.261 203 W HA 0.607 5.267 4.660 0.000 0.000 0.323 203 W C 0.416 176.613 176.519 -0.538 0.000 1.243 203 W CA -0.019 57.172 57.345 -0.256 0.000 1.210 203 W CB 0.676 29.935 29.460 -0.335 0.000 1.149 203 W HN 0.663 nan 8.180 nan 0.000 0.562 210 V N 1.451 121.301 119.914 -0.107 0.000 2.323 210 V HA 0.360 4.480 4.120 -0.001 0.000 0.244 210 V C 1.334 177.393 176.094 -0.059 0.000 1.041 210 V CA 1.765 63.981 62.300 -0.141 0.000 1.025 210 V CB -0.393 31.227 31.823 -0.338 0.000 0.656 210 V HN 0.773 nan 8.190 nan 0.000 0.451 211 G N -1.350 107.409 108.800 -0.069 0.000 2.733 211 G HA2 0.706 4.665 3.960 -0.001 0.000 0.288 211 G HA3 0.706 4.665 3.960 -0.001 0.000 0.288 211 G C -1.588 173.367 174.900 0.092 0.000 1.373 211 G CA -0.662 44.445 45.100 0.012 0.000 0.895 211 G HN 0.081 nan 8.290 nan 0.000 0.479 212 I N 0.775 121.454 120.570 0.182 0.000 2.466 212 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 212 I C 0.107 176.380 176.117 0.261 0.000 1.026 212 I CA -0.624 60.783 61.300 0.179 0.000 1.078 212 I CB 2.291 40.339 38.000 0.079 0.000 1.249 212 I HN 0.297 nan 8.210 nan 0.000 0.429 213 T N 3.858 118.576 114.554 0.273 0.000 2.822 213 T HA -0.011 4.339 4.350 -0.001 0.000 0.288 213 T C 0.786 175.474 174.700 -0.019 0.000 0.991 213 T CA 0.424 62.547 62.100 0.040 0.000 1.176 213 T CB 0.826 69.748 68.868 0.089 0.000 0.951 213 T HN 0.770 nan 8.240 nan 0.000 0.526 214 S N 3.181 118.772 115.700 -0.181 0.000 3.334 214 S HA 0.431 4.901 4.470 -0.001 0.000 0.224 214 S C -0.496 174.143 174.600 0.065 0.000 0.959 214 S CA -0.401 57.835 58.200 0.060 0.000 0.815 214 S CB 0.422 63.695 63.200 0.122 0.000 0.861 214 S HN 0.869 nan 8.310 nan 0.000 0.596 215 W N -0.050 121.062 121.300 -0.314 0.000 2.874 215 W HA 0.641 5.301 4.660 -0.000 0.000 0.403 215 W C -0.501 175.839 176.519 -0.299 0.000 1.144 215 W CA -0.438 56.728 57.345 -0.297 0.000 1.175 215 W CB 0.306 29.592 29.460 -0.289 0.000 1.483 215 W HN 0.630 nan 8.180 nan 0.000 0.591 216 G N 0.419 109.258 108.800 0.066 0.000 2.338 216 G HA2 0.351 4.310 3.960 -0.001 0.000 0.295 216 G HA3 0.351 4.310 3.960 -0.001 0.000 0.295 216 G C -2.239 172.812 174.900 0.251 0.000 1.461 216 G CA -0.933 44.134 45.100 -0.056 0.000 0.817 216 G HN 0.499 nan 8.290 nan 0.000 0.556 217 E N 0.430 120.823 120.200 0.322 0.000 2.044 217 E HA 0.550 4.899 4.350 -0.001 0.000 0.282 217 E C 0.949 177.627 176.600 0.131 0.000 1.031 217 E CA 1.328 57.883 56.400 0.259 0.000 0.824 217 E CB 0.264 30.120 29.700 0.260 0.000 1.076 217 E HN 2.026 nan 8.360 nan 0.000 0.395 218 G N 2.991 111.852 108.800 0.102 0.000 2.598 218 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 218 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 218 G C -0.592 174.342 174.900 0.058 0.000 1.302 218 G CA -0.268 44.874 45.100 0.069 0.000 0.903 218 G HN 0.764 nan 8.290 nan 0.000 0.575 219 c N -0.089 118.542 118.600 0.053 0.000 2.446 219 c HA 0.811 5.381 4.570 -0.001 0.000 0.329 219 c C 1.120 175.240 174.090 0.049 0.000 1.166 219 c CA 0.969 57.328 56.329 0.049 0.000 1.341 219 c CB 0.311 42.859 42.510 0.062 0.000 1.970 219 c HN 2.666 nan 8.230 nan 0.000 0.452 220 A N 2.931 125.780 122.820 0.048 0.000 2.847 220 A HA -0.215 4.104 4.320 -0.001 0.000 0.263 220 A C 0.435 178.045 177.584 0.043 0.000 1.391 220 A CA 1.180 53.249 52.037 0.054 0.000 0.866 220 A CB -1.978 17.056 19.000 0.056 0.000 1.057 220 A HN 0.901 nan 8.150 nan 0.000 0.673 221 Q N -0.402 119.417 119.800 0.032 0.000 2.417 221 Q HA 0.354 4.694 4.340 -0.001 0.000 0.241 221 Q C 0.809 176.816 176.000 0.012 0.000 1.008 221 Q CA 0.004 55.818 55.803 0.018 0.000 0.901 221 Q CB 0.503 29.247 28.738 0.009 0.000 1.259 221 Q HN 0.809 nan 8.270 nan 0.000 0.489 222 R N 0.359 120.862 120.500 0.005 0.000 2.643 222 R HA 0.039 4.378 4.340 -0.001 0.000 0.270 222 R C -0.494 175.793 176.300 -0.021 0.000 1.061 222 R CA -0.192 55.910 56.100 0.004 0.000 1.107 222 R CB 0.304 30.605 30.300 0.002 0.000 0.999 222 R HN 0.677 nan 8.270 nan 0.000 0.460 223 E N 0.409 120.597 120.200 -0.020 0.000 2.440 223 E HA -0.220 4.130 4.350 -0.001 0.000 0.246 223 E C -0.782 175.745 176.600 -0.123 0.000 1.165 223 E CA 0.537 56.904 56.400 -0.055 0.000 0.726 223 E CB -0.554 29.112 29.700 -0.057 0.000 1.271 223 E HN 0.516 nan 8.360 nan 0.000 0.397 224 R N -0.562 119.882 120.500 -0.093 0.000 2.718 224 R HA 0.248 4.587 4.340 -0.001 0.000 0.266 224 R C -2.768 173.544 176.300 0.021 0.000 1.776 224 R CA -1.855 54.162 56.100 -0.139 0.000 1.567 224 R CB 0.812 31.052 30.300 -0.101 0.000 1.336 224 R HN -0.005 nan 8.270 nan 0.000 0.619 225 P HA 0.044 nan 4.420 nan 0.000 0.269 225 P C 0.575 177.882 177.300 0.012 0.000 1.209 225 P CA 0.055 63.193 63.100 0.063 0.000 0.776 225 P CB 0.753 32.487 31.700 0.057 0.000 0.876 226 G N 1.309 110.093 108.800 -0.026 0.000 2.491 226 G HA2 0.380 4.339 3.960 -0.001 0.000 0.242 226 G HA3 0.380 4.339 3.960 -0.001 0.000 0.242 226 G C -0.656 174.013 174.900 -0.386 0.000 1.266 226 G CA -0.284 44.690 45.100 -0.210 0.000 0.844 226 G HN 0.357 nan 8.290 nan 0.000 0.571 227 V N 2.108 121.505 119.914 -0.861 0.000 2.435 227 V HA 0.494 4.613 4.120 -0.001 0.000 0.290 227 V C -0.847 174.763 176.094 -0.807 0.000 1.030 227 V CA -0.582 61.183 62.300 -0.893 0.000 0.881 227 V CB 0.860 31.628 31.823 -1.759 0.000 0.983 227 V HN 0.630 nan 8.190 nan 0.000 0.445 228 Y N 0.600 120.738 120.300 -0.270 0.000 2.570 228 Y HA 0.509 5.059 4.550 -0.000 0.000 0.345 228 Y C 0.721 176.579 175.900 -0.071 0.000 1.014 228 Y CA -0.998 57.023 58.100 -0.131 0.000 1.063 228 Y CB 1.689 40.092 38.460 -0.095 0.000 1.272 228 Y HN 0.507 nan 8.280 nan 0.000 0.477 229 T N 1.680 116.308 114.554 0.122 0.000 2.901 229 T HA 0.005 4.355 4.350 -0.001 0.000 0.301 229 T C 0.149 174.917 174.700 0.114 0.000 1.012 229 T CA -0.306 61.839 62.100 0.075 0.000 1.135 229 T CB -0.038 68.820 68.868 -0.017 0.000 0.936 229 T HN 0.402 nan 8.240 nan 0.000 0.539 230 N N 3.558 122.335 118.700 0.128 0.000 2.807 230 N HA 0.075 4.815 4.740 -0.001 0.000 0.259 230 N C 1.254 176.875 175.510 0.185 0.000 1.149 230 N CA -0.318 52.796 53.050 0.106 0.000 1.042 230 N CB -0.216 38.296 38.487 0.041 0.000 1.367 230 N HN 0.349 nan 8.380 nan 0.000 0.516 231 V N 2.794 122.812 119.914 0.173 0.000 2.277 231 V HA -0.304 3.816 4.120 -0.001 0.000 0.253 231 V C 2.314 178.537 176.094 0.215 0.000 1.067 231 V CA 1.962 64.392 62.300 0.217 0.000 1.047 231 V CB -0.757 31.140 31.823 0.124 0.000 0.649 231 V HN 0.542 nan 8.190 nan 0.000 0.447 232 V N -0.001 119.987 119.914 0.124 0.000 2.439 232 V HA -0.259 3.861 4.120 -0.001 0.000 0.253 232 V C 2.439 178.561 176.094 0.046 0.000 1.074 232 V CA 2.230 64.583 62.300 0.088 0.000 1.076 232 V CB -0.494 31.369 31.823 0.066 0.000 0.664 232 V HN 0.618 nan 8.190 nan 0.000 0.461 233 E N -0.990 119.192 120.200 -0.031 0.000 2.515 233 E HA -0.103 4.247 4.350 -0.001 0.000 0.201 233 E C 0.784 177.122 176.600 -0.436 0.000 1.071 233 E CA 0.794 57.036 56.400 -0.262 0.000 0.880 233 E CB -0.084 29.327 29.700 -0.482 0.000 0.828 233 E HN 0.888 nan 8.360 nan 0.000 0.540 234 Y N -1.385 118.967 120.300 0.086 0.000 2.675 234 Y HA 0.024 4.574 4.550 -0.001 0.000 0.248 234 Y C 1.825 177.863 175.900 0.230 0.000 1.161 234 Y CA -0.231 57.979 58.100 0.184 0.000 1.203 234 Y CB 0.168 38.727 38.460 0.165 0.000 1.262 234 Y HN -0.098 nan 8.280 nan 0.000 0.544 235 V N -2.564 117.489 119.914 0.232 0.000 2.392 235 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 235 V C 1.624 177.802 176.094 0.138 0.000 1.059 235 V CA 2.255 64.654 62.300 0.164 0.000 1.051 235 V CB -0.127 31.756 31.823 0.100 0.000 0.658 235 V HN 0.165 nan 8.190 nan 0.000 0.455 236 D N -0.739 119.749 120.400 0.148 0.000 2.117 236 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 236 D C 1.627 178.019 176.300 0.154 0.000 0.982 236 D CA 1.656 55.726 54.000 0.116 0.000 0.828 236 D CB -0.356 40.509 40.800 0.108 0.000 0.967 236 D HN 0.739 nan 8.370 nan 0.000 0.464 237 W N 1.716 123.074 121.300 0.096 0.000 2.355 237 W HA -0.098 4.561 4.660 -0.001 0.000 0.309 237 W C 2.056 178.590 176.519 0.025 0.000 1.206 237 W CA 1.174 58.580 57.345 0.102 0.000 1.284 237 W CB -0.461 29.167 29.460 0.279 0.000 1.145 237 W HN -0.148 nan 8.180 nan 0.000 0.502 238 I N 0.467 121.131 120.570 0.157 0.000 2.264 238 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 238 I C 2.347 178.279 176.117 -0.308 0.000 1.111 238 I CA 1.247 62.459 61.300 -0.147 0.000 1.382 238 I CB -0.823 37.215 38.000 0.064 0.000 1.060 238 I HN 0.121 nan 8.210 nan 0.000 0.418 239 L N 1.017 122.138 121.223 -0.170 0.000 2.027 239 L HA -0.204 4.135 4.340 -0.001 0.000 0.206 239 L C 2.511 179.237 176.870 -0.241 0.000 1.074 239 L CA 1.941 56.673 54.840 -0.179 0.000 0.745 239 L CB -0.790 41.220 42.059 -0.081 0.000 0.898 239 L HN 0.272 nan 8.230 nan 0.000 0.433 240 E N -0.681 119.381 120.200 -0.230 0.000 2.085 240 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 240 E C 1.737 178.125 176.600 -0.353 0.000 0.994 240 E CA 1.187 57.445 56.400 -0.238 0.000 0.801 240 E CB 0.042 29.633 29.700 -0.182 0.000 0.743 240 E HN 0.352 nan 8.360 nan 0.000 0.453 241 K N -0.021 120.025 120.400 -0.590 0.000 2.296 241 K HA -0.035 4.284 4.320 -0.001 0.000 0.200 241 K C 2.198 178.433 176.600 -0.609 0.000 1.048 241 K CA 1.498 57.400 56.287 -0.642 0.000 0.966 241 K CB -0.170 31.700 32.500 -1.050 0.000 0.754 241 K HN 0.367 nan 8.250 nan 0.000 0.466 242 T N -1.432 112.687 114.554 -0.725 0.000 3.067 242 T HA 0.071 4.421 4.350 -0.001 0.000 0.257 242 T C 0.840 175.348 174.700 -0.321 0.000 1.105 242 T CA -0.046 61.504 62.100 -0.917 0.000 1.104 242 T CB 0.167 68.311 68.868 -1.207 0.000 0.925 242 T HN -0.001 nan 8.240 nan 0.000 0.498 243 Q N 1.561 121.230 119.800 -0.217 0.000 2.296 243 Q HA 0.594 4.933 4.340 -0.001 0.000 0.262 243 Q C 0.255 176.241 176.000 -0.023 0.000 0.981 243 Q CA -0.376 55.377 55.803 -0.083 0.000 0.905 243 Q CB 1.380 30.067 28.738 -0.084 0.000 1.186 243 Q HN 0.542 nan 8.270 nan 0.000 0.399 244 A N 0.000 122.840 122.820 0.033 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.065 52.037 0.047 0.000 0.836 244 A CB 0.000 19.036 19.000 0.060 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486