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 1zpc_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 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 17 V N 4.035 123.982 119.914 0.055 0.000 2.481 17 V HA 0.659 4.779 4.120 -0.001 0.000 0.286 17 V C 1.245 177.362 176.094 0.038 0.000 1.042 17 V CA 0.575 62.905 62.300 0.050 0.000 0.928 17 V CB 1.350 33.206 31.823 0.054 0.000 0.986 17 V HN 1.137 nan 8.190 nan 0.000 0.462 18 G N 3.351 112.166 108.800 0.026 0.000 2.179 18 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.257 18 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.257 18 G C 0.484 175.399 174.900 0.024 0.000 1.010 18 G CA 0.332 45.440 45.100 0.013 0.000 0.736 18 G HN 1.318 nan 8.290 nan 0.000 0.513 19 G N -1.379 107.444 108.800 0.038 0.000 2.702 19 G HA2 0.940 4.899 3.960 -0.001 0.000 0.254 19 G HA3 0.940 4.899 3.960 -0.001 0.000 0.254 19 G C 0.150 175.090 174.900 0.067 0.000 1.380 19 G CA 0.704 45.841 45.100 0.063 0.000 1.042 19 G HN 1.469 nan 8.290 nan 0.000 0.557 20 T N -3.941 110.670 114.554 0.094 0.000 2.841 20 T HA 0.680 5.030 4.350 -0.001 0.000 0.296 20 T C -0.082 174.661 174.700 0.071 0.000 1.166 20 T CA 0.007 62.156 62.100 0.081 0.000 1.007 20 T CB 1.313 70.243 68.868 0.103 0.000 1.253 20 T HN 1.380 nan 8.240 nan 0.000 0.511 21 A N 1.462 124.313 122.820 0.051 0.000 2.520 21 A HA 0.541 4.861 4.320 -0.001 0.000 0.245 21 A C 0.772 178.385 177.584 0.049 0.000 1.072 21 A CA -0.166 51.892 52.037 0.036 0.000 0.761 21 A CB -0.397 18.621 19.000 0.030 0.000 1.004 21 A HN 1.084 nan 8.150 nan 0.000 0.499 22 S N 1.475 117.201 115.700 0.044 0.000 2.617 22 S HA 0.438 4.908 4.470 -0.001 0.000 0.269 22 S C 0.070 174.662 174.600 -0.014 0.000 1.292 22 S CA -0.561 57.681 58.200 0.070 0.000 1.010 22 S CB 0.510 63.805 63.200 0.159 0.000 0.944 22 S HN 0.731 nan 8.310 nan 0.000 0.536 23 V N 4.445 124.300 119.914 -0.098 0.000 2.546 23 V HA 0.366 4.486 4.120 -0.001 0.000 0.284 23 V C 0.886 176.896 176.094 -0.141 0.000 1.050 23 V CA -0.632 61.596 62.300 -0.121 0.000 0.981 23 V CB 1.012 32.731 31.823 -0.173 0.000 0.990 23 V HN 0.918 nan 8.190 nan 0.000 0.474 24 R N 2.873 123.321 120.500 -0.087 0.000 2.583 24 R HA 0.232 4.572 4.340 -0.001 0.000 0.274 24 R C 1.290 177.508 176.300 -0.136 0.000 0.998 24 R CA 1.199 57.255 56.100 -0.073 0.000 1.081 24 R CB -0.072 30.207 30.300 -0.035 0.000 0.940 24 R HN 1.160 nan 8.270 nan 0.000 0.413 25 G N 2.795 111.509 108.800 -0.144 0.000 2.189 25 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.267 25 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.267 25 G C 0.622 175.299 174.900 -0.371 0.000 0.975 25 G CA 0.745 45.725 45.100 -0.198 0.000 0.644 25 G HN 0.825 nan 8.290 nan 0.000 0.537 26 E N -0.943 118.943 120.200 -0.522 0.000 2.208 26 E HA 0.006 4.356 4.350 -0.001 0.000 0.193 26 E C 0.752 176.480 176.600 -1.453 0.000 0.988 26 E CA 0.667 56.495 56.400 -0.952 0.000 0.828 26 E CB -0.031 29.029 29.700 -1.067 0.000 0.763 26 E HN 0.723 nan 8.360 nan 0.000 0.478 27 W N 0.782 121.630 121.300 -0.754 0.000 1.759 27 W HA 0.326 4.986 4.660 -0.001 0.000 0.291 27 W C -1.944 173.882 176.519 -1.156 0.000 0.855 27 W CA -1.665 54.893 57.345 -1.312 0.000 2.167 27 W CB 1.171 30.043 29.460 -0.980 0.000 2.351 27 W HN 0.019 nan 8.180 nan 0.000 0.423 28 P HA -0.222 nan 4.420 nan 0.000 0.222 28 P C 0.835 178.063 177.300 -0.120 0.000 1.142 28 P CA 1.786 64.698 63.100 -0.313 0.000 0.788 28 P CB 0.031 31.635 31.700 -0.160 0.000 0.767 29 W N -0.191 121.130 121.300 0.035 0.000 3.003 29 W HA 0.322 4.981 4.660 -0.001 0.000 0.257 29 W C 0.814 177.391 176.519 0.097 0.000 1.308 29 W CA -0.464 56.908 57.345 0.046 0.000 1.529 29 W CB -1.415 28.055 29.460 0.017 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.659 30 Q N 2.956 122.700 119.800 -0.093 0.000 2.297 30 Q HA 0.327 4.667 4.340 -0.001 0.000 0.267 30 Q C -0.239 175.901 176.000 0.232 0.000 1.006 30 Q CA -0.160 55.686 55.803 0.072 0.000 0.896 30 Q CB 1.073 29.757 28.738 -0.089 0.000 1.186 30 Q HN 0.240 nan 8.270 nan 0.000 0.392 31 V N 0.685 120.791 119.914 0.320 0.000 3.074 31 V HA 0.804 4.923 4.120 -0.001 0.000 0.314 31 V C -0.535 175.836 176.094 0.461 0.000 1.117 31 V CA -0.626 61.888 62.300 0.357 0.000 1.014 31 V CB 2.004 33.986 31.823 0.264 0.000 1.057 31 V HN 0.765 nan 8.190 nan 0.000 0.438 32 T N 3.127 117.891 114.554 0.349 0.000 2.791 32 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 32 T C -0.974 173.928 174.700 0.337 0.000 0.999 32 T CA -0.375 61.909 62.100 0.307 0.000 0.952 32 T CB 0.723 69.448 68.868 -0.238 0.000 0.938 32 T HN 1.018 nan 8.240 nan 0.000 0.444 33 L N 6.908 128.292 121.223 0.269 0.000 2.265 33 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 33 L C -0.369 176.624 176.870 0.206 0.000 1.058 33 L CA -0.021 54.934 54.840 0.192 0.000 0.809 33 L CB 0.332 42.438 42.059 0.077 0.000 1.179 33 L HN 0.750 nan 8.230 nan 0.000 0.429 34 H N 2.347 121.440 119.070 0.039 0.000 2.616 34 H HA 0.426 4.981 4.556 -0.001 0.000 0.353 34 H C -0.738 174.569 175.328 -0.036 0.000 1.170 34 H CA -0.891 55.153 56.048 -0.006 0.000 1.212 34 H CB 2.114 31.917 29.762 0.068 0.000 1.653 34 H HN 0.590 nan 8.280 nan 0.000 0.537 35 T N 0.619 115.200 114.554 0.045 0.000 2.856 35 T HA 0.159 4.509 4.350 -0.001 0.000 0.283 35 T C -0.172 174.529 174.700 0.001 0.000 1.008 35 T CA -0.844 61.257 62.100 0.002 0.000 0.997 35 T CB 0.745 69.596 68.868 -0.029 0.000 0.992 35 T HN 0.706 nan 8.240 nan 0.000 0.454 36 T N 3.649 118.193 114.554 -0.015 0.000 3.151 36 T HA 0.506 4.856 4.350 -0.001 0.000 0.332 36 T C 0.184 174.873 174.700 -0.017 0.000 1.245 36 T CA -0.711 61.376 62.100 -0.022 0.000 1.019 36 T CB -0.751 68.090 68.868 -0.046 0.000 1.109 36 T HN 1.128 nan 8.240 nan 0.000 0.621 37 R N -0.188 120.248 120.500 -0.105 0.000 3.379 37 R HA -0.208 4.132 4.340 -0.001 0.000 0.456 37 R C -1.110 174.868 176.300 -0.536 0.000 0.806 37 R CA -0.393 55.559 56.100 -0.247 0.000 1.389 37 R CB -1.560 28.669 30.300 -0.119 0.000 2.121 37 R HN 0.790 nan 8.270 nan 0.000 0.499 38 H N 1.402 120.023 119.070 -0.749 0.000 2.886 38 H HA 0.288 4.844 4.556 -0.001 0.000 0.329 38 H C 0.718 175.902 175.328 -0.240 0.000 1.044 38 H CA 0.565 56.208 56.048 -0.676 0.000 1.456 38 H CB 1.016 30.526 29.762 -0.421 0.000 1.464 38 H HN 0.490 nan 8.280 nan 0.000 0.573 39 L N 3.872 124.674 121.223 -0.701 0.000 2.435 39 L HA 0.351 4.691 4.340 -0.001 0.000 0.195 39 L C -0.232 176.331 176.870 -0.510 0.000 1.072 39 L CA 0.855 55.435 54.840 -0.433 0.000 0.833 39 L CB 0.383 42.309 42.059 -0.221 0.000 1.081 39 L HN 0.695 nan 8.230 nan 0.000 0.485 40 c N -1.573 116.684 118.600 -0.571 0.000 3.332 40 c HA 0.763 5.333 4.570 -0.001 0.000 0.329 40 c C 0.438 174.545 174.090 0.028 0.000 1.434 40 c CA -0.660 55.536 56.329 -0.221 0.000 1.314 40 c CB 0.986 43.422 42.510 -0.122 0.000 1.664 40 c HN 0.556 nan 8.230 nan 0.000 0.457 41 G N -0.425 108.503 108.800 0.213 0.000 2.531 41 G HA2 0.774 4.733 3.960 -0.001 0.000 0.313 41 G HA3 0.774 4.733 3.960 -0.001 0.000 0.313 41 G C -0.349 174.677 174.900 0.210 0.000 1.238 41 G CA 0.216 45.514 45.100 0.330 0.000 0.994 41 G HN 1.439 nan 8.290 nan 0.000 0.493 42 G N -1.816 107.125 108.800 0.235 0.000 2.523 42 G HA2 0.521 4.481 3.960 -0.001 0.000 0.291 42 G HA3 0.521 4.481 3.960 -0.001 0.000 0.291 42 G C -1.383 173.652 174.900 0.225 0.000 1.450 42 G CA -0.314 44.901 45.100 0.192 0.000 0.790 42 G HN 0.855 nan 8.290 nan 0.000 0.496 43 S N -0.364 115.465 115.700 0.215 0.000 2.557 43 S HA 0.526 4.995 4.470 -0.001 0.000 0.291 43 S C -0.093 174.642 174.600 0.226 0.000 1.116 43 S CA -0.469 57.890 58.200 0.266 0.000 0.992 43 S CB 1.376 64.729 63.200 0.256 0.000 1.028 43 S HN 0.557 nan 8.310 nan 0.000 0.484 44 I N 3.949 124.669 120.570 0.249 0.000 2.517 44 I HA 0.162 4.331 4.170 -0.001 0.000 0.285 44 I C 1.038 177.261 176.117 0.177 0.000 1.106 44 I CA 0.240 61.661 61.300 0.202 0.000 1.402 44 I CB 0.349 38.470 38.000 0.202 0.000 1.399 44 I HN 0.736 nan 8.210 nan 0.000 0.535 45 I N 2.299 122.976 120.570 0.179 0.000 4.327 45 I HA 0.561 4.730 4.170 -0.001 0.000 0.331 45 I C 0.602 176.824 176.117 0.174 0.000 1.348 45 I CA -0.178 61.201 61.300 0.132 0.000 1.152 45 I CB 0.715 38.779 38.000 0.106 0.000 1.151 45 I HN 0.521 nan 8.210 nan 0.000 0.410 46 G N 1.570 110.536 108.800 0.276 0.000 2.677 46 G HA2 0.212 4.171 3.960 -0.001 0.000 0.291 46 G HA3 0.212 4.171 3.960 -0.001 0.000 0.291 46 G C -0.240 174.860 174.900 0.332 0.000 1.435 46 G CA -0.161 45.150 45.100 0.352 0.000 0.826 46 G HN 0.188 nan 8.290 nan 0.000 0.491 47 N N -0.728 118.125 118.700 0.255 0.000 2.430 47 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 47 N C 0.724 176.144 175.510 -0.148 0.000 1.032 47 N CA 1.631 54.657 53.050 -0.040 0.000 0.893 47 N CB 0.306 38.680 38.487 -0.188 0.000 0.957 47 N HN 0.670 nan 8.380 nan 0.000 0.442 52 I N 4.050 124.787 120.570 0.279 0.000 2.433 52 I HA 0.397 4.566 4.170 -0.001 0.000 0.292 52 I C -0.556 175.692 176.117 0.218 0.000 1.001 52 I CA -1.089 60.331 61.300 0.201 0.000 1.119 52 I CB 1.328 39.408 38.000 0.135 0.000 1.289 52 I HN 0.321 nan 8.210 nan 0.000 0.438 53 L N 6.106 127.441 121.223 0.188 0.000 2.295 53 L HA 0.688 5.028 4.340 -0.001 0.000 0.285 53 L C 0.091 177.039 176.870 0.131 0.000 1.035 53 L CA 0.666 55.606 54.840 0.167 0.000 0.806 53 L CB 1.523 43.671 42.059 0.149 0.000 1.214 53 L HN 0.814 nan 8.230 nan 0.000 0.426 54 T N 2.881 117.493 114.554 0.096 0.000 2.645 54 T HA 0.799 5.148 4.350 -0.001 0.000 0.300 54 T C -1.444 173.240 174.700 -0.027 0.000 1.210 54 T CA -0.037 62.090 62.100 0.046 0.000 1.034 54 T CB 0.982 69.874 68.868 0.039 0.000 1.537 54 T HN 0.813 nan 8.240 nan 0.000 0.492 55 A N 0.495 123.257 122.820 -0.097 0.000 2.309 55 A HA 0.740 5.059 4.320 -0.001 0.000 0.298 55 A C 1.346 178.741 177.584 -0.316 0.000 1.165 55 A CA 0.221 52.145 52.037 -0.189 0.000 0.821 55 A CB 0.463 19.344 19.000 -0.199 0.000 1.102 55 A HN 1.189 nan 8.150 nan 0.000 0.500 56 A N 1.226 123.814 122.820 -0.387 0.000 2.014 56 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 56 A C 1.655 178.885 177.584 -0.589 0.000 1.163 56 A CA 1.520 53.236 52.037 -0.536 0.000 0.652 56 A CB -0.835 17.664 19.000 -0.834 0.000 0.808 56 A HN 1.069 nan 8.150 nan 0.000 0.449 57 H N -2.358 116.437 119.070 -0.458 0.000 2.562 57 H HA 0.061 4.616 4.556 -0.001 0.000 0.272 57 H C -0.053 175.238 175.328 -0.062 0.000 1.019 57 H CA 0.679 56.641 56.048 -0.143 0.000 1.160 57 H CB -0.610 29.178 29.762 0.043 0.000 1.334 57 H HN 0.294 nan 8.280 nan 0.000 0.611 58 c N 2.703 120.970 118.600 -0.555 0.000 2.874 58 c HA 0.372 4.941 4.570 -0.001 0.000 0.523 58 c C -0.234 173.763 174.090 -0.155 0.000 1.234 58 c CA -0.213 55.890 56.329 -0.376 0.000 1.485 58 c CB -2.085 40.204 42.510 -0.368 0.000 1.916 58 c HN 0.537 nan 8.230 nan 0.000 0.630 59 V N 1.610 121.533 119.914 0.015 0.000 2.750 59 V HA -0.068 4.052 4.120 -0.001 0.000 0.400 59 V C 0.359 176.464 176.094 0.017 0.000 0.820 59 V CA -0.289 62.017 62.300 0.011 0.000 1.903 59 V CB -0.822 31.003 31.823 0.004 0.000 2.414 59 V HN 0.654 nan 8.190 nan 0.000 0.482 60 E N 1.399 121.609 120.200 0.015 0.000 2.340 60 E HA 0.209 4.558 4.350 -0.001 0.000 0.194 60 E C 0.822 177.433 176.600 0.018 0.000 0.996 60 E CA 0.967 57.378 56.400 0.018 0.000 0.869 60 E CB 0.961 30.670 29.700 0.015 0.000 0.835 60 E HN 0.633 nan 8.360 nan 0.000 0.493 61 S N -0.232 115.477 115.700 0.015 0.000 2.564 61 S HA 0.252 4.722 4.470 -0.001 0.000 0.274 61 S C -2.354 172.255 174.600 0.015 0.000 1.124 61 S CA -1.523 56.686 58.200 0.015 0.000 0.869 61 S CB 1.687 64.895 63.200 0.013 0.000 1.105 61 S HN -0.215 nan 8.310 nan 0.000 0.472 62 P HA 0.106 nan 4.420 nan 0.000 0.241 62 P C 0.611 177.922 177.300 0.017 0.000 1.191 62 P CA 0.378 63.489 63.100 0.018 0.000 0.771 62 P CB 0.070 31.782 31.700 0.021 0.000 0.929 63 K N 0.532 120.941 120.400 0.015 0.000 2.280 63 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 63 K C 1.939 178.543 176.600 0.007 0.000 1.047 63 K CA 1.141 57.438 56.287 0.017 0.000 0.942 63 K CB -0.418 32.090 32.500 0.015 0.000 0.739 63 K HN 0.355 nan 8.250 nan 0.000 0.457 64 I N -1.853 118.717 120.570 -0.000 0.000 3.883 64 I HA 0.122 4.291 4.170 -0.001 0.000 0.326 64 I C 0.085 176.188 176.117 -0.023 0.000 1.283 64 I CA -0.200 61.092 61.300 -0.014 0.000 1.161 64 I CB 0.075 38.070 38.000 -0.009 0.000 1.012 64 I HN -0.144 nan 8.210 nan 0.000 0.421 65 L N 2.055 123.271 121.223 -0.011 0.000 2.357 65 L HA 0.582 4.922 4.340 -0.001 0.000 0.273 65 L C -0.014 176.835 176.870 -0.035 0.000 1.080 65 L CA -0.468 54.369 54.840 -0.006 0.000 0.803 65 L CB 1.201 43.269 42.059 0.016 0.000 1.174 65 L HN 0.179 nan 8.230 nan 0.000 0.443 66 R N 1.476 121.950 120.500 -0.043 0.000 2.564 66 R HA 0.565 4.904 4.340 -0.001 0.000 0.284 66 R C -1.623 174.646 176.300 -0.052 0.000 1.031 66 R CA -0.693 55.312 56.100 -0.159 0.000 0.904 66 R CB 2.670 32.666 30.300 -0.506 0.000 1.199 66 R HN 0.283 nan 8.270 nan 0.000 0.443 67 V N 4.076 123.982 119.914 -0.013 0.000 2.384 67 V HA 0.395 4.515 4.120 -0.001 0.000 0.287 67 V C -1.083 175.024 176.094 0.021 0.000 1.020 67 V CA -0.673 61.681 62.300 0.090 0.000 0.850 67 V CB 1.155 33.080 31.823 0.169 0.000 0.987 67 V HN 0.586 nan 8.190 nan 0.000 0.436 68 Y N 2.861 123.238 120.300 0.128 0.000 2.335 68 Y HA 0.583 5.132 4.550 -0.001 0.000 0.338 68 Y C 0.721 176.723 175.900 0.171 0.000 0.977 68 Y CA -0.417 57.746 58.100 0.106 0.000 1.114 68 Y CB 2.059 40.459 38.460 -0.102 0.000 1.182 68 Y HN 0.702 nan 8.280 nan 0.000 0.463 69 S N 0.513 116.433 115.700 0.367 0.000 2.664 69 S HA 0.693 5.162 4.470 -0.001 0.000 0.304 69 S C 0.745 175.492 174.600 0.246 0.000 1.099 69 S CA -0.409 57.975 58.200 0.307 0.000 1.003 69 S CB 1.523 64.922 63.200 0.331 0.000 1.092 69 S HN 1.418 nan 8.310 nan 0.000 0.525 70 G N 0.364 109.282 108.800 0.196 0.000 2.249 70 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.273 70 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.273 70 G C -0.160 174.827 174.900 0.146 0.000 1.036 70 G CA 0.281 45.467 45.100 0.142 0.000 0.824 70 G HN 0.654 nan 8.290 nan 0.000 0.504 71 I N -0.507 120.184 120.570 0.201 0.000 2.437 71 I HA 0.484 4.653 4.170 -0.001 0.000 0.298 71 I C 1.034 177.347 176.117 0.326 0.000 0.984 71 I CA -0.840 60.581 61.300 0.201 0.000 1.214 71 I CB 1.442 39.509 38.000 0.112 0.000 1.365 71 I HN 0.097 nan 8.210 nan 0.000 0.469 72 L N 6.154 127.529 121.223 0.255 0.000 2.541 72 L HA 0.366 4.705 4.340 -0.001 0.000 0.187 72 L C 0.205 177.300 176.870 0.375 0.000 1.098 72 L CA 1.025 56.029 54.840 0.274 0.000 0.846 72 L CB 0.085 42.220 42.059 0.128 0.000 1.151 72 L HN 0.603 nan 8.230 nan 0.000 0.492 73 N N -0.281 118.549 118.700 0.216 0.000 2.399 73 N HA 0.226 4.965 4.740 -0.001 0.000 0.295 73 N C 0.150 175.675 175.510 0.025 0.000 1.048 73 N CA -0.570 52.583 53.050 0.170 0.000 0.886 73 N CB 1.253 39.794 38.487 0.090 0.000 1.185 73 N HN 0.073 nan 8.380 nan 0.000 0.487 74 Q N 1.142 120.902 119.800 -0.066 0.000 2.234 74 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 74 Q C 1.651 177.573 176.000 -0.130 0.000 0.980 74 Q CA 0.995 56.666 55.803 -0.220 0.000 0.869 74 Q CB -0.336 28.258 28.738 -0.240 0.000 0.912 74 Q HN 0.803 nan 8.270 nan 0.000 0.436 75 A N 1.115 123.899 122.820 -0.060 0.000 2.076 75 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 75 A C 1.791 179.343 177.584 -0.053 0.000 1.160 75 A CA 1.282 53.292 52.037 -0.045 0.000 0.653 75 A CB -0.329 18.663 19.000 -0.014 0.000 0.801 75 A HN 0.428 nan 8.150 nan 0.000 0.455 76 E N -0.437 119.728 120.200 -0.058 0.000 2.347 76 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 76 E C -0.136 176.409 176.600 -0.092 0.000 1.008 76 E CA 0.163 56.533 56.400 -0.050 0.000 0.852 76 E CB -0.110 29.575 29.700 -0.025 0.000 0.783 76 E HN 0.645 nan 8.360 nan 0.000 0.505 77 I N 1.719 122.184 120.570 -0.176 0.000 2.301 77 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 77 I C 0.118 176.138 176.117 -0.162 0.000 1.046 77 I CA -0.509 60.621 61.300 -0.283 0.000 1.282 77 I CB 0.814 38.446 38.000 -0.614 0.000 1.409 77 I HN -0.024 nan 8.210 nan 0.000 0.484 78 A N 5.338 128.109 122.820 -0.081 0.000 2.443 78 A HA 0.492 4.812 4.320 -0.001 0.000 0.278 78 A C 0.784 178.378 177.584 0.017 0.000 1.252 78 A CA -0.563 51.456 52.037 -0.029 0.000 0.816 78 A CB 0.938 19.931 19.000 -0.012 0.000 1.369 78 A HN 0.702 nan 8.150 nan 0.000 0.446 79 E N 0.215 120.430 120.200 0.025 0.000 2.153 79 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 79 E C -0.492 176.156 176.600 0.079 0.000 0.988 79 E CA 1.225 57.655 56.400 0.050 0.000 0.811 79 E CB -0.214 29.505 29.700 0.032 0.000 0.746 79 E HN 0.690 nan 8.360 nan 0.000 0.466 80 D N 1.415 121.850 120.400 0.058 0.000 2.494 80 D HA 0.056 4.696 4.640 -0.001 0.000 0.217 80 D C -0.571 175.770 176.300 0.069 0.000 1.153 80 D CA -0.363 53.670 54.000 0.055 0.000 0.954 80 D CB 0.538 41.354 40.800 0.026 0.000 1.034 80 D HN -0.107 nan 8.370 nan 0.000 0.518 81 S N 0.966 116.698 115.700 0.053 0.000 2.566 81 S HA 0.863 5.332 4.470 -0.001 0.000 0.298 81 S C -0.492 174.000 174.600 -0.181 0.000 1.083 81 S CA -0.981 57.133 58.200 -0.144 0.000 0.978 81 S CB 1.297 64.346 63.200 -0.252 0.000 1.073 81 S HN 0.484 nan 8.310 nan 0.000 0.491 82 F N -1.441 118.211 119.950 -0.496 0.000 2.711 82 F HA 0.841 5.368 4.527 -0.001 0.000 0.313 82 F C -2.047 173.335 175.800 -0.698 0.000 1.141 82 F CA -1.968 55.574 58.000 -0.764 0.000 0.941 82 F CB 0.635 38.971 39.000 -1.107 0.000 1.349 82 F HN 0.454 nan 8.300 nan 0.000 0.464 83 F N 1.420 121.296 119.950 -0.123 0.000 2.427 83 F HA 0.684 5.211 4.527 -0.001 0.000 0.346 83 F C 0.868 176.708 175.800 0.067 0.000 1.120 83 F CA -0.805 57.132 58.000 -0.106 0.000 1.033 83 F CB 1.645 40.597 39.000 -0.080 0.000 1.126 83 F HN 0.838 nan 8.300 nan 0.000 0.462 84 G N 1.718 110.621 108.800 0.172 0.000 2.507 84 G HA2 0.476 4.436 3.960 -0.001 0.000 0.271 84 G HA3 0.476 4.436 3.960 -0.001 0.000 0.271 84 G C -1.078 173.884 174.900 0.103 0.000 1.189 84 G CA -0.511 44.701 45.100 0.187 0.000 0.859 84 G HN 0.456 nan 8.290 nan 0.000 0.542 85 V N 1.329 121.286 119.914 0.071 0.000 2.370 85 V HA 0.199 4.319 4.120 -0.001 0.000 0.279 85 V C 1.096 177.191 176.094 0.002 0.000 1.029 85 V CA -0.310 62.004 62.300 0.025 0.000 0.870 85 V CB 1.227 33.068 31.823 0.031 0.000 0.984 85 V HN 0.999 nan 8.190 nan 0.000 0.451 86 Q N 3.533 123.311 119.800 -0.037 0.000 2.163 86 Q HA 0.101 4.441 4.340 -0.001 0.000 0.198 86 Q C 0.630 176.615 176.000 -0.024 0.000 0.954 86 Q CA 1.048 56.826 55.803 -0.042 0.000 0.851 86 Q CB 0.588 29.274 28.738 -0.087 0.000 0.928 86 Q HN 0.831 nan 8.270 nan 0.000 0.459 87 E N -0.285 119.901 120.200 -0.022 0.000 2.352 87 E HA 0.333 4.682 4.350 -0.001 0.000 0.280 87 E C -1.596 175.037 176.600 0.056 0.000 0.930 87 E CA -0.461 55.951 56.400 0.020 0.000 0.765 87 E CB 1.488 31.207 29.700 0.030 0.000 1.219 87 E HN 0.184 nan 8.360 nan 0.000 0.434 88 I N 5.100 125.711 120.570 0.069 0.000 2.330 88 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 88 I C -0.327 175.861 176.117 0.118 0.000 1.001 88 I CA -0.641 60.712 61.300 0.088 0.000 1.193 88 I CB 1.111 39.147 38.000 0.059 0.000 1.345 88 I HN 0.409 nan 8.210 nan 0.000 0.461 89 I N 7.565 128.236 120.570 0.169 0.000 2.359 89 I HA 0.392 4.561 4.170 -0.001 0.000 0.284 89 I C -0.165 176.121 176.117 0.282 0.000 1.018 89 I CA -0.347 61.076 61.300 0.205 0.000 1.173 89 I CB 0.954 39.066 38.000 0.188 0.000 1.326 89 I HN 0.380 nan 8.210 nan 0.000 0.462 90 I N 4.870 125.576 120.570 0.226 0.000 2.353 90 I HA 0.221 4.390 4.170 -0.001 0.000 0.293 90 I C 0.622 176.898 176.117 0.266 0.000 0.992 90 I CA -0.761 60.650 61.300 0.183 0.000 1.268 90 I CB 0.965 39.025 38.000 0.101 0.000 1.387 90 I HN 0.523 nan 8.210 nan 0.000 0.478 91 H N 6.888 125.983 119.070 0.042 0.000 3.094 91 H HA -0.081 4.475 4.556 -0.001 0.000 0.320 91 H C 0.711 176.069 175.328 0.049 0.000 1.000 91 H CA 0.411 56.407 56.048 -0.087 0.000 1.413 91 H CB 0.883 30.328 29.762 -0.530 0.000 1.405 91 H HN 0.700 nan 8.280 nan 0.000 0.586 92 D N 3.019 123.463 120.400 0.074 0.000 2.309 92 D HA -0.181 4.458 4.640 -0.001 0.000 0.212 92 D C 0.826 177.186 176.300 0.099 0.000 0.968 92 D CA 1.062 55.122 54.000 0.100 0.000 0.882 92 D CB -0.003 40.820 40.800 0.040 0.000 0.918 92 D HN 0.629 nan 8.370 nan 0.000 0.503 93 Q N -1.161 118.748 119.800 0.181 0.000 2.319 93 Q HA 0.025 4.365 4.340 -0.001 0.000 0.202 93 Q C -0.270 175.598 176.000 -0.219 0.000 0.896 93 Q CA -0.464 55.201 55.803 -0.231 0.000 0.942 93 Q CB 0.268 28.486 28.738 -0.866 0.000 1.083 93 Q HN 0.376 nan 8.270 nan 0.000 0.510 94 Y N 1.388 121.639 120.300 -0.081 0.000 2.511 94 Y HA -0.046 4.503 4.550 -0.001 0.000 0.332 94 Y C 0.644 176.536 175.900 -0.013 0.000 1.177 94 Y CA 0.815 58.907 58.100 -0.014 0.000 1.422 94 Y CB 0.536 39.008 38.460 0.020 0.000 1.271 94 Y HN -0.195 nan 8.280 nan 0.000 0.550 95 K N 5.138 124.915 120.400 -1.038 0.000 2.485 95 K HA 0.272 4.592 4.320 -0.001 0.000 0.200 95 K C -0.917 175.009 176.600 -1.123 0.000 1.352 95 K CA 0.410 56.210 56.287 -0.812 0.000 0.953 95 K CB 0.727 33.001 32.500 -0.378 0.000 1.387 95 K HN 0.786 nan 8.250 nan 0.000 0.512 96 M N -2.510 116.468 119.600 -1.037 0.000 2.605 96 M HA 0.502 4.982 4.480 -0.001 0.000 0.281 96 M C -0.224 176.007 176.300 -0.115 0.000 1.166 96 M CA -0.571 54.447 55.300 -0.469 0.000 0.875 96 M CB 1.620 34.055 32.600 -0.276 0.000 1.732 96 M HN -0.021 nan 8.290 nan 0.000 0.504 97 A N 1.691 124.566 122.820 0.092 0.000 1.881 97 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 97 A C 1.821 179.186 177.584 -0.364 0.000 1.215 97 A CA 2.706 54.732 52.037 -0.019 0.000 0.648 97 A CB -1.310 17.559 19.000 -0.218 0.000 0.832 97 A HN 1.005 nan 8.150 nan 0.000 0.455 98 E N -0.378 119.331 120.200 -0.819 0.000 2.267 98 E HA -0.142 4.208 4.350 -0.001 0.000 0.197 98 E C 1.632 177.965 176.600 -0.445 0.000 0.998 98 E CA 1.502 57.174 56.400 -1.213 0.000 0.830 98 E CB -0.466 28.563 29.700 -1.117 0.000 0.751 98 E HN 0.468 nan 8.360 nan 0.000 0.491 99 S N 0.111 115.663 115.700 -0.247 0.000 2.558 99 S HA 0.308 4.778 4.470 -0.001 0.000 0.217 99 S C 0.739 175.340 174.600 0.001 0.000 0.975 99 S CA 0.483 58.624 58.200 -0.100 0.000 0.912 99 S CB 0.412 63.544 63.200 -0.114 0.000 0.776 99 S HN 0.720 nan 8.310 nan 0.000 0.526 100 G N 0.072 108.883 108.800 0.019 0.000 2.631 100 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.504 100 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.504 100 G C -0.366 174.604 174.900 0.117 0.000 1.306 100 G CA -0.454 44.654 45.100 0.012 0.000 0.897 100 G HN 0.292 nan 8.290 nan 0.000 0.520 101 Y N -1.847 118.443 120.300 -0.017 0.000 4.409 101 Y HA -0.192 4.358 4.550 -0.000 0.000 0.228 101 Y C 1.084 176.893 175.900 -0.152 0.000 1.108 101 Y CA 1.216 59.197 58.100 -0.198 0.000 1.955 101 Y CB -1.135 37.189 38.460 -0.227 0.000 1.615 101 Y HN 0.790 nan 8.280 nan 0.000 0.665 102 D N 1.879 122.286 120.400 0.013 0.000 2.545 102 D HA 0.398 5.038 4.640 -0.001 0.000 0.227 102 D C -0.164 176.000 176.300 -0.226 0.000 1.150 102 D CA 0.492 54.477 54.000 -0.024 0.000 1.046 102 D CB -0.306 40.579 40.800 0.143 0.000 1.098 102 D HN 0.438 nan 8.370 nan 0.000 0.502 103 I N 0.882 121.237 120.570 -0.358 0.000 2.775 103 I HA 0.648 4.818 4.170 -0.001 0.000 0.295 103 I C -1.875 174.091 176.117 -0.250 0.000 1.287 103 I CA -0.547 60.533 61.300 -0.367 0.000 1.029 103 I CB 1.678 39.270 38.000 -0.680 0.000 1.282 103 I HN 0.243 nan 8.210 nan 0.000 0.426 104 A N 7.121 129.922 122.820 -0.032 0.000 2.594 104 A HA 0.810 5.130 4.320 -0.001 0.000 0.295 104 A C -2.133 175.609 177.584 0.263 0.000 1.071 104 A CA -0.548 51.581 52.037 0.154 0.000 0.685 104 A CB 1.772 20.782 19.000 0.018 0.000 1.285 104 A HN 0.634 nan 8.150 nan 0.000 0.405 105 L N 1.169 122.592 121.223 0.335 0.000 2.334 105 L HA 0.605 4.945 4.340 -0.001 0.000 0.276 105 L C -0.941 176.104 176.870 0.291 0.000 1.014 105 L CA -0.535 54.487 54.840 0.305 0.000 0.815 105 L CB 1.762 43.957 42.059 0.227 0.000 1.268 105 L HN 0.603 nan 8.230 nan 0.000 0.428 106 L N 3.520 124.914 121.223 0.285 0.000 2.319 106 L HA 0.457 4.797 4.340 -0.001 0.000 0.281 106 L C -0.249 176.673 176.870 0.087 0.000 1.005 106 L CA -0.529 54.409 54.840 0.163 0.000 0.828 106 L CB 1.704 43.823 42.059 0.099 0.000 1.227 106 L HN 0.516 nan 8.230 nan 0.000 0.415 107 K N 4.987 125.335 120.400 -0.087 0.000 2.264 107 K HA 0.470 4.789 4.320 -0.001 0.000 0.277 107 K C -0.497 175.889 176.600 -0.356 0.000 1.067 107 K CA -0.566 55.379 56.287 -0.570 0.000 0.900 107 K CB 0.701 32.826 32.500 -0.625 0.000 1.124 107 K HN 0.534 nan 8.250 nan 0.000 0.469 108 L N 3.612 124.609 121.223 -0.376 0.000 2.467 108 L HA 0.057 4.396 4.340 -0.001 0.000 0.270 108 L C 1.410 178.175 176.870 -0.174 0.000 1.205 108 L CA 0.028 54.747 54.840 -0.203 0.000 0.828 108 L CB 0.543 42.473 42.059 -0.214 0.000 1.101 108 L HN 0.748 nan 8.230 nan 0.000 0.479 109 E N -0.086 120.074 120.200 -0.067 0.000 2.274 109 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 109 E C 0.176 176.742 176.600 -0.057 0.000 0.996 109 E CA 0.981 57.345 56.400 -0.061 0.000 0.840 109 E CB 0.260 29.943 29.700 -0.028 0.000 0.772 109 E HN 0.814 nan 8.360 nan 0.000 0.491 110 T N -1.802 112.747 114.554 -0.008 0.000 2.883 110 T HA 0.342 4.692 4.350 -0.001 0.000 0.296 110 T C -0.002 174.699 174.700 0.002 0.000 1.117 110 T CA -1.045 61.061 62.100 0.011 0.000 1.006 110 T CB 1.789 70.686 68.868 0.048 0.000 1.191 110 T HN -0.040 nan 8.240 nan 0.000 0.508 111 T N -0.488 114.049 114.554 -0.028 0.000 2.910 111 T HA 0.565 4.914 4.350 -0.001 0.000 0.293 111 T C 0.107 174.776 174.700 -0.051 0.000 1.015 111 T CA -0.739 61.297 62.100 -0.107 0.000 1.094 111 T CB 0.696 69.489 68.868 -0.124 0.000 0.968 111 T HN 0.599 nan 8.240 nan 0.000 0.521 112 V N 3.450 123.210 119.914 -0.257 0.000 2.498 112 V HA 0.247 4.367 4.120 -0.001 0.000 0.279 112 V C 0.305 176.265 176.094 -0.223 0.000 1.048 112 V CA -0.950 61.218 62.300 -0.220 0.000 0.967 112 V CB 0.718 32.329 31.823 -0.354 0.000 0.988 112 V HN 0.848 nan 8.190 nan 0.000 0.473 113 N N 4.379 123.066 118.700 -0.022 0.000 2.469 113 N HA 0.252 4.992 4.740 -0.001 0.000 0.239 113 N C -0.553 174.987 175.510 0.050 0.000 1.053 113 N CA -0.308 52.701 53.050 -0.067 0.000 0.937 113 N CB 0.561 39.055 38.487 0.012 0.000 1.163 113 N HN 0.471 nan 8.380 nan 0.000 0.509 114 Y N 1.248 121.580 120.300 0.053 0.000 2.788 114 Y HA 0.224 4.774 4.550 -0.000 0.000 0.341 114 Y C 1.092 177.023 175.900 0.052 0.000 1.258 114 Y CA -0.598 57.535 58.100 0.055 0.000 1.503 114 Y CB 0.145 38.635 38.460 0.051 0.000 1.325 114 Y HN 0.509 nan 8.280 nan 0.000 0.614 115 A N 1.350 124.308 122.820 0.230 0.000 2.564 115 A HA 0.359 4.679 4.320 -0.001 0.000 0.291 115 A C 0.353 177.990 177.584 0.088 0.000 1.102 115 A CA -0.600 51.514 52.037 0.129 0.000 0.660 115 A CB 0.508 19.570 19.000 0.104 0.000 1.283 115 A HN 0.576 nan 8.150 nan 0.000 0.430 116 D N 0.613 121.043 120.400 0.051 0.000 2.311 116 D HA -0.119 4.520 4.640 -0.001 0.000 0.212 116 D C 1.882 178.182 176.300 -0.000 0.000 0.972 116 D CA 1.992 56.002 54.000 0.018 0.000 0.887 116 D CB 0.055 40.857 40.800 0.003 0.000 0.915 116 D HN 0.586 nan 8.370 nan 0.000 0.497 117 S N -0.464 115.252 115.700 0.027 0.000 2.503 117 S HA -0.029 4.440 4.470 -0.001 0.000 0.217 117 S C 0.798 175.426 174.600 0.047 0.000 0.999 117 S CA -0.286 57.927 58.200 0.022 0.000 0.914 117 S CB 0.205 63.431 63.200 0.044 0.000 0.782 117 S HN 0.323 nan 8.310 nan 0.000 0.520 118 Q N 0.849 120.703 119.800 0.090 0.000 2.374 118 Q HA 0.607 4.947 4.340 -0.001 0.000 0.250 118 Q C -1.017 175.076 176.000 0.155 0.000 0.918 118 Q CA -0.964 54.920 55.803 0.135 0.000 0.778 118 Q CB 1.583 30.440 28.738 0.197 0.000 1.328 118 Q HN 0.553 nan 8.270 nan 0.000 0.445 122 I N 0.517 121.021 120.570 -0.110 0.000 2.412 122 I HA 0.389 4.559 4.170 -0.001 0.000 0.296 122 I C 0.041 176.014 176.117 -0.240 0.000 0.987 122 I CA -0.304 60.762 61.300 -0.391 0.000 1.180 122 I CB 1.654 39.113 38.000 -0.902 0.000 1.340 122 I HN 0.364 nan 8.210 nan 0.000 0.455 123 S N 7.364 122.913 115.700 -0.251 0.000 2.531 123 S HA 0.341 4.811 4.470 -0.001 0.000 0.279 123 S C -0.070 174.524 174.600 -0.011 0.000 1.305 123 S CA -0.511 57.613 58.200 -0.126 0.000 1.058 123 S CB 0.433 63.525 63.200 -0.180 0.000 0.899 123 S HN 0.407 nan 8.310 nan 0.000 0.493 124 L N 4.948 126.207 121.223 0.060 0.000 2.452 124 L HA 0.308 4.648 4.340 -0.001 0.000 0.267 124 L C -1.748 175.231 176.870 0.183 0.000 1.188 124 L CA -1.888 53.011 54.840 0.100 0.000 0.821 124 L CB -0.071 42.032 42.059 0.074 0.000 1.102 124 L HN 0.379 nan 8.230 nan 0.000 0.470 125 P HA 0.038 nan 4.420 nan 0.000 0.272 125 P C -0.647 176.666 177.300 0.022 0.000 1.223 125 P CA -0.276 62.846 63.100 0.036 0.000 0.784 125 P CB 1.138 32.859 31.700 0.035 0.000 0.923 126 S N 0.466 116.143 115.700 -0.038 0.000 2.713 126 S HA 0.224 4.694 4.470 -0.001 0.000 0.283 126 S C 1.080 175.674 174.600 -0.011 0.000 1.161 126 S CA -0.678 57.514 58.200 -0.012 0.000 0.999 126 S CB 0.540 63.724 63.200 -0.026 0.000 1.039 126 S HN 0.283 nan 8.310 nan 0.000 0.548 127 K N 1.227 121.626 120.400 -0.002 0.000 2.418 127 K HA 0.071 4.390 4.320 -0.001 0.000 0.195 127 K C 1.546 178.136 176.600 -0.016 0.000 1.035 127 K CA 0.717 57.003 56.287 -0.003 0.000 1.003 127 K CB -0.169 32.333 32.500 0.004 0.000 0.793 127 K HN 0.723 nan 8.250 nan 0.000 0.494 128 G N 0.336 109.121 108.800 -0.024 0.000 3.042 128 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.212 128 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.212 128 G C 0.570 175.438 174.900 -0.054 0.000 1.166 128 G CA 0.017 45.097 45.100 -0.033 0.000 0.767 128 G HN 0.093 nan 8.290 nan 0.000 0.546 129 D N -0.085 120.277 120.400 -0.063 0.000 2.388 129 D HA 0.154 4.794 4.640 -0.001 0.000 0.221 129 D C 1.903 178.151 176.300 -0.086 0.000 1.133 129 D CA -0.205 53.737 54.000 -0.097 0.000 0.831 129 D CB 0.313 41.034 40.800 -0.132 0.000 0.962 129 D HN 0.174 nan 8.370 nan 0.000 0.502 130 R N 0.957 121.423 120.500 -0.056 0.000 2.307 130 R HA 0.021 4.361 4.340 -0.001 0.000 0.199 130 R C 0.545 176.805 176.300 -0.067 0.000 1.000 130 R CA 0.242 56.319 56.100 -0.038 0.000 1.023 130 R CB 0.136 30.425 30.300 -0.019 0.000 0.908 130 R HN 0.104 nan 8.270 nan 0.000 0.473 131 N N 1.182 119.826 118.700 -0.094 0.000 3.091 131 N HA 0.077 4.816 4.740 -0.001 0.000 0.255 131 N C -0.936 174.481 175.510 -0.155 0.000 1.204 131 N CA 0.015 53.005 53.050 -0.101 0.000 0.990 131 N CB 0.593 39.033 38.487 -0.079 0.000 1.260 131 N HN -0.024 nan 8.380 nan 0.000 0.502 132 I N 2.033 122.378 120.570 -0.374 0.000 2.560 132 I HA 0.165 4.334 4.170 -0.001 0.000 0.283 132 I C -1.108 174.836 176.117 -0.288 0.000 1.115 132 I CA -0.613 60.524 61.300 -0.273 0.000 1.066 132 I CB 0.780 38.695 38.000 -0.141 0.000 1.221 132 I HN 0.111 nan 8.210 nan 0.000 0.450 133 Y N 4.265 124.541 120.300 -0.041 0.000 2.531 133 Y HA 0.162 4.711 4.550 -0.000 0.000 0.347 133 Y C 1.794 177.673 175.900 -0.036 0.000 1.024 133 Y CA -0.123 57.958 58.100 -0.032 0.000 1.306 133 Y CB 0.740 39.183 38.460 -0.027 0.000 1.149 133 Y HN 0.592 nan 8.280 nan 0.000 0.527 134 T N -2.676 111.957 114.554 0.131 0.000 3.129 134 T HA 0.156 4.506 4.350 -0.001 0.000 0.267 134 T C 0.018 174.766 174.700 0.079 0.000 1.018 134 T CA -0.177 61.960 62.100 0.062 0.000 0.903 134 T CB -0.015 68.871 68.868 0.031 0.000 1.067 134 T HN 0.417 nan 8.240 nan 0.000 0.549 135 D N 0.967 121.450 120.400 0.138 0.000 2.849 135 D HA 0.323 4.963 4.640 -0.001 0.000 0.314 135 D C -1.019 175.470 176.300 0.315 0.000 1.210 135 D CA -0.403 53.721 54.000 0.208 0.000 0.756 135 D CB -0.147 40.783 40.800 0.216 0.000 1.222 135 D HN 0.325 nan 8.370 nan 0.000 0.521 136 c N 1.216 119.894 118.600 0.130 0.000 2.376 136 c HA 0.707 5.276 4.570 -0.001 0.000 0.335 136 c C -0.569 173.535 174.090 0.024 0.000 1.229 136 c CA -0.620 55.806 56.329 0.162 0.000 1.867 136 c CB 0.044 42.530 42.510 -0.040 0.000 2.319 136 c HN 0.459 nan 8.230 nan 0.000 0.515 137 W N 1.215 122.567 121.300 0.087 0.000 2.883 137 W HA 0.631 5.290 4.660 -0.001 0.000 0.335 137 W C -0.494 175.888 176.519 -0.229 0.000 1.083 137 W CA -0.599 56.717 57.345 -0.047 0.000 1.233 137 W CB 1.225 30.668 29.460 -0.028 0.000 1.412 137 W HN 0.447 nan 8.180 nan 0.000 0.490 138 V N 3.905 123.803 119.914 -0.026 0.000 2.483 138 V HA 0.848 4.968 4.120 -0.001 0.000 0.295 138 V C -0.292 175.691 176.094 -0.186 0.000 1.035 138 V CA -0.235 62.017 62.300 -0.080 0.000 0.896 138 V CB 1.419 33.261 31.823 0.031 0.000 0.986 138 V HN 0.621 nan 8.190 nan 0.000 0.447 139 T N 2.569 116.954 114.554 -0.281 0.000 2.901 139 T HA 0.990 5.339 4.350 -0.001 0.000 0.293 139 T C -0.180 174.333 174.700 -0.311 0.000 1.084 139 T CA -0.259 61.586 62.100 -0.425 0.000 1.008 139 T CB 1.757 70.118 68.868 -0.846 0.000 1.170 139 T HN 1.779 nan 8.240 nan 0.000 0.509 140 G N -0.624 107.917 108.800 -0.432 0.000 2.336 140 G HA2 0.309 4.268 3.960 -0.001 0.000 0.300 140 G HA3 0.309 4.268 3.960 -0.001 0.000 0.300 140 G C -1.173 173.445 174.900 -0.468 0.000 1.375 140 G CA -0.826 44.043 45.100 -0.384 0.000 0.885 140 G HN 0.691 nan 8.290 nan 0.000 0.599 141 W N 1.280 122.526 121.300 -0.089 0.000 3.223 141 W HA 0.365 5.025 4.660 -0.000 0.000 0.389 141 W C 1.314 177.786 176.519 -0.079 0.000 1.118 141 W CA -0.061 57.188 57.345 -0.160 0.000 1.902 141 W CB 0.514 29.728 29.460 -0.410 0.000 1.094 141 W HN 0.884 nan 8.180 nan 0.000 0.666 142 G N 0.589 109.486 108.800 0.161 0.000 2.443 142 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.286 142 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.286 142 G C -0.675 174.420 174.900 0.325 0.000 1.393 142 G CA -0.129 45.093 45.100 0.202 0.000 1.080 142 G HN -0.077 nan 8.290 nan 0.000 0.566 143 Y N -1.156 119.184 120.300 0.067 0.000 2.326 143 Y HA 0.329 4.878 4.550 -0.001 0.000 0.333 143 Y C 1.731 177.652 175.900 0.034 0.000 1.240 143 Y CA -0.672 57.458 58.100 0.050 0.000 1.365 143 Y CB 1.394 39.883 38.460 0.049 0.000 1.289 143 Y HN 0.457 nan 8.280 nan 0.000 0.548 144 R N 0.329 120.911 120.500 0.137 0.000 2.175 144 R HA 0.123 4.462 4.340 -0.001 0.000 0.202 144 R C -0.141 176.199 176.300 0.066 0.000 1.018 144 R CA 0.643 56.786 56.100 0.072 0.000 1.029 144 R CB 0.377 30.691 30.300 0.023 0.000 0.959 144 R HN 0.649 nan 8.270 nan 0.000 0.480 145 K N -1.203 119.230 120.400 0.056 0.000 2.372 145 K HA 0.222 4.541 4.320 -0.001 0.000 0.251 145 K C -0.188 176.487 176.600 0.125 0.000 1.055 145 K CA -0.905 55.416 56.287 0.056 0.000 0.879 145 K CB 0.472 32.975 32.500 0.006 0.000 1.384 145 K HN -0.236 nan 8.250 nan 0.000 0.465 146 L N 0.602 121.891 121.223 0.110 0.000 2.610 146 L HA 0.147 4.486 4.340 -0.001 0.000 0.232 146 L C 0.414 177.379 176.870 0.158 0.000 1.149 146 L CA 1.159 56.096 54.840 0.161 0.000 0.872 146 L CB -1.000 41.120 42.059 0.102 0.000 0.992 146 L HN 0.648 nan 8.230 nan 0.000 0.447 147 R N -0.680 119.850 120.500 0.050 0.000 2.617 147 R HA 0.173 4.512 4.340 -0.001 0.000 0.432 147 R C -0.687 175.499 176.300 -0.190 0.000 1.018 147 R CA -0.165 55.923 56.100 -0.021 0.000 1.077 147 R CB 0.610 30.908 30.300 -0.003 0.000 1.394 147 R HN 0.138 nan 8.270 nan 0.000 0.608 148 D N 0.623 120.738 120.400 -0.476 0.000 2.616 148 D HA 0.329 4.968 4.640 -0.001 0.000 0.260 148 D C -0.290 175.323 176.300 -1.145 0.000 1.158 148 D CA -0.289 53.345 54.000 -0.611 0.000 1.085 148 D CB 1.197 41.758 40.800 -0.397 0.000 1.222 148 D HN -0.005 nan 8.370 nan 0.000 0.626 152 Q N 3.207 123.094 119.800 0.146 0.000 2.392 152 Q HA 0.126 4.466 4.340 -0.001 0.000 0.262 152 Q C 0.998 177.125 176.000 0.213 0.000 1.003 152 Q CA 0.245 56.133 55.803 0.141 0.000 0.888 152 Q CB 1.136 29.951 28.738 0.128 0.000 1.260 152 Q HN 0.638 nan 8.270 nan 0.000 0.435 153 N N 0.784 119.575 118.700 0.152 0.000 2.173 153 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 153 N C -0.412 175.269 175.510 0.285 0.000 1.025 153 N CA 0.956 54.096 53.050 0.150 0.000 0.852 153 N CB 0.428 38.960 38.487 0.075 0.000 0.998 153 N HN 0.399 nan 8.380 nan 0.000 0.427 154 T N 1.690 116.374 114.554 0.216 0.000 2.771 154 T HA 0.257 4.606 4.350 -0.001 0.000 0.291 154 T C -0.335 174.393 174.700 0.046 0.000 0.954 154 T CA -0.672 61.537 62.100 0.183 0.000 1.045 154 T CB 1.096 70.015 68.868 0.085 0.000 0.917 154 T HN 0.142 nan 8.240 nan 0.000 0.484 155 L N 4.721 125.895 121.223 -0.082 0.000 2.628 155 L HA 0.038 4.377 4.340 -0.001 0.000 0.274 155 L C 0.260 176.930 176.870 -0.333 0.000 1.209 155 L CA 0.753 55.195 54.840 -0.665 0.000 0.930 155 L CB 0.039 41.734 42.059 -0.606 0.000 1.183 155 L HN 0.518 nan 8.230 nan 0.000 0.492 156 Q N 5.288 124.875 119.800 -0.355 0.000 2.205 156 Q HA 0.497 4.836 4.340 -0.001 0.000 0.249 156 Q C -0.651 175.254 176.000 -0.158 0.000 0.948 156 Q CA -0.515 55.195 55.803 -0.156 0.000 0.895 156 Q CB 1.845 30.526 28.738 -0.095 0.000 1.249 156 Q HN 0.703 nan 8.270 nan 0.000 0.458 157 K N -1.277 119.121 120.400 -0.004 0.000 2.477 157 K HA 0.912 5.232 4.320 -0.001 0.000 0.255 157 K C -1.604 175.128 176.600 0.220 0.000 0.952 157 K CA -1.067 55.263 56.287 0.073 0.000 0.826 157 K CB 2.139 34.800 32.500 0.269 0.000 1.331 157 K HN 0.490 nan 8.250 nan 0.000 0.437 158 A N 1.733 124.706 122.820 0.256 0.000 2.513 158 A HA 0.399 4.719 4.320 -0.001 0.000 0.296 158 A C -1.674 175.816 177.584 -0.156 0.000 1.052 158 A CA -0.877 51.224 52.037 0.107 0.000 0.714 158 A CB 1.691 20.721 19.000 0.049 0.000 1.279 158 A HN 0.741 nan 8.150 nan 0.000 0.397 159 K N 2.551 122.571 120.400 -0.634 0.000 2.276 159 K HA 0.685 5.005 4.320 -0.001 0.000 0.285 159 K C -1.208 175.140 176.600 -0.420 0.000 1.062 159 K CA -0.132 55.481 56.287 -1.123 0.000 0.918 159 K CB 0.330 31.908 32.500 -1.537 0.000 1.055 159 K HN 0.616 nan 8.250 nan 0.000 0.477 160 I N 6.762 127.095 120.570 -0.396 0.000 2.569 160 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 160 I C -2.241 173.645 176.117 -0.386 0.000 1.088 160 I CA -2.544 58.535 61.300 -0.369 0.000 1.047 160 I CB 2.207 40.069 38.000 -0.228 0.000 1.237 160 I HN 0.586 nan 8.210 nan 0.000 0.421 161 P HA 0.251 nan 4.420 nan 0.000 0.275 161 P C -0.611 176.546 177.300 -0.239 0.000 1.227 161 P CA -0.252 62.658 63.100 -0.317 0.000 0.781 161 P CB 1.144 32.637 31.700 -0.345 0.000 0.906 162 L N 2.565 123.704 121.223 -0.139 0.000 2.464 162 L HA 0.321 4.661 4.340 -0.001 0.000 0.264 162 L C 0.822 177.644 176.870 -0.081 0.000 1.199 162 L CA -0.447 54.336 54.840 -0.096 0.000 0.818 162 L CB 0.638 42.680 42.059 -0.028 0.000 1.102 162 L HN 0.273 nan 8.230 nan 0.000 0.473 163 V N -2.099 117.783 119.914 -0.054 0.000 2.876 163 V HA 0.544 4.663 4.120 -0.001 0.000 0.312 163 V C 0.080 176.165 176.094 -0.014 0.000 1.085 163 V CA -0.814 61.464 62.300 -0.037 0.000 0.945 163 V CB 1.470 33.275 31.823 -0.031 0.000 1.017 163 V HN 0.851 nan 8.190 nan 0.000 0.428 164 T N 0.162 114.711 114.554 -0.008 0.000 2.855 164 T HA 0.134 4.484 4.350 -0.001 0.000 0.314 164 T C 0.928 175.636 174.700 0.014 0.000 1.077 164 T CA 0.808 62.909 62.100 0.002 0.000 1.095 164 T CB -0.033 68.835 68.868 0.000 0.000 0.987 164 T HN 0.800 nan 8.240 nan 0.000 0.546 165 N N 0.400 119.113 118.700 0.021 0.000 2.223 165 N HA -0.146 4.593 4.740 -0.001 0.000 0.185 165 N C 1.943 177.477 175.510 0.041 0.000 1.016 165 N CA 1.147 54.217 53.050 0.033 0.000 0.863 165 N CB -0.064 38.448 38.487 0.042 0.000 0.983 165 N HN 0.871 nan 8.380 nan 0.000 0.429 166 E N 1.350 121.569 120.200 0.032 0.000 2.110 166 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 166 E C 1.797 178.418 176.600 0.035 0.000 0.988 166 E CA 1.068 57.487 56.400 0.033 0.000 0.804 166 E CB 0.109 29.822 29.700 0.021 0.000 0.745 166 E HN 0.212 nan 8.360 nan 0.000 0.458 167 E N 0.247 120.463 120.200 0.027 0.000 2.072 167 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 167 E C 1.960 178.586 176.600 0.043 0.000 0.985 167 E CA 1.369 57.784 56.400 0.024 0.000 0.801 167 E CB -0.782 28.924 29.700 0.010 0.000 0.750 167 E HN 0.340 nan 8.360 nan 0.000 0.452 168 c N 0.393 119.028 118.600 0.058 0.000 2.429 168 c HA -0.077 4.493 4.570 -0.001 0.000 0.277 168 c C 2.680 176.874 174.090 0.173 0.000 1.262 168 c CA 1.410 57.804 56.329 0.109 0.000 1.733 168 c CB -1.012 41.541 42.510 0.072 0.000 2.010 168 c HN 0.588 nan 8.230 nan 0.000 0.483 169 Q N 0.975 120.852 119.800 0.128 0.000 2.170 169 Q HA -0.148 4.192 4.340 -0.001 0.000 0.203 169 Q C 2.112 178.192 176.000 0.132 0.000 0.976 169 Q CA 1.802 57.694 55.803 0.149 0.000 0.858 169 Q CB -0.343 28.458 28.738 0.105 0.000 0.907 169 Q HN 0.633 nan 8.270 nan 0.000 0.433 170 K N -0.741 119.709 120.400 0.082 0.000 2.211 170 K HA -0.031 4.288 4.320 -0.001 0.000 0.203 170 K C 1.572 178.182 176.600 0.016 0.000 1.050 170 K CA 0.824 57.139 56.287 0.046 0.000 0.945 170 K CB 0.203 32.718 32.500 0.025 0.000 0.732 170 K HN 0.090 nan 8.250 nan 0.000 0.451 171 R N -0.496 120.003 120.500 -0.001 0.000 2.297 171 R HA 0.104 4.444 4.340 -0.001 0.000 0.197 171 R C -0.007 176.064 176.300 -0.381 0.000 0.943 171 R CA 0.458 56.455 56.100 -0.170 0.000 1.038 171 R CB 0.018 30.197 30.300 -0.202 0.000 0.957 171 R HN 0.152 nan 8.270 nan 0.000 0.484 172 Y N -0.979 119.362 120.300 0.069 0.000 2.499 172 Y HA 0.376 4.926 4.550 -0.001 0.000 0.347 172 Y C 1.446 177.465 175.900 0.199 0.000 0.987 172 Y CA -0.269 57.920 58.100 0.148 0.000 1.044 172 Y CB 2.000 40.550 38.460 0.149 0.000 1.245 172 Y HN 0.183 nan 8.280 nan 0.000 0.461 173 G N 0.780 109.634 108.800 0.090 0.000 2.355 173 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.264 173 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.264 173 G C -0.069 174.763 174.900 -0.114 0.000 1.002 173 G CA 1.385 46.474 45.100 -0.017 0.000 0.655 173 G HN 0.754 nan 8.290 nan 0.000 0.567 174 H N -1.271 117.877 119.070 0.131 0.000 2.616 174 H HA 0.654 5.210 4.556 -0.001 0.000 0.353 174 H C -0.086 175.315 175.328 0.121 0.000 1.170 174 H CA -0.644 55.485 56.048 0.135 0.000 1.212 174 H CB 1.529 31.458 29.762 0.279 0.000 1.653 174 H HN 0.052 nan 8.280 nan 0.000 0.537 175 K N 2.790 123.326 120.400 0.226 0.000 2.347 175 K HA 0.232 4.552 4.320 -0.001 0.000 0.262 175 K C -1.366 175.330 176.600 0.160 0.000 1.052 175 K CA -0.440 55.937 56.287 0.149 0.000 0.946 175 K CB -0.022 32.527 32.500 0.082 0.000 1.220 175 K HN 0.436 nan 8.250 nan 0.000 0.450 176 I N 5.249 125.911 120.570 0.153 0.000 2.294 176 I HA 0.082 4.251 4.170 -0.001 0.000 0.295 176 I C 0.786 176.947 176.117 0.074 0.000 1.098 176 I CA -0.157 61.209 61.300 0.110 0.000 1.277 176 I CB -0.160 37.894 38.000 0.089 0.000 1.434 176 I HN 0.688 nan 8.210 nan 0.000 0.498 177 T N 2.870 117.447 114.554 0.038 0.000 2.847 177 T HA 0.200 4.550 4.350 -0.001 0.000 0.279 177 T C 1.543 176.230 174.700 -0.022 0.000 0.984 177 T CA -0.378 61.723 62.100 0.002 0.000 0.988 177 T CB 0.905 69.712 68.868 -0.102 0.000 1.040 177 T HN 0.667 nan 8.240 nan 0.000 0.528 178 H N -0.019 119.032 119.070 -0.031 0.000 2.559 178 H HA 0.158 4.714 4.556 -0.001 0.000 0.273 178 H C 0.865 176.154 175.328 -0.065 0.000 1.000 178 H CA 0.454 56.478 56.048 -0.039 0.000 1.195 178 H CB -0.149 29.588 29.762 -0.041 0.000 1.368 178 H HN 0.642 nan 8.280 nan 0.000 0.592 179 K N 0.412 120.531 120.400 -0.469 0.000 2.417 179 K HA 0.247 4.567 4.320 -0.001 0.000 0.196 179 K C 0.154 176.686 176.600 -0.115 0.000 1.023 179 K CA 0.017 56.079 56.287 -0.375 0.000 1.122 179 K CB 0.510 32.656 32.500 -0.590 0.000 0.850 179 K HN 0.271 nan 8.250 nan 0.000 0.521 180 M N 0.512 120.070 119.600 -0.069 0.000 2.761 180 M HA 0.513 4.993 4.480 -0.001 0.000 0.305 180 M C -0.955 175.352 176.300 0.013 0.000 1.235 180 M CA -0.931 54.367 55.300 -0.003 0.000 0.850 180 M CB 2.428 35.026 32.600 -0.003 0.000 1.744 180 M HN -0.085 nan 8.290 nan 0.000 0.480 181 I N 0.076 120.665 120.570 0.032 0.000 2.775 181 I HA 0.523 4.693 4.170 -0.001 0.000 0.295 181 I C -1.718 174.435 176.117 0.059 0.000 1.287 181 I CA -0.419 60.902 61.300 0.034 0.000 1.029 181 I CB 1.609 39.629 38.000 0.033 0.000 1.282 181 I HN 0.785 nan 8.210 nan 0.000 0.426 182 c N 5.322 123.938 118.600 0.026 0.000 2.562 182 c HA 1.018 5.588 4.570 -0.001 0.000 0.332 182 c C -0.004 174.096 174.090 0.016 0.000 1.201 182 c CA -0.410 55.947 56.329 0.047 0.000 1.803 182 c CB 1.072 43.574 42.510 -0.014 0.000 2.328 182 c HN 0.850 nan 8.230 nan 0.000 0.500 183 A N 0.739 123.592 122.820 0.055 0.000 2.517 183 A HA 0.743 5.063 4.320 -0.001 0.000 0.297 183 A C -1.851 175.715 177.584 -0.030 0.000 1.050 183 A CA -0.367 51.638 52.037 -0.054 0.000 0.694 183 A CB 0.632 19.526 19.000 -0.176 0.000 1.277 183 A HN 0.754 nan 8.150 nan 0.000 0.400 184 Y N 1.034 121.321 120.300 -0.021 0.000 2.342 184 Y HA 0.465 5.014 4.550 -0.001 0.000 0.334 184 Y C 1.676 177.563 175.900 -0.021 0.000 1.067 184 Y CA -0.234 57.851 58.100 -0.025 0.000 1.128 184 Y CB 1.689 40.132 38.460 -0.030 0.000 1.200 184 Y HN 0.935 nan 8.280 nan 0.000 0.464 185 R N 1.654 122.228 120.500 0.124 0.000 2.117 185 R HA -0.180 4.160 4.340 -0.001 0.000 0.243 185 R C 1.478 177.814 176.300 0.059 0.000 1.143 185 R CA 2.134 58.271 56.100 0.061 0.000 0.968 185 R CB 0.112 30.439 30.300 0.045 0.000 0.863 185 R HN 0.840 nan 8.270 nan 0.000 0.444 186 E N -0.066 120.183 120.200 0.082 0.000 2.489 186 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 186 E C 0.432 177.055 176.600 0.038 0.000 1.057 186 E CA 0.666 57.089 56.400 0.039 0.000 0.866 186 E CB 0.108 29.815 29.700 0.011 0.000 0.916 186 E HN 0.380 nan 8.360 nan 0.000 0.500 187 G N 2.150 111.003 108.800 0.089 0.000 2.854 187 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.686 187 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.686 187 G C -0.704 174.222 174.900 0.044 0.000 1.202 187 G CA -0.044 45.105 45.100 0.081 0.000 0.878 187 G HN 0.253 nan 8.290 nan 0.000 0.583 188 K N 0.454 120.900 120.400 0.078 0.000 7.008 188 K HA -0.039 4.280 4.320 -0.001 0.000 0.643 188 K C -0.195 176.488 176.600 0.137 0.000 2.544 188 K CA 1.801 58.157 56.287 0.115 0.000 1.902 188 K CB -0.064 32.547 32.500 0.185 0.000 1.909 188 K HN 1.224 nan 8.250 nan 0.000 0.285 189 D N -0.652 119.803 120.400 0.092 0.000 2.808 189 D HA 0.525 5.164 4.640 -0.001 0.000 0.294 189 D C -1.600 174.741 176.300 0.068 0.000 1.278 189 D CA 0.238 54.288 54.000 0.084 0.000 0.756 189 D CB 0.961 41.801 40.800 0.066 0.000 1.271 189 D HN 0.505 nan 8.370 nan 0.000 0.425 190 A N -0.081 122.775 122.820 0.060 0.000 2.272 190 A HA 0.750 5.069 4.320 -0.001 0.000 0.275 190 A C 0.002 177.599 177.584 0.021 0.000 1.096 190 A CA -0.090 51.970 52.037 0.039 0.000 0.822 190 A CB 0.729 19.737 19.000 0.015 0.000 1.088 190 A HN 0.695 nan 8.150 nan 0.000 0.495 191 c N -0.686 117.933 118.600 0.030 0.000 3.316 191 c HA 0.556 5.126 4.570 -0.001 0.000 0.360 191 c C -1.180 172.892 174.090 -0.030 0.000 1.560 191 c CA -1.005 55.342 56.329 0.030 0.000 1.229 191 c CB 1.169 43.745 42.510 0.110 0.000 1.823 191 c HN 0.872 nan 8.230 nan 0.000 0.440 192 K N 1.442 121.746 120.400 -0.159 0.000 2.473 192 K HA 0.357 4.676 4.320 -0.001 0.000 0.277 192 K C 0.966 177.355 176.600 -0.352 0.000 1.052 192 K CA 1.081 57.138 56.287 -0.383 0.000 1.114 192 K CB -0.782 31.239 32.500 -0.799 0.000 0.869 192 K HN 1.502 nan 8.250 nan 0.000 0.481 193 G N 2.876 111.620 108.800 -0.094 0.000 2.238 193 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 193 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 193 G C 0.492 175.555 174.900 0.273 0.000 0.996 193 G CA 0.063 45.243 45.100 0.134 0.000 0.632 193 G HN 0.557 nan 8.290 nan 0.000 0.503 194 D N 1.085 121.574 120.400 0.148 0.000 2.333 194 D HA 0.188 4.827 4.640 -0.001 0.000 0.208 194 D C 1.355 177.736 176.300 0.136 0.000 0.984 194 D CA 0.677 54.764 54.000 0.146 0.000 0.873 194 D CB 0.130 40.975 40.800 0.076 0.000 0.935 194 D HN 0.342 nan 8.370 nan 0.000 0.521 195 S N -0.416 115.357 115.700 0.121 0.000 2.599 195 S HA 0.222 4.691 4.470 -0.001 0.000 0.303 195 S C 1.587 176.233 174.600 0.077 0.000 1.267 195 S CA 0.959 59.237 58.200 0.130 0.000 1.055 195 S CB 0.752 64.081 63.200 0.216 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.170 111.005 108.800 0.058 0.000 2.253 196 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.251 196 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.251 196 G C 0.593 175.558 174.900 0.108 0.000 0.998 196 G CA 0.336 45.461 45.100 0.042 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N -0.467 108.412 108.800 0.131 0.000 2.418 197 G HA2 0.599 4.559 3.960 -0.001 0.000 0.276 197 G HA3 0.599 4.559 3.960 -0.001 0.000 0.276 197 G C 0.304 175.289 174.900 0.143 0.000 1.442 197 G CA 1.283 46.465 45.100 0.137 0.000 1.066 197 G HN 1.561 nan 8.290 nan 0.000 0.553 202 V N 1.696 121.489 119.914 -0.201 0.000 3.202 202 V HA -0.256 3.864 4.120 -0.001 0.000 0.258 202 V C 0.074 175.969 176.094 -0.332 0.000 1.750 202 V CA 1.361 63.536 62.300 -0.209 0.000 1.639 202 V CB -0.048 31.697 31.823 -0.129 0.000 0.838 202 V HN 0.580 nan 8.190 nan 0.000 0.434 203 W N 4.652 125.797 121.300 -0.257 0.000 2.315 203 W HA 0.609 5.269 4.660 0.001 0.000 0.316 203 W C 0.428 176.605 176.519 -0.571 0.000 1.211 203 W CA -0.079 57.085 57.345 -0.301 0.000 1.201 203 W CB 0.642 29.886 29.460 -0.360 0.000 1.184 203 W HN 0.657 nan 8.180 nan 0.000 0.544 210 V N 1.705 121.573 119.914 -0.078 0.000 2.407 210 V HA 0.413 4.532 4.120 -0.001 0.000 0.245 210 V C 1.294 177.366 176.094 -0.036 0.000 1.041 210 V CA 1.688 63.929 62.300 -0.098 0.000 1.040 210 V CB -0.231 31.430 31.823 -0.270 0.000 0.671 210 V HN 0.789 nan 8.190 nan 0.000 0.455 211 G N -1.223 107.547 108.800 -0.049 0.000 2.694 211 G HA2 0.696 4.656 3.960 -0.001 0.000 0.290 211 G HA3 0.696 4.656 3.960 -0.001 0.000 0.290 211 G C -1.584 173.383 174.900 0.111 0.000 1.386 211 G CA -0.645 44.472 45.100 0.028 0.000 0.872 211 G HN 0.067 nan 8.290 nan 0.000 0.475 212 I N 1.010 121.699 120.570 0.199 0.000 2.418 212 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 212 I C 0.217 176.488 176.117 0.257 0.000 1.008 212 I CA -0.611 60.802 61.300 0.189 0.000 1.104 212 I CB 2.153 40.207 38.000 0.091 0.000 1.264 212 I HN 0.301 nan 8.210 nan 0.000 0.438 213 T N 3.840 118.554 114.554 0.267 0.000 2.866 213 T HA -0.023 4.326 4.350 -0.001 0.000 0.293 213 T C 0.810 175.494 174.700 -0.027 0.000 1.005 213 T CA 0.491 62.598 62.100 0.011 0.000 1.162 213 T CB 0.801 69.710 68.868 0.069 0.000 0.968 213 T HN 0.789 nan 8.240 nan 0.000 0.530 214 S N 3.058 118.645 115.700 -0.188 0.000 3.429 214 S HA 0.411 4.880 4.470 -0.001 0.000 0.237 214 S C -0.685 173.944 174.600 0.048 0.000 1.037 214 S CA -0.397 57.830 58.200 0.046 0.000 0.806 214 S CB 0.481 63.752 63.200 0.119 0.000 0.882 214 S HN 0.872 nan 8.310 nan 0.000 0.556 215 W N 0.021 121.132 121.300 -0.315 0.000 2.895 215 W HA 0.621 5.281 4.660 -0.000 0.000 0.377 215 W C -0.643 175.703 176.519 -0.289 0.000 1.191 215 W CA -0.457 56.711 57.345 -0.294 0.000 1.179 215 W CB 0.308 29.590 29.460 -0.296 0.000 1.469 215 W HN 0.652 nan 8.180 nan 0.000 0.577 216 G N 0.557 109.349 108.800 -0.013 0.000 2.377 216 G HA2 0.334 4.294 3.960 -0.001 0.000 0.297 216 G HA3 0.334 4.294 3.960 -0.001 0.000 0.297 216 G C -2.112 172.909 174.900 0.202 0.000 1.547 216 G CA -0.975 44.054 45.100 -0.118 0.000 0.833 216 G HN 0.513 nan 8.290 nan 0.000 0.583 217 E N 0.643 121.026 120.200 0.306 0.000 2.003 217 E HA 0.517 4.866 4.350 -0.001 0.000 0.279 217 E C 1.126 177.796 176.600 0.118 0.000 1.132 217 E CA 1.597 58.137 56.400 0.233 0.000 0.888 217 E CB -0.015 29.807 29.700 0.203 0.000 1.056 217 E HN 2.005 nan 8.360 nan 0.000 0.399 218 G N 3.101 111.961 108.800 0.099 0.000 2.539 218 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 218 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 218 G C -0.584 174.351 174.900 0.058 0.000 1.233 218 G CA -0.245 44.898 45.100 0.071 0.000 0.936 218 G HN 0.787 nan 8.290 nan 0.000 0.571 219 c N -0.183 118.449 118.600 0.054 0.000 2.551 219 c HA 0.817 5.387 4.570 -0.001 0.000 0.332 219 c C 1.129 175.247 174.090 0.046 0.000 1.139 219 c CA 0.900 57.258 56.329 0.050 0.000 1.328 219 c CB 0.463 43.014 42.510 0.068 0.000 1.903 219 c HN 2.686 nan 8.230 nan 0.000 0.459 220 A N 2.547 125.393 122.820 0.044 0.000 2.816 220 A HA -0.228 4.091 4.320 -0.001 0.000 0.270 220 A C 0.423 178.028 177.584 0.036 0.000 1.413 220 A CA 1.265 53.331 52.037 0.048 0.000 0.866 220 A CB -1.909 17.119 19.000 0.047 0.000 1.032 220 A HN 0.906 nan 8.150 nan 0.000 0.642 221 Q N -0.158 119.657 119.800 0.026 0.000 2.394 221 Q HA 0.333 4.672 4.340 -0.001 0.000 0.248 221 Q C 0.861 176.864 176.000 0.005 0.000 0.992 221 Q CA -0.124 55.686 55.803 0.012 0.000 0.888 221 Q CB 0.573 29.313 28.738 0.003 0.000 1.257 221 Q HN 0.784 nan 8.270 nan 0.000 0.462 222 R N 0.933 121.432 120.500 -0.001 0.000 2.590 222 R HA -0.001 4.339 4.340 -0.001 0.000 0.274 222 R C -0.496 175.787 176.300 -0.027 0.000 1.061 222 R CA -0.024 56.075 56.100 -0.002 0.000 1.081 222 R CB 0.288 30.586 30.300 -0.003 0.000 0.984 222 R HN 0.739 nan 8.270 nan 0.000 0.448 223 E N 0.485 120.670 120.200 -0.025 0.000 2.586 223 E HA -0.202 4.148 4.350 -0.001 0.000 0.259 223 E C -0.765 175.756 176.600 -0.131 0.000 1.107 223 E CA 0.598 56.962 56.400 -0.060 0.000 0.754 223 E CB -0.515 29.149 29.700 -0.061 0.000 1.335 223 E HN 0.554 nan 8.360 nan 0.000 0.411 224 R N -0.498 119.940 120.500 -0.104 0.000 2.718 224 R HA 0.254 4.594 4.340 -0.001 0.000 0.266 224 R C -2.759 173.541 176.300 -0.000 0.000 1.776 224 R CA -1.840 54.163 56.100 -0.161 0.000 1.567 224 R CB 0.862 31.086 30.300 -0.126 0.000 1.336 224 R HN -0.011 nan 8.270 nan 0.000 0.619 225 P HA 0.028 nan 4.420 nan 0.000 0.267 225 P C 0.556 177.876 177.300 0.034 0.000 1.200 225 P CA 0.086 63.226 63.100 0.067 0.000 0.772 225 P CB 0.743 32.485 31.700 0.069 0.000 0.855 226 G N 1.259 110.051 108.800 -0.013 0.000 2.483 226 G HA2 0.399 4.359 3.960 -0.001 0.000 0.248 226 G HA3 0.399 4.359 3.960 -0.001 0.000 0.248 226 G C -0.687 173.993 174.900 -0.367 0.000 1.248 226 G CA -0.317 44.662 45.100 -0.201 0.000 0.838 226 G HN 0.354 nan 8.290 nan 0.000 0.566 227 V N 2.134 121.548 119.914 -0.834 0.000 2.435 227 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 227 V C -0.849 174.781 176.094 -0.773 0.000 1.030 227 V CA -0.568 61.211 62.300 -0.869 0.000 0.881 227 V CB 0.713 31.510 31.823 -1.710 0.000 0.983 227 V HN 0.618 nan 8.190 nan 0.000 0.445 228 Y N 0.736 120.883 120.300 -0.254 0.000 2.536 228 Y HA 0.496 5.046 4.550 -0.000 0.000 0.347 228 Y C 0.749 176.615 175.900 -0.057 0.000 1.000 228 Y CA -0.999 57.030 58.100 -0.118 0.000 1.051 228 Y CB 1.683 40.093 38.460 -0.083 0.000 1.259 228 Y HN 0.504 nan 8.280 nan 0.000 0.468 229 T N 1.865 116.499 114.554 0.135 0.000 2.870 229 T HA -0.001 4.349 4.350 -0.001 0.000 0.300 229 T C 0.150 174.929 174.700 0.132 0.000 0.989 229 T CA -0.278 61.876 62.100 0.089 0.000 1.139 229 T CB -0.095 68.768 68.868 -0.009 0.000 0.920 229 T HN 0.399 nan 8.240 nan 0.000 0.537 230 N N 3.701 122.490 118.700 0.148 0.000 2.605 230 N HA 0.074 4.813 4.740 -0.001 0.000 0.258 230 N C 1.229 176.860 175.510 0.202 0.000 1.156 230 N CA -0.318 52.806 53.050 0.123 0.000 1.008 230 N CB -0.103 38.417 38.487 0.055 0.000 1.354 230 N HN 0.341 nan 8.380 nan 0.000 0.509 231 V N 2.935 122.962 119.914 0.188 0.000 2.277 231 V HA -0.276 3.844 4.120 -0.001 0.000 0.253 231 V C 2.297 178.518 176.094 0.212 0.000 1.067 231 V CA 1.811 64.249 62.300 0.230 0.000 1.047 231 V CB -0.695 31.209 31.823 0.136 0.000 0.649 231 V HN 0.548 nan 8.190 nan 0.000 0.447 232 V N -0.046 119.941 119.914 0.120 0.000 2.660 232 V HA -0.230 3.890 4.120 -0.001 0.000 0.257 232 V C 2.359 178.478 176.094 0.041 0.000 1.088 232 V CA 2.045 64.393 62.300 0.080 0.000 1.106 232 V CB -0.460 31.396 31.823 0.055 0.000 0.686 232 V HN 0.607 nan 8.190 nan 0.000 0.481 233 E N -1.078 119.106 120.200 -0.027 0.000 2.511 233 E HA -0.034 4.316 4.350 -0.001 0.000 0.196 233 E C 0.685 177.024 176.600 -0.434 0.000 1.066 233 E CA 0.583 56.831 56.400 -0.253 0.000 0.871 233 E CB 0.070 29.498 29.700 -0.454 0.000 0.863 233 E HN 0.870 nan 8.360 nan 0.000 0.520 234 Y N -1.123 119.235 120.300 0.096 0.000 2.641 234 Y HA 0.021 4.571 4.550 -0.001 0.000 0.248 234 Y C 1.848 177.891 175.900 0.239 0.000 1.170 234 Y CA -0.236 57.981 58.100 0.196 0.000 1.201 234 Y CB 0.157 38.722 38.460 0.175 0.000 1.232 234 Y HN -0.106 nan 8.280 nan 0.000 0.537 235 V N -2.586 117.469 119.914 0.235 0.000 2.407 235 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 235 V C 1.648 177.827 176.094 0.142 0.000 1.055 235 V CA 2.229 64.629 62.300 0.166 0.000 1.049 235 V CB -0.126 31.756 31.823 0.098 0.000 0.662 235 V HN 0.173 nan 8.190 nan 0.000 0.455 236 D N -0.667 119.824 120.400 0.151 0.000 2.117 236 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 236 D C 1.651 178.043 176.300 0.154 0.000 0.982 236 D CA 1.725 55.797 54.000 0.120 0.000 0.828 236 D CB -0.362 40.506 40.800 0.114 0.000 0.967 236 D HN 0.744 nan 8.370 nan 0.000 0.464 237 W N 1.731 123.090 121.300 0.098 0.000 2.358 237 W HA -0.094 4.566 4.660 -0.001 0.000 0.303 237 W C 2.063 178.595 176.519 0.023 0.000 1.208 237 W CA 1.109 58.516 57.345 0.102 0.000 1.274 237 W CB -0.404 29.223 29.460 0.279 0.000 1.138 237 W HN -0.143 nan 8.180 nan 0.000 0.515 238 I N 0.297 120.940 120.570 0.121 0.000 2.226 238 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 238 I C 2.366 178.284 176.117 -0.331 0.000 1.100 238 I CA 1.258 62.454 61.300 -0.174 0.000 1.374 238 I CB -0.840 37.186 38.000 0.043 0.000 1.057 238 I HN 0.093 nan 8.210 nan 0.000 0.413 239 L N 1.004 122.119 121.223 -0.179 0.000 2.027 239 L HA -0.218 4.121 4.340 -0.001 0.000 0.206 239 L C 2.502 179.228 176.870 -0.240 0.000 1.074 239 L CA 1.941 56.671 54.840 -0.183 0.000 0.745 239 L CB -0.780 41.230 42.059 -0.083 0.000 0.898 239 L HN 0.260 nan 8.230 nan 0.000 0.433 240 E N -0.720 119.341 120.200 -0.232 0.000 2.085 240 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 240 E C 1.696 178.087 176.600 -0.350 0.000 0.994 240 E CA 1.167 57.425 56.400 -0.237 0.000 0.801 240 E CB 0.077 29.666 29.700 -0.185 0.000 0.743 240 E HN 0.359 nan 8.360 nan 0.000 0.453 241 K N -0.117 119.929 120.400 -0.589 0.000 2.305 241 K HA -0.020 4.300 4.320 -0.001 0.000 0.199 241 K C 2.137 178.371 176.600 -0.610 0.000 1.047 241 K CA 1.403 57.306 56.287 -0.640 0.000 0.976 241 K CB -0.037 31.831 32.500 -1.053 0.000 0.765 241 K HN 0.334 nan 8.250 nan 0.000 0.474 242 T N -1.406 112.715 114.554 -0.722 0.000 3.057 242 T HA 0.079 4.428 4.350 -0.001 0.000 0.254 242 T C 0.840 175.370 174.700 -0.285 0.000 1.094 242 T CA -0.045 61.513 62.100 -0.905 0.000 1.088 242 T CB 0.173 68.340 68.868 -1.167 0.000 0.934 242 T HN -0.014 nan 8.240 nan 0.000 0.497 243 Q N 1.629 121.311 119.800 -0.197 0.000 2.288 243 Q HA 0.595 4.935 4.340 -0.001 0.000 0.258 243 Q C 0.281 176.275 176.000 -0.009 0.000 0.957 243 Q CA -0.371 55.392 55.803 -0.066 0.000 0.919 243 Q CB 1.379 30.072 28.738 -0.075 0.000 1.185 243 Q HN 0.541 nan 8.270 nan 0.000 0.408 244 A N 0.000 122.847 122.820 0.046 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.069 52.037 0.053 0.000 0.836 244 A CB 0.000 19.037 19.000 0.061 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486