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 1zux_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -1.312 114.433 115.700 0.075 0.000 1.196 2 S HA 0.374 4.843 4.470 -0.002 0.000 0.254 2 S C 2.379 177.019 174.600 0.067 0.000 0.554 2 S CA 2.558 60.791 58.200 0.055 0.000 0.946 2 S CB -2.347 nan 63.200 nan 0.000 0.813 2 S HN 2.758 nan 8.310 nan 0.000 0.489 3 A N 0.852 123.726 122.820 0.090 0.000 1.878 3 A HA 0.624 4.943 4.320 -0.002 0.000 0.213 3 A C 0.974 178.595 177.584 0.061 0.000 1.192 3 A CA 1.318 53.409 52.037 0.089 0.000 0.619 3 A CB -0.147 18.931 19.000 0.130 0.000 0.837 3 A HN 0.953 nan 8.150 nan 0.000 0.446 4 I N 0.704 121.330 120.570 0.092 0.000 2.353 4 I HA 0.280 4.449 4.170 -0.002 0.000 0.293 4 I C -0.515 175.706 176.117 0.174 0.000 0.992 4 I CA -0.752 60.570 61.300 0.037 0.000 1.268 4 I CB 1.634 39.606 38.000 -0.048 0.000 1.387 4 I HN -0.017 nan 8.210 nan 0.000 0.478 5 K N 7.187 127.637 120.400 0.083 0.000 2.098 5 K HA 0.341 4.660 4.320 -0.002 0.000 0.261 5 K C -1.765 174.986 176.600 0.252 0.000 0.987 5 K CA -1.906 54.465 56.287 0.140 0.000 0.916 5 K CB 0.597 33.120 32.500 0.038 0.000 1.039 5 K HN 0.130 nan 8.250 nan 0.000 0.455 6 P HA -0.134 nan 4.420 nan 0.000 0.217 6 P C -0.757 176.679 177.300 0.228 0.000 1.148 6 P CA 1.401 64.682 63.100 0.302 0.000 0.828 6 P CB 0.357 32.142 31.700 0.142 0.000 0.783 7 D N -0.652 119.839 120.400 0.152 0.000 2.549 7 D HA 0.278 4.917 4.640 -0.002 0.000 0.251 7 D C -0.118 176.244 176.300 0.103 0.000 1.153 7 D CA -0.171 53.911 54.000 0.136 0.000 0.861 7 D CB 1.272 42.130 40.800 0.095 0.000 1.207 7 D HN -0.100 nan 8.370 nan 0.000 0.543 8 M N 1.185 120.879 119.600 0.157 0.000 2.664 8 M HA 0.385 4.864 4.480 -0.002 0.000 0.314 8 M C 0.075 176.456 176.300 0.135 0.000 1.200 8 M CA -0.619 54.735 55.300 0.091 0.000 0.916 8 M CB 2.466 35.132 32.600 0.110 0.000 1.717 8 M HN -0.012 nan 8.290 nan 0.000 0.470 9 K N 1.262 121.682 120.400 0.033 0.000 2.123 9 K HA 0.817 5.136 4.320 -0.002 0.000 0.248 9 K C -0.941 175.699 176.600 0.067 0.000 0.969 9 K CA -0.599 55.705 56.287 0.029 0.000 0.882 9 K CB 1.810 34.289 32.500 -0.034 0.000 1.080 9 K HN 0.551 nan 8.250 nan 0.000 0.441 10 I N 1.511 122.108 120.570 0.044 0.000 2.478 10 I HA 0.209 4.378 4.170 -0.002 0.000 0.287 10 I C -0.775 175.327 176.117 -0.024 0.000 1.042 10 I CA -0.824 60.517 61.300 0.068 0.000 1.067 10 I CB 1.773 39.828 38.000 0.092 0.000 1.233 10 I HN 0.511 nan 8.210 nan 0.000 0.431 11 N N 7.814 126.452 118.700 -0.103 0.000 2.372 11 N HA 0.660 5.399 4.740 -0.002 0.000 0.285 11 N C -1.869 173.676 175.510 0.057 0.000 1.008 11 N CA -0.335 52.673 53.050 -0.070 0.000 0.880 11 N CB 2.588 40.942 38.487 -0.222 0.000 1.239 11 N HN 0.661 nan 8.380 nan 0.000 0.484 12 L N 2.566 123.851 121.223 0.103 0.000 2.434 12 L HA 0.605 4.944 4.340 -0.002 0.000 0.260 12 L C -1.346 175.619 176.870 0.158 0.000 0.983 12 L CA -0.788 54.145 54.840 0.154 0.000 0.820 12 L CB 2.139 44.309 42.059 0.186 0.000 1.361 12 L HN 0.593 nan 8.230 nan 0.000 0.410 13 R N 5.004 125.606 120.500 0.171 0.000 2.502 13 R HA 0.540 4.879 4.340 -0.002 0.000 0.298 13 R C -1.707 174.692 176.300 0.165 0.000 1.018 13 R CA -0.565 55.630 56.100 0.158 0.000 0.899 13 R CB 1.711 32.087 30.300 0.126 0.000 1.181 13 R HN 0.811 nan 8.270 nan 0.000 0.444 14 M N 3.326 123.055 119.600 0.214 0.000 2.436 14 M HA 0.426 4.904 4.480 -0.002 0.000 0.331 14 M C -1.345 175.021 176.300 0.111 0.000 1.135 14 M CA -0.386 55.032 55.300 0.196 0.000 0.987 14 M CB 1.890 34.699 32.600 0.349 0.000 1.687 14 M HN 0.779 nan 8.290 nan 0.000 0.445 15 E N 2.757 122.951 120.200 -0.011 0.000 2.314 15 E HA 0.785 5.133 4.350 -0.002 0.000 0.272 15 E C -1.345 175.018 176.600 -0.394 0.000 0.884 15 E CA -0.695 55.608 56.400 -0.161 0.000 0.753 15 E CB 2.428 32.107 29.700 -0.035 0.000 1.213 15 E HN 0.936 nan 8.360 nan 0.000 0.432 16 G N 2.196 110.470 108.800 -0.877 0.000 2.488 16 G HA2 0.306 4.265 3.960 -0.002 0.000 0.301 16 G HA3 0.306 4.265 3.960 -0.002 0.000 0.301 16 G C -1.789 172.490 174.900 -1.034 0.000 1.339 16 G CA -0.660 43.807 45.100 -1.055 0.000 0.803 16 G HN 0.439 nan 8.290 nan 0.000 0.482 17 N N -0.649 117.771 118.700 -0.465 0.000 2.503 17 N HA 0.477 5.216 4.740 -0.002 0.000 0.287 17 N C -1.885 173.783 175.510 0.263 0.000 1.096 17 N CA -0.221 52.860 53.050 0.052 0.000 0.936 17 N CB 2.331 40.938 38.487 0.200 0.000 1.570 17 N HN 0.412 nan 8.380 nan 0.000 0.504 18 V N 3.865 123.987 119.914 0.347 0.000 2.444 18 V HA 0.355 4.474 4.120 -0.002 0.000 0.294 18 V C 0.205 176.427 176.094 0.214 0.000 1.022 18 V CA -0.601 61.799 62.300 0.167 0.000 0.850 18 V CB 1.135 32.714 31.823 -0.406 0.000 0.992 18 V HN 0.849 nan 8.190 nan 0.000 0.426 19 N N 3.924 122.745 118.700 0.201 0.000 2.708 19 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 19 N C 1.104 176.621 175.510 0.012 0.000 1.097 19 N CA 1.912 55.061 53.050 0.166 0.000 0.710 19 N CB -0.969 37.678 38.487 0.265 0.000 1.032 19 N HN 1.477 nan 8.380 nan 0.000 0.551 20 G N -2.328 106.485 108.800 0.021 0.000 2.195 20 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.246 20 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.246 20 G C -0.203 174.648 174.900 -0.082 0.000 0.984 20 G CA 0.355 45.413 45.100 -0.070 0.000 0.633 20 G HN 0.697 nan 8.290 nan 0.000 0.525 21 H N 0.261 119.473 119.070 0.237 0.000 2.705 21 H HA 0.551 5.106 4.556 -0.002 0.000 0.291 21 H C 0.430 176.009 175.328 0.419 0.000 1.085 21 H CA -0.305 55.934 56.048 0.319 0.000 1.357 21 H CB 0.653 30.642 29.762 0.377 0.000 1.419 21 H HN 0.480 nan 8.280 nan 0.000 0.462 22 H N 3.941 123.206 119.070 0.324 0.000 2.562 22 H HA 0.369 4.924 4.556 -0.002 0.000 0.352 22 H C -0.822 174.702 175.328 0.327 0.000 1.125 22 H CA -0.711 55.449 56.048 0.186 0.000 1.379 22 H CB 0.294 30.111 29.762 0.092 0.000 1.464 22 H HN 0.538 nan 8.280 nan 0.000 0.563 23 F N 1.154 120.730 119.950 -0.623 0.000 2.719 23 F HA 0.582 5.108 4.527 -0.002 0.000 0.309 23 F C -2.213 173.342 175.800 -0.409 0.000 1.138 23 F CA -1.163 56.604 58.000 -0.388 0.000 0.943 23 F CB 0.581 39.547 39.000 -0.056 0.000 1.304 23 F HN 0.323 nan 8.300 nan 0.000 0.445 24 V N 3.202 123.125 119.914 0.013 0.000 2.623 24 V HA 0.608 4.727 4.120 -0.002 0.000 0.304 24 V C -0.639 175.569 176.094 0.189 0.000 1.054 24 V CA -0.641 61.693 62.300 0.057 0.000 0.882 24 V CB 1.877 33.729 31.823 0.048 0.000 1.002 24 V HN 0.762 nan 8.190 nan 0.000 0.424 25 I N 3.317 124.029 120.570 0.236 0.000 2.533 25 I HA 0.494 4.663 4.170 -0.002 0.000 0.290 25 I C -1.198 175.027 176.117 0.179 0.000 1.056 25 I CA -0.540 60.900 61.300 0.234 0.000 1.057 25 I CB 2.429 40.645 38.000 0.360 0.000 1.240 25 I HN 0.472 nan 8.210 nan 0.000 0.423 26 D N 3.994 124.456 120.400 0.103 0.000 2.181 26 D HA 0.650 5.289 4.640 -0.002 0.000 0.248 26 D C -0.050 176.255 176.300 0.008 0.000 1.020 26 D CA -0.001 54.043 54.000 0.073 0.000 0.891 26 D CB 2.311 43.148 40.800 0.062 0.000 1.187 26 D HN 0.710 nan 8.370 nan 0.000 0.443 27 G N 0.086 108.894 108.800 0.015 0.000 2.571 27 G HA2 0.501 4.460 3.960 -0.002 0.000 0.304 27 G HA3 0.501 4.460 3.960 -0.002 0.000 0.304 27 G C -1.539 173.360 174.900 -0.002 0.000 1.314 27 G CA -0.600 44.476 45.100 -0.040 0.000 0.975 27 G HN 0.357 nan 8.290 nan 0.000 0.485 28 D N -0.086 120.302 120.400 -0.020 0.000 2.763 28 D HA 0.615 5.254 4.640 -0.002 0.000 0.235 28 D C 0.245 176.536 176.300 -0.016 0.000 1.334 28 D CA 0.044 54.039 54.000 -0.008 0.000 0.950 28 D CB 1.365 42.164 40.800 -0.002 0.000 1.433 28 D HN 0.726 nan 8.370 nan 0.000 0.580 29 G N 1.019 109.811 108.800 -0.013 0.000 2.827 29 G HA2 0.765 4.724 3.960 -0.002 0.000 0.296 29 G HA3 0.765 4.724 3.960 -0.002 0.000 0.296 29 G C -1.013 173.882 174.900 -0.009 0.000 1.362 29 G CA -0.460 44.628 45.100 -0.019 0.000 0.809 29 G HN 0.624 nan 8.290 nan 0.000 0.522 30 T N -3.448 111.097 114.554 -0.016 0.000 2.868 30 T HA 0.857 5.206 4.350 -0.002 0.000 0.306 30 T C -0.197 174.496 174.700 -0.012 0.000 1.224 30 T CA -0.088 62.024 62.100 0.021 0.000 1.012 30 T CB 1.956 70.848 68.868 0.040 0.000 1.221 30 T HN 2.049 nan 8.240 nan 0.000 0.499 31 G N 0.285 109.146 108.800 0.101 0.000 2.576 31 G HA2 0.590 4.549 3.960 -0.002 0.000 0.290 31 G HA3 0.590 4.549 3.960 -0.002 0.000 0.290 31 G C -2.001 173.142 174.900 0.404 0.000 1.442 31 G CA -1.112 44.075 45.100 0.144 0.000 0.792 31 G HN 0.741 nan 8.290 nan 0.000 0.491 32 K N 2.139 122.771 120.400 0.387 0.000 2.478 32 K HA 0.300 4.619 4.320 -0.002 0.000 0.236 32 K C -1.686 175.100 176.600 0.310 0.000 1.021 32 K CA -1.875 54.603 56.287 0.318 0.000 1.010 32 K CB 2.868 35.503 32.500 0.225 0.000 1.331 32 K HN 0.198 nan 8.250 nan 0.000 0.470 33 P HA -0.204 nan 4.420 nan 0.000 0.216 33 P C 0.774 177.917 177.300 -0.261 0.000 1.153 33 P CA 1.501 64.416 63.100 -0.308 0.000 0.858 33 P CB 0.065 31.340 31.700 -0.708 0.000 0.789 34 F N 0.203 120.189 119.950 0.060 0.000 2.604 34 F HA 0.011 4.537 4.527 -0.002 0.000 0.298 34 F C 2.134 177.993 175.800 0.099 0.000 1.131 34 F CA 0.858 58.901 58.000 0.072 0.000 1.457 34 F CB -0.575 38.458 39.000 0.055 0.000 1.095 34 F HN -0.013 nan 8.300 nan 0.000 0.574 35 E N -0.576 119.769 120.200 0.242 0.000 2.498 35 E HA 0.187 4.536 4.350 -0.002 0.000 0.203 35 E C 1.452 178.176 176.600 0.207 0.000 1.013 35 E CA 0.334 56.855 56.400 0.202 0.000 0.927 35 E CB 0.446 30.244 29.700 0.163 0.000 1.012 35 E HN 0.278 nan 8.360 nan 0.000 0.482 36 G N 2.664 111.586 108.800 0.202 0.000 2.273 36 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.280 36 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.280 36 G C -0.178 174.873 174.900 0.252 0.000 1.047 36 G CA 0.726 45.961 45.100 0.226 0.000 0.869 36 G HN 0.124 nan 8.290 nan 0.000 0.502 37 K N -0.301 120.225 120.400 0.210 0.000 2.422 37 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 37 K C -0.001 176.620 176.600 0.036 0.000 0.933 37 K CA -0.774 55.555 56.287 0.070 0.000 0.798 37 K CB 1.945 34.491 32.500 0.077 0.000 1.238 37 K HN 0.566 nan 8.250 nan 0.000 0.428 38 Q N -0.198 119.510 119.800 -0.152 0.000 2.472 38 Q HA 0.541 4.880 4.340 -0.002 0.000 0.281 38 Q C -1.626 174.322 176.000 -0.087 0.000 0.997 38 Q CA -0.947 54.698 55.803 -0.263 0.000 0.828 38 Q CB 2.149 30.397 28.738 -0.818 0.000 1.443 38 Q HN 0.422 nan 8.270 nan 0.000 0.390 39 S N 1.735 117.422 115.700 -0.022 0.000 2.570 39 S HA 0.860 5.329 4.470 -0.002 0.000 0.286 39 S C -1.401 173.200 174.600 0.000 0.000 1.099 39 S CA -0.695 57.556 58.200 0.085 0.000 0.913 39 S CB 1.777 65.063 63.200 0.143 0.000 1.085 39 S HN 0.707 nan 8.310 nan 0.000 0.480 40 M N 2.908 122.519 119.600 0.018 0.000 2.413 40 M HA 0.437 4.916 4.480 -0.002 0.000 0.287 40 M C -2.212 174.071 176.300 -0.028 0.000 1.186 40 M CA -0.436 54.854 55.300 -0.017 0.000 0.927 40 M CB 1.897 34.479 32.600 -0.030 0.000 1.715 40 M HN 0.549 nan 8.290 nan 0.000 0.478 41 D N 5.386 125.760 120.400 -0.044 0.000 2.280 41 D HA 0.496 5.135 4.640 -0.002 0.000 0.236 41 D C -0.998 175.248 176.300 -0.090 0.000 1.082 41 D CA -0.061 53.905 54.000 -0.057 0.000 0.834 41 D CB 1.604 42.380 40.800 -0.041 0.000 1.100 41 D HN 0.531 nan 8.370 nan 0.000 0.486 42 L N 1.780 122.930 121.223 -0.120 0.000 2.325 42 L HA 0.429 4.768 4.340 -0.002 0.000 0.278 42 L C 0.426 177.251 176.870 -0.074 0.000 1.023 42 L CA -0.625 54.124 54.840 -0.152 0.000 0.811 42 L CB 1.578 43.493 42.059 -0.240 0.000 1.249 42 L HN 0.122 nan 8.230 nan 0.000 0.431 43 E N 2.099 122.280 120.200 -0.031 0.000 2.244 43 E HA 0.317 4.666 4.350 -0.002 0.000 0.260 43 E C -1.287 175.345 176.600 0.054 0.000 0.884 43 E CA -0.672 55.730 56.400 0.004 0.000 0.777 43 E CB 2.822 32.524 29.700 0.004 0.000 1.197 43 E HN 0.222 nan 8.360 nan 0.000 0.416 44 V N 4.794 124.752 119.914 0.073 0.000 2.470 44 V HA 0.005 4.123 4.120 -0.002 0.000 0.276 44 V C 1.088 177.231 176.094 0.082 0.000 1.040 44 V CA 0.149 62.513 62.300 0.108 0.000 1.008 44 V CB 0.730 32.615 31.823 0.102 0.000 0.990 44 V HN 0.600 nan 8.190 nan 0.000 0.477 45 K N 3.058 123.516 120.400 0.096 0.000 2.202 45 K HA 0.254 4.573 4.320 -0.002 0.000 0.201 45 K C 0.440 177.092 176.600 0.087 0.000 1.051 45 K CA 0.683 57.019 56.287 0.082 0.000 0.977 45 K CB 0.536 33.086 32.500 0.083 0.000 0.792 45 K HN 0.720 nan 8.250 nan 0.000 0.469 46 E N -1.321 118.940 120.200 0.102 0.000 2.356 46 E HA 0.428 4.776 4.350 -0.002 0.000 0.275 46 E C -0.204 176.471 176.600 0.125 0.000 0.904 46 E CA -0.226 56.242 56.400 0.112 0.000 0.757 46 E CB 2.129 31.910 29.700 0.135 0.000 1.232 46 E HN 0.174 nan 8.360 nan 0.000 0.442 47 G N 1.478 110.362 108.800 0.139 0.000 2.176 47 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.253 47 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.253 47 G C 0.485 175.436 174.900 0.085 0.000 0.979 47 G CA -0.182 45.013 45.100 0.158 0.000 0.641 47 G HN 0.752 nan 8.290 nan 0.000 0.530 48 G N 0.803 109.636 108.800 0.056 0.000 2.444 48 G HA2 0.635 4.594 3.960 -0.002 0.000 0.268 48 G HA3 0.635 4.594 3.960 -0.002 0.000 0.268 48 G C -1.285 173.617 174.900 0.004 0.000 1.203 48 G CA -0.270 44.834 45.100 0.007 0.000 0.835 48 G HN 0.355 nan 8.290 nan 0.000 0.543 49 P HA 0.206 nan 4.420 nan 0.000 0.281 49 P C 0.103 177.321 177.300 -0.137 0.000 1.252 49 P CA -0.387 62.677 63.100 -0.061 0.000 0.778 49 P CB 1.228 32.899 31.700 -0.048 0.000 0.895 50 L N 5.740 126.819 121.223 -0.240 0.000 2.540 50 L HA 0.011 4.350 4.340 -0.002 0.000 0.276 50 L C -0.822 175.744 176.870 -0.508 0.000 1.212 50 L CA -0.970 53.562 54.840 -0.515 0.000 0.893 50 L CB -0.072 41.427 42.059 -0.932 0.000 1.138 50 L HN 0.333 nan 8.230 nan 0.000 0.491 51 P HA 0.041 nan 4.420 nan 0.000 0.257 51 P C -0.612 176.533 177.300 -0.259 0.000 1.325 51 P CA 0.285 63.175 63.100 -0.351 0.000 0.850 51 P CB -0.094 31.322 31.700 -0.474 0.000 1.324 52 F N -2.235 117.527 119.950 -0.314 0.000 2.629 52 F HA 0.795 5.321 4.527 -0.002 0.000 0.316 52 F C -0.616 174.965 175.800 -0.365 0.000 1.081 52 F CA -2.390 55.404 58.000 -0.345 0.000 0.954 52 F CB 0.415 39.192 39.000 -0.371 0.000 1.337 52 F HN -0.208 nan 8.300 nan 0.000 0.474 53 A N 1.717 124.443 122.820 -0.155 0.000 2.545 53 A HA 0.140 4.458 4.320 -0.002 0.000 0.253 53 A C 0.588 178.048 177.584 -0.207 0.000 1.074 53 A CA -0.144 51.736 52.037 -0.263 0.000 0.760 53 A CB -0.843 18.002 19.000 -0.258 0.000 1.005 53 A HN 0.938 nan 8.150 nan 0.000 0.506 54 F N 1.947 121.577 119.950 -0.533 0.000 2.202 54 F HA -0.188 4.337 4.527 -0.002 0.000 0.301 54 F C 1.643 177.361 175.800 -0.136 0.000 1.082 54 F CA 2.280 60.044 58.000 -0.393 0.000 1.313 54 F CB 0.135 38.836 39.000 -0.498 0.000 1.024 54 F HN 0.713 nan 8.300 nan 0.000 0.495 55 D N 0.825 121.236 120.400 0.018 0.000 2.190 55 D HA -0.237 4.402 4.640 -0.002 0.000 0.200 55 D C 2.305 178.775 176.300 0.282 0.000 0.992 55 D CA 1.900 55.965 54.000 0.108 0.000 0.854 55 D CB -0.575 40.120 40.800 -0.177 0.000 0.936 55 D HN 0.578 nan 8.370 nan 0.000 0.462 56 I N -1.968 118.696 120.570 0.157 0.000 2.567 56 I HA -0.171 3.998 4.170 -0.002 0.000 0.257 56 I C 1.907 178.203 176.117 0.297 0.000 1.184 56 I CA 1.013 62.577 61.300 0.440 0.000 1.451 56 I CB -0.308 37.848 38.000 0.260 0.000 1.089 56 I HN -0.080 nan 8.210 nan 0.000 0.441 57 L N 1.271 122.389 121.223 -0.174 0.000 2.307 57 L HA -0.024 4.315 4.340 -0.002 0.000 0.211 57 L C 2.878 179.536 176.870 -0.352 0.000 1.099 57 L CA 1.164 55.643 54.840 -0.603 0.000 0.816 57 L CB -0.877 40.600 42.059 -0.971 0.000 0.952 57 L HN 0.406 nan 8.230 nan 0.000 0.455 58 T N -2.832 111.776 114.554 0.091 0.000 2.721 58 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 58 T C 1.818 176.642 174.700 0.207 0.000 1.038 58 T CA 1.995 64.296 62.100 0.334 0.000 1.145 58 T CB -1.004 68.174 68.868 0.517 0.000 0.858 58 T HN 0.466 nan 8.240 nan 0.000 0.459 59 T N -0.760 113.857 114.554 0.105 0.000 3.113 59 T HA 0.427 4.776 4.350 -0.002 0.000 0.263 59 T C 2.075 176.806 174.700 0.051 0.000 1.143 59 T CA 0.599 62.705 62.100 0.009 0.000 1.090 59 T CB -0.470 68.355 68.868 -0.072 0.000 0.922 59 T HN 0.554 nan 8.240 nan 0.000 0.521 60 A N 0.255 123.107 122.820 0.052 0.000 2.072 60 A HA 0.419 4.738 4.320 -0.002 0.000 0.216 60 A C 0.707 178.388 177.584 0.162 0.000 1.156 60 A CA -0.125 52.035 52.037 0.205 0.000 0.701 60 A CB -0.440 18.626 19.000 0.110 0.000 0.816 60 A HN 0.551 nan 8.150 nan 0.000 0.458 66 R N 2.038 122.473 120.500 -0.108 0.000 2.377 66 R HA 0.161 4.499 4.340 -0.002 0.000 0.207 66 R C 1.122 177.145 176.300 -0.462 0.000 1.075 66 R CA 0.693 56.448 56.100 -0.575 0.000 1.035 66 R CB -0.456 28.812 30.300 -1.720 0.000 0.857 66 R HN 0.486 nan 8.270 nan 0.000 0.475 67 V N -0.130 119.642 119.914 -0.238 0.000 2.407 67 V HA -0.151 3.967 4.120 -0.002 0.000 0.248 67 V C 0.516 176.339 176.094 -0.451 0.000 1.055 67 V CA 1.248 63.343 62.300 -0.341 0.000 1.049 67 V CB -0.390 31.054 31.823 -0.631 0.000 0.662 67 V HN 0.160 nan 8.190 nan 0.000 0.455 68 F N 0.998 120.858 119.950 -0.150 0.000 2.661 68 F HA 0.569 5.095 4.527 -0.002 0.000 0.356 68 F C 0.383 176.148 175.800 -0.058 0.000 1.244 68 F CA 0.303 58.250 58.000 -0.089 0.000 1.290 68 F CB -0.226 38.738 39.000 -0.061 0.000 1.677 68 F HN 0.059 nan 8.300 nan 0.000 0.649 69 A N 1.497 124.351 122.820 0.057 0.000 2.488 69 A HA 0.392 4.711 4.320 -0.002 0.000 0.295 69 A C -0.792 176.866 177.584 0.123 0.000 1.045 69 A CA -0.815 51.257 52.037 0.058 0.000 0.703 69 A CB 0.981 19.998 19.000 0.029 0.000 1.271 69 A HN 0.401 nan 8.150 nan 0.000 0.400 70 E N 2.147 122.396 120.200 0.083 0.000 2.070 70 E HA 0.326 4.675 4.350 -0.002 0.000 0.282 70 E C -1.461 175.174 176.600 0.058 0.000 1.104 70 E CA 0.007 56.479 56.400 0.120 0.000 0.876 70 E CB 0.268 30.046 29.700 0.131 0.000 1.055 70 E HN 0.523 nan 8.360 nan 0.000 0.401 71 Y N 4.817 125.127 120.300 0.017 0.000 2.320 71 Y HA 0.290 4.839 4.550 -0.001 0.000 0.334 71 Y C -1.825 174.062 175.900 -0.021 0.000 1.055 71 Y CA -2.075 56.009 58.100 -0.026 0.000 1.143 71 Y CB 1.184 39.615 38.460 -0.049 0.000 1.193 71 Y HN 0.562 nan 8.280 nan 0.000 0.477 72 P HA 0.105 nan 4.420 nan 0.000 0.274 72 P C -0.031 177.260 177.300 -0.015 0.000 1.246 72 P CA -0.237 62.861 63.100 -0.005 0.000 0.795 72 P CB 0.957 32.593 31.700 -0.107 0.000 1.006 73 D N -0.817 119.628 120.400 0.075 0.000 2.219 73 D HA -0.141 4.498 4.640 -0.002 0.000 0.205 73 D C 1.423 177.765 176.300 0.071 0.000 0.970 73 D CA 1.421 55.469 54.000 0.079 0.000 0.851 73 D CB -0.625 40.238 40.800 0.104 0.000 0.943 73 D HN 0.648 nan 8.370 nan 0.000 0.488 74 H N -1.204 117.900 119.070 0.057 0.000 2.547 74 H HA 0.270 4.826 4.556 -0.001 0.000 0.266 74 H C 0.300 175.652 175.328 0.039 0.000 0.988 74 H CA 0.023 56.099 56.048 0.046 0.000 1.147 74 H CB -0.113 29.677 29.762 0.047 0.000 1.365 74 H HN 0.030 nan 8.280 nan 0.000 0.589 75 I N 1.901 122.296 120.570 -0.292 0.000 2.389 75 I HA 0.113 4.282 4.170 -0.002 0.000 0.288 75 I C -0.442 175.625 176.117 -0.084 0.000 0.999 75 I CA -1.459 59.718 61.300 -0.205 0.000 1.129 75 I CB 1.761 39.564 38.000 -0.328 0.000 1.288 75 I HN 0.104 nan 8.210 nan 0.000 0.444 76 Q N 5.185 124.923 119.800 -0.103 0.000 2.263 76 Q HA -0.068 4.271 4.340 -0.002 0.000 0.289 76 Q C -0.405 175.443 176.000 -0.253 0.000 1.061 76 Q CA 0.619 56.350 55.803 -0.120 0.000 0.927 76 Q CB 0.442 29.129 28.738 -0.085 0.000 1.154 76 Q HN 0.429 nan 8.270 nan 0.000 0.378 77 D N 4.123 124.317 120.400 -0.344 0.000 2.500 77 D HA -0.014 4.625 4.640 -0.002 0.000 0.219 77 D C -0.044 175.960 176.300 -0.494 0.000 1.137 77 D CA -0.240 53.339 54.000 -0.701 0.000 0.946 77 D CB -0.121 40.360 40.800 -0.531 0.000 1.022 77 D HN 0.783 nan 8.370 nan 0.000 0.518 78 Y N 3.177 123.049 120.300 -0.713 0.000 2.256 78 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 78 Y C 1.117 176.513 175.900 -0.839 0.000 1.155 78 Y CA 1.733 59.376 58.100 -0.762 0.000 1.203 78 Y CB -0.144 37.743 38.460 -0.955 0.000 0.980 78 Y HN 0.307 nan 8.280 nan 0.000 0.530 79 F N -0.062 119.638 119.950 -0.418 0.000 2.128 79 F HA -0.087 4.439 4.527 -0.002 0.000 0.295 79 F C 2.287 177.962 175.800 -0.209 0.000 1.100 79 F CA 1.457 59.171 58.000 -0.477 0.000 1.260 79 F CB -0.577 38.152 39.000 -0.452 0.000 1.009 79 F HN -0.221 nan 8.300 nan 0.000 0.476 80 K N -0.080 120.286 120.400 -0.058 0.000 2.148 80 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 80 K C 1.847 178.478 176.600 0.051 0.000 1.050 80 K CA 0.851 57.147 56.287 0.015 0.000 0.942 80 K CB -0.214 32.220 32.500 -0.111 0.000 0.724 80 K HN 0.224 nan 8.250 nan 0.000 0.446 81 Q N 0.115 119.843 119.800 -0.120 0.000 2.488 81 Q HA 0.029 4.368 4.340 -0.002 0.000 0.211 81 Q C 1.440 177.318 176.000 -0.204 0.000 0.967 81 Q CA 0.717 56.434 55.803 -0.143 0.000 0.926 81 Q CB 0.400 29.013 28.738 -0.208 0.000 0.992 81 Q HN 0.133 nan 8.270 nan 0.000 0.506 82 S N -0.068 115.471 115.700 -0.269 0.000 2.562 82 S HA 0.114 4.583 4.470 -0.002 0.000 0.221 82 S C 0.171 174.554 174.600 -0.362 0.000 0.975 82 S CA 0.066 58.026 58.200 -0.399 0.000 0.918 82 S CB 0.090 62.953 63.200 -0.562 0.000 0.772 82 S HN 0.153 nan 8.310 nan 0.000 0.531 83 F N 1.686 121.634 119.950 -0.004 0.000 2.450 83 F HA 0.371 4.896 4.527 -0.002 0.000 0.328 83 F C -1.098 174.722 175.800 0.033 0.000 1.068 83 F CA -2.104 55.938 58.000 0.070 0.000 1.007 83 F CB 0.312 39.401 39.000 0.147 0.000 1.251 83 F HN -0.155 nan 8.300 nan 0.000 0.492 84 P HA -0.153 nan 4.420 nan 0.000 0.225 84 P C 1.249 178.665 177.300 0.193 0.000 1.148 84 P CA 1.104 64.379 63.100 0.292 0.000 0.779 84 P CB 0.318 32.119 31.700 0.169 0.000 0.780 85 K N 0.633 121.046 120.400 0.021 0.000 2.009 85 K HA 0.046 4.365 4.320 -0.002 0.000 0.210 85 K C 1.199 177.709 176.600 -0.150 0.000 1.049 85 K CA 1.799 58.057 56.287 -0.048 0.000 0.929 85 K CB -0.903 31.550 32.500 -0.078 0.000 0.714 85 K HN 0.351 nan 8.250 nan 0.000 0.440 86 G N -2.274 106.227 108.800 -0.499 0.000 2.422 86 G HA2 0.077 4.036 3.960 -0.002 0.000 0.607 86 G HA3 0.077 4.036 3.960 -0.002 0.000 0.607 86 G C -1.171 173.538 174.900 -0.318 0.000 1.270 86 G CA -0.364 44.282 45.100 -0.756 0.000 0.992 86 G HN 0.648 nan 8.290 nan 0.000 0.499 87 Y N -2.215 117.906 120.300 -0.297 0.000 2.725 87 Y HA 0.867 5.416 4.550 -0.002 0.000 0.333 87 Y C -0.159 175.773 175.900 0.054 0.000 1.242 87 Y CA -0.557 57.494 58.100 -0.082 0.000 1.059 87 Y CB 0.901 39.349 38.460 -0.020 0.000 1.306 87 Y HN 1.961 nan 8.280 nan 0.000 0.454 88 S N 0.824 116.535 115.700 0.019 0.000 2.595 88 S HA 0.830 5.299 4.470 -0.002 0.000 0.281 88 S C -1.580 173.140 174.600 0.200 0.000 1.117 88 S CA -0.668 57.458 58.200 -0.123 0.000 0.873 88 S CB 2.089 65.220 63.200 -0.116 0.000 1.108 88 S HN 1.435 nan 8.310 nan 0.000 0.477 89 W N 0.223 121.542 121.300 0.032 0.000 3.031 89 W HA 0.776 5.436 4.660 -0.001 0.000 0.337 89 W C -1.302 175.164 176.519 -0.089 0.000 1.187 89 W CA -0.763 56.588 57.345 0.011 0.000 1.166 89 W CB 0.895 30.377 29.460 0.037 0.000 1.437 89 W HN 0.719 nan 8.180 nan 0.000 0.551 90 E N 1.528 121.896 120.200 0.281 0.000 2.312 90 E HA 0.600 4.949 4.350 -0.002 0.000 0.267 90 E C -1.242 175.461 176.600 0.171 0.000 0.894 90 E CA -1.155 55.336 56.400 0.152 0.000 0.773 90 E CB 3.653 33.357 29.700 0.007 0.000 1.241 90 E HN 0.400 nan 8.360 nan 0.000 0.432 91 R N 0.743 121.303 120.500 0.100 0.000 2.668 91 R HA 0.372 4.710 4.340 -0.002 0.000 0.272 91 R C -1.639 174.550 176.300 -0.184 0.000 1.019 91 R CA -0.463 55.580 56.100 -0.095 0.000 0.894 91 R CB 1.727 31.923 30.300 -0.173 0.000 1.228 91 R HN 0.644 nan 8.270 nan 0.000 0.460 92 S N 3.444 118.999 115.700 -0.241 0.000 2.473 92 S HA 0.603 5.071 4.470 -0.002 0.000 0.307 92 S C -0.968 173.435 174.600 -0.327 0.000 1.094 92 S CA -0.862 57.201 58.200 -0.229 0.000 1.070 92 S CB 1.569 64.680 63.200 -0.147 0.000 1.019 92 S HN 0.349 nan 8.310 nan 0.000 0.480 93 L N 2.761 123.794 121.223 -0.317 0.000 2.324 93 L HA 0.436 4.775 4.340 -0.002 0.000 0.274 93 L C -0.079 176.649 176.870 -0.237 0.000 1.012 93 L CA -0.129 54.488 54.840 -0.372 0.000 0.859 93 L CB 1.560 43.413 42.059 -0.342 0.000 1.224 93 L HN 0.776 nan 8.230 nan 0.000 0.429 94 T N 3.568 117.991 114.554 -0.219 0.000 2.832 94 T HA 0.491 4.840 4.350 -0.002 0.000 0.313 94 T C -0.070 174.527 174.700 -0.171 0.000 1.035 94 T CA -0.194 61.834 62.100 -0.120 0.000 0.950 94 T CB -0.201 68.626 68.868 -0.068 0.000 0.984 94 T HN 0.006 nan 8.240 nan 0.000 0.486 95 F N 2.087 122.032 119.950 -0.009 0.000 2.389 95 F HA 0.219 4.745 4.527 -0.002 0.000 0.337 95 F C 1.961 177.731 175.800 -0.050 0.000 1.112 95 F CA -1.036 56.927 58.000 -0.062 0.000 1.192 95 F CB 0.784 39.804 39.000 0.033 0.000 1.185 95 F HN 0.622 nan 8.300 nan 0.000 0.552 96 E N -0.078 120.167 120.200 0.075 0.000 2.333 96 E HA -0.212 4.137 4.350 -0.002 0.000 0.198 96 E C 0.402 177.112 176.600 0.183 0.000 1.007 96 E CA 1.437 57.902 56.400 0.108 0.000 0.845 96 E CB -0.420 29.336 29.700 0.093 0.000 0.766 96 E HN 0.679 nan 8.360 nan 0.000 0.507 97 D N -0.553 120.025 120.400 0.297 0.000 2.388 97 D HA 0.147 4.786 4.640 -0.002 0.000 0.221 97 D C 1.220 177.612 176.300 0.152 0.000 1.133 97 D CA 0.224 54.371 54.000 0.245 0.000 0.831 97 D CB 0.504 41.495 40.800 0.317 0.000 0.962 97 D HN 0.313 nan 8.370 nan 0.000 0.502 98 G N -0.623 108.242 108.800 0.108 0.000 2.234 98 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.235 98 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.235 98 G C 0.713 175.561 174.900 -0.087 0.000 0.997 98 G CA -0.152 44.960 45.100 0.021 0.000 0.623 98 G HN 0.779 nan 8.290 nan 0.000 0.514 99 G N 0.209 108.911 108.800 -0.164 0.000 2.365 99 G HA2 0.504 4.463 3.960 -0.002 0.000 0.249 99 G HA3 0.504 4.463 3.960 -0.002 0.000 0.249 99 G C -0.159 174.496 174.900 -0.409 0.000 1.288 99 G CA 0.119 44.730 45.100 -0.815 0.000 0.887 99 G HN 0.727 nan 8.290 nan 0.000 0.524 100 I N 1.224 121.541 120.570 -0.421 0.000 2.533 100 I HA 0.301 4.469 4.170 -0.002 0.000 0.290 100 I C -0.447 175.616 176.117 -0.090 0.000 1.056 100 I CA -0.638 60.591 61.300 -0.118 0.000 1.057 100 I CB 2.291 40.230 38.000 -0.101 0.000 1.240 100 I HN 0.357 nan 8.210 nan 0.000 0.423 101 C N 5.927 125.226 119.300 -0.001 0.000 2.707 101 C HA 0.775 5.234 4.460 -0.002 0.000 0.313 101 C C -0.426 174.407 174.990 -0.261 0.000 1.209 101 C CA -0.566 58.372 59.018 -0.134 0.000 1.635 101 C CB 1.551 29.208 27.740 -0.139 0.000 2.206 101 C HN 0.632 nan 8.230 nan 0.000 0.485 102 I N 0.238 120.606 120.570 -0.336 0.000 2.608 102 I HA 0.989 5.157 4.170 -0.002 0.000 0.295 102 I C -0.333 175.579 176.117 -0.342 0.000 1.049 102 I CA -0.759 60.384 61.300 -0.263 0.000 1.063 102 I CB 1.562 39.477 38.000 -0.141 0.000 1.248 102 I HN 0.825 nan 8.210 nan 0.000 0.424 103 A N 4.638 127.332 122.820 -0.210 0.000 2.587 103 A HA 1.007 5.326 4.320 -0.002 0.000 0.293 103 A C -0.970 176.565 177.584 -0.082 0.000 1.087 103 A CA -0.921 51.040 52.037 -0.127 0.000 0.692 103 A CB 1.763 20.758 19.000 -0.007 0.000 1.291 103 A HN 0.989 nan 8.150 nan 0.000 0.407 104 R N 0.606 120.928 120.500 -0.297 0.000 2.707 104 R HA 0.789 5.128 4.340 -0.002 0.000 0.272 104 R C -1.614 174.167 176.300 -0.865 0.000 1.011 104 R CA -0.898 54.859 56.100 -0.571 0.000 0.893 104 R CB 1.610 31.738 30.300 -0.285 0.000 1.233 104 R HN 0.546 nan 8.270 nan 0.000 0.464 105 N N 0.717 118.688 118.700 -1.215 0.000 2.397 105 N HA 0.232 4.971 4.740 -0.002 0.000 0.291 105 N C -1.873 173.254 175.510 -0.638 0.000 1.065 105 N CA -0.568 51.918 53.050 -0.939 0.000 0.884 105 N CB 2.119 39.861 38.487 -1.241 0.000 1.551 105 N HN 0.644 nan 8.380 nan 0.000 0.487 106 D N 3.485 123.682 120.400 -0.338 0.000 2.373 106 D HA 0.373 5.012 4.640 -0.002 0.000 0.227 106 D C 0.085 176.300 176.300 -0.141 0.000 1.091 106 D CA -0.030 53.837 54.000 -0.221 0.000 0.840 106 D CB 1.320 42.045 40.800 -0.124 0.000 1.060 106 D HN 0.468 nan 8.370 nan 0.000 0.502 107 I N 1.993 122.453 120.570 -0.185 0.000 2.336 107 I HA 0.240 4.409 4.170 -0.002 0.000 0.292 107 I C 0.822 177.027 176.117 0.145 0.000 0.991 107 I CA -0.382 60.914 61.300 -0.006 0.000 1.227 107 I CB 1.543 39.481 38.000 -0.103 0.000 1.366 107 I HN 0.238 nan 8.210 nan 0.000 0.466 108 T N 3.187 117.944 114.554 0.338 0.000 2.888 108 T HA 0.736 5.085 4.350 -0.002 0.000 0.288 108 T C -0.566 174.515 174.700 0.635 0.000 1.063 108 T CA -0.947 61.385 62.100 0.388 0.000 1.010 108 T CB 2.489 71.502 68.868 0.241 0.000 1.214 108 T HN 0.568 nan 8.240 nan 0.000 0.533 109 M N 1.001 120.921 119.600 0.533 0.000 2.378 109 M HA 0.487 4.966 4.480 -0.002 0.000 0.289 109 M C -2.042 174.427 176.300 0.283 0.000 1.136 109 M CA -0.424 55.131 55.300 0.424 0.000 0.917 109 M CB 2.122 34.968 32.600 0.408 0.000 1.669 109 M HN 0.713 nan 8.290 nan 0.000 0.461 110 E N 3.301 123.660 120.200 0.265 0.000 2.302 110 E HA 0.496 4.845 4.350 -0.002 0.000 0.263 110 E C 0.212 176.884 176.600 0.119 0.000 0.897 110 E CA 0.317 56.834 56.400 0.195 0.000 0.809 110 E CB 1.783 31.619 29.700 0.227 0.000 1.270 110 E HN 1.020 nan 8.360 nan 0.000 0.410 111 G N 4.799 113.628 108.800 0.048 0.000 2.596 111 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.304 111 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.304 111 G C 0.335 175.194 174.900 -0.068 0.000 1.189 111 G CA 0.678 45.782 45.100 0.007 0.000 0.986 111 G HN 0.634 nan 8.290 nan 0.000 0.548 112 D N 0.658 121.011 120.400 -0.078 0.000 2.358 112 D HA 0.347 4.986 4.640 -0.002 0.000 0.224 112 D C 0.659 176.818 176.300 -0.234 0.000 1.123 112 D CA 0.876 54.786 54.000 -0.150 0.000 0.833 112 D CB -0.019 40.736 40.800 -0.074 0.000 0.946 112 D HN 0.468 nan 8.370 nan 0.000 0.505 113 T N 0.409 114.822 114.554 -0.236 0.000 2.841 113 T HA 0.431 4.779 4.350 -0.002 0.000 0.283 113 T C -0.759 173.712 174.700 -0.382 0.000 1.000 113 T CA -0.555 61.359 62.100 -0.311 0.000 0.977 113 T CB 1.046 69.739 68.868 -0.293 0.000 0.979 113 T HN -0.133 nan 8.240 nan 0.000 0.446 114 F N 2.268 122.110 119.950 -0.181 0.000 2.408 114 F HA 0.531 5.057 4.527 -0.002 0.000 0.344 114 F C -0.238 175.418 175.800 -0.241 0.000 1.112 114 F CA -1.022 56.946 58.000 -0.053 0.000 1.096 114 F CB 0.775 39.819 39.000 0.073 0.000 1.129 114 F HN 0.488 nan 8.300 nan 0.000 0.486 115 Y N 2.084 122.584 120.300 0.333 0.000 2.377 115 Y HA 0.401 4.950 4.550 -0.002 0.000 0.339 115 Y C 0.019 176.029 175.900 0.184 0.000 1.011 115 Y CA -0.892 57.334 58.100 0.211 0.000 1.093 115 Y CB 1.335 39.882 38.460 0.146 0.000 1.201 115 Y HN 0.453 nan 8.280 nan 0.000 0.455 116 N N 3.375 122.227 118.700 0.254 0.000 2.448 116 N HA 0.170 4.909 4.740 -0.002 0.000 0.279 116 N C -1.297 174.284 175.510 0.119 0.000 1.025 116 N CA -0.790 52.356 53.050 0.159 0.000 0.898 116 N CB 2.310 40.895 38.487 0.164 0.000 1.303 116 N HN 0.524 nan 8.380 nan 0.000 0.495 117 K N 2.979 123.407 120.400 0.047 0.000 2.299 117 K HA 0.329 4.648 4.320 -0.002 0.000 0.268 117 K C -1.073 175.496 176.600 -0.052 0.000 1.075 117 K CA -0.385 55.914 56.287 0.020 0.000 0.936 117 K CB 0.592 33.093 32.500 0.002 0.000 1.228 117 K HN 0.217 nan 8.250 nan 0.000 0.454 118 V N 4.640 124.547 119.914 -0.013 0.000 2.581 118 V HA 0.545 4.664 4.120 -0.002 0.000 0.303 118 V C -0.153 175.921 176.094 -0.033 0.000 1.041 118 V CA -0.971 61.292 62.300 -0.061 0.000 0.907 118 V CB 1.651 33.484 31.823 0.017 0.000 0.994 118 V HN 0.691 nan 8.190 nan 0.000 0.442 119 R N 2.741 123.200 120.500 -0.068 0.000 2.686 119 R HA 0.603 4.942 4.340 -0.002 0.000 0.283 119 R C -1.694 174.593 176.300 -0.022 0.000 0.978 119 R CA -0.590 55.480 56.100 -0.050 0.000 0.897 119 R CB 2.443 32.748 30.300 0.007 0.000 1.192 119 R HN 0.659 nan 8.270 nan 0.000 0.457 120 F N 2.776 122.533 119.950 -0.321 0.000 2.585 120 F HA 0.419 4.945 4.527 -0.002 0.000 0.319 120 F C -1.005 174.521 175.800 -0.458 0.000 1.165 120 F CA -0.450 57.421 58.000 -0.215 0.000 0.949 120 F CB 1.225 40.204 39.000 -0.035 0.000 1.218 120 F HN 0.407 nan 8.300 nan 0.000 0.453 121 H N 3.498 122.477 119.070 -0.152 0.000 2.679 121 H HA 0.694 5.249 4.556 -0.002 0.000 0.360 121 H C -0.413 174.862 175.328 -0.089 0.000 1.105 121 H CA -0.961 55.072 56.048 -0.024 0.000 1.196 121 H CB 2.056 31.781 29.762 -0.063 0.000 1.636 121 H HN 0.858 nan 8.280 nan 0.000 0.531 122 G N 1.096 110.012 108.800 0.193 0.000 2.638 122 G HA2 0.560 4.519 3.960 -0.002 0.000 0.302 122 G HA3 0.560 4.519 3.960 -0.002 0.000 0.302 122 G C -0.734 174.252 174.900 0.142 0.000 1.365 122 G CA -0.568 44.642 45.100 0.184 0.000 0.987 122 G HN 0.518 nan 8.290 nan 0.000 0.495 123 V N -1.030 118.882 119.914 -0.003 0.000 3.181 123 V HA 0.715 4.834 4.120 -0.002 0.000 0.308 123 V C 0.297 176.297 176.094 -0.158 0.000 1.214 123 V CA -1.106 61.181 62.300 -0.021 0.000 1.053 123 V CB 1.786 33.593 31.823 -0.027 0.000 1.069 123 V HN 0.796 nan 8.190 nan 0.000 0.441 124 N N -0.949 117.713 118.700 -0.062 0.000 2.708 124 N HA -0.201 4.537 4.740 -0.002 0.000 0.251 124 N C -0.644 174.818 175.510 -0.081 0.000 1.123 124 N CA 1.215 54.223 53.050 -0.070 0.000 0.739 124 N CB -1.623 36.808 38.487 -0.093 0.000 1.113 124 N HN 0.731 nan 8.380 nan 0.000 0.561 125 F N 1.194 121.155 119.950 0.019 0.000 2.504 125 F HA 0.241 4.767 4.527 -0.002 0.000 0.369 125 F C -1.330 174.476 175.800 0.009 0.000 1.082 125 F CA -1.752 56.249 58.000 0.001 0.000 1.216 125 F CB 0.277 39.249 39.000 -0.047 0.000 1.108 125 F HN -0.152 nan 8.300 nan 0.000 0.554 126 P HA 0.041 nan 4.420 nan 0.000 0.267 126 P C 0.107 177.462 177.300 0.092 0.000 1.205 126 P CA 0.206 63.374 63.100 0.114 0.000 0.765 126 P CB 0.927 32.680 31.700 0.089 0.000 0.828 127 A N 4.170 127.033 122.820 0.072 0.000 1.948 127 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 127 A C 1.493 179.089 177.584 0.020 0.000 1.177 127 A CA 1.689 53.759 52.037 0.054 0.000 0.636 127 A CB -0.731 18.299 19.000 0.050 0.000 0.815 127 A HN 0.556 nan 8.150 nan 0.000 0.449 128 N N -0.129 118.577 118.700 0.010 0.000 2.251 128 N HA 0.129 4.867 4.740 -0.002 0.000 0.217 128 N C 0.681 176.165 175.510 -0.043 0.000 1.124 128 N CA 0.623 53.664 53.050 -0.016 0.000 0.843 128 N CB 0.402 38.884 38.487 -0.008 0.000 1.024 128 N HN 0.424 nan 8.380 nan 0.000 0.501 129 G N 1.612 110.384 108.800 -0.046 0.000 2.616 129 G HA2 0.155 4.113 3.960 -0.002 0.000 0.268 129 G HA3 0.155 4.113 3.960 -0.002 0.000 0.268 129 G C -1.191 173.584 174.900 -0.209 0.000 1.213 129 G CA -0.796 44.237 45.100 -0.111 0.000 0.926 129 G HN -0.049 nan 8.290 nan 0.000 0.523 130 P HA -0.079 nan 4.420 nan 0.000 0.222 130 P C 1.801 178.878 177.300 -0.371 0.000 1.147 130 P CA 0.557 63.425 63.100 -0.386 0.000 0.790 130 P CB 0.213 31.582 31.700 -0.551 0.000 0.780 131 V N 0.098 119.755 119.914 -0.429 0.000 2.283 131 V HA -0.164 3.955 4.120 -0.002 0.000 0.243 131 V C 2.612 178.510 176.094 -0.325 0.000 1.039 131 V CA 1.666 63.686 62.300 -0.466 0.000 1.016 131 V CB -1.052 30.232 31.823 -0.899 0.000 0.650 131 V HN 0.014 nan 8.190 nan 0.000 0.449 132 M N -0.515 118.937 119.600 -0.246 0.000 2.476 132 M HA -0.014 4.464 4.480 -0.002 0.000 0.262 132 M C 1.786 178.019 176.300 -0.112 0.000 1.079 132 M CA 1.141 56.367 55.300 -0.122 0.000 1.104 132 M CB -0.910 31.670 32.600 -0.033 0.000 1.409 132 M HN 0.325 nan 8.290 nan 0.000 0.467 133 Q N 0.453 120.170 119.800 -0.138 0.000 2.319 133 Q HA 0.129 4.468 4.340 -0.002 0.000 0.202 133 Q C -0.075 175.840 176.000 -0.142 0.000 0.896 133 Q CA 0.039 55.770 55.803 -0.120 0.000 0.942 133 Q CB 0.252 28.925 28.738 -0.108 0.000 1.083 133 Q HN 0.440 nan 8.270 nan 0.000 0.510 134 K N 0.798 121.088 120.400 -0.183 0.000 3.257 134 K HA -0.190 4.129 4.320 -0.002 0.000 0.270 134 K C 0.049 176.542 176.600 -0.178 0.000 0.984 134 K CA 0.458 56.621 56.287 -0.207 0.000 0.739 134 K CB -0.855 31.525 32.500 -0.199 0.000 1.351 134 K HN 0.123 nan 8.250 nan 0.000 0.463 135 K N 0.380 120.667 120.400 -0.189 0.000 2.455 135 K HA 0.021 4.340 4.320 -0.002 0.000 0.206 135 K C 0.501 177.002 176.600 -0.165 0.000 1.027 135 K CA 0.262 56.455 56.287 -0.157 0.000 1.113 135 K CB 0.781 33.191 32.500 -0.150 0.000 0.850 135 K HN 0.451 nan 8.250 nan 0.000 0.503 136 T N -2.220 112.219 114.554 -0.192 0.000 2.922 136 T HA 0.373 4.722 4.350 -0.002 0.000 0.285 136 T C 1.119 175.734 174.700 -0.140 0.000 1.005 136 T CA -0.713 61.277 62.100 -0.183 0.000 1.061 136 T CB 1.344 70.073 68.868 -0.231 0.000 1.007 136 T HN -0.032 nan 8.240 nan 0.000 0.502 137 L N 0.609 121.766 121.223 -0.110 0.000 2.467 137 L HA 0.409 4.748 4.340 -0.002 0.000 0.213 137 L C 0.780 177.643 176.870 -0.012 0.000 1.053 137 L CA -0.001 54.811 54.840 -0.046 0.000 0.847 137 L CB -0.041 41.998 42.059 -0.032 0.000 1.075 137 L HN 0.885 nan 8.230 nan 0.000 0.479 138 K N -2.122 118.253 120.400 -0.040 0.000 2.772 138 K HA 0.191 4.510 4.320 -0.002 0.000 0.292 138 K C -2.154 174.454 176.600 0.013 0.000 1.049 138 K CA -0.871 55.433 56.287 0.028 0.000 0.846 138 K CB 0.215 32.788 32.500 0.121 0.000 1.514 138 K HN -0.209 nan 8.250 nan 0.000 0.373 139 W N 1.595 122.973 121.300 0.130 0.000 2.376 139 W HA 0.331 4.990 4.660 -0.002 0.000 0.322 139 W C 0.286 176.865 176.519 0.100 0.000 1.160 139 W CA -0.221 57.191 57.345 0.111 0.000 1.218 139 W CB 1.106 30.612 29.460 0.077 0.000 1.205 139 W HN 0.330 nan 8.180 nan 0.000 0.559 140 E N 2.462 122.877 120.200 0.359 0.000 2.345 140 E HA 0.243 4.592 4.350 -0.002 0.000 0.259 140 E C -1.927 174.776 176.600 0.173 0.000 1.117 140 E CA -1.589 54.951 56.400 0.233 0.000 0.913 140 E CB -0.152 29.658 29.700 0.182 0.000 1.057 140 E HN 0.034 nan 8.360 nan 0.000 0.432 141 P HA 0.010 nan 4.420 nan 0.000 0.271 141 P C -0.581 176.745 177.300 0.044 0.000 1.244 141 P CA 0.134 63.285 63.100 0.085 0.000 0.793 141 P CB 0.566 32.309 31.700 0.071 0.000 0.984 142 S N -1.709 114.010 115.700 0.032 0.000 2.656 142 S HA 0.685 5.154 4.470 -0.002 0.000 0.273 142 S C -1.265 173.371 174.600 0.060 0.000 1.168 142 S CA -0.641 57.560 58.200 0.002 0.000 0.817 142 S CB 1.238 64.372 63.200 -0.110 0.000 1.146 142 S HN 0.233 nan 8.310 nan 0.000 0.475 143 T N 1.388 115.975 114.554 0.054 0.000 2.930 143 T HA 0.432 4.781 4.350 -0.002 0.000 0.313 143 T C -0.960 173.802 174.700 0.104 0.000 1.019 143 T CA -0.417 61.745 62.100 0.104 0.000 1.004 143 T CB 1.102 70.036 68.868 0.110 0.000 0.987 143 T HN 0.712 nan 8.240 nan 0.000 0.456 144 E N 2.759 123.033 120.200 0.123 0.000 2.289 144 E HA 0.283 4.632 4.350 -0.002 0.000 0.278 144 E C -0.682 175.909 176.600 -0.014 0.000 1.032 144 E CA -0.732 55.706 56.400 0.063 0.000 0.854 144 E CB 0.508 30.290 29.700 0.136 0.000 1.046 144 E HN 0.127 nan 8.360 nan 0.000 0.409 145 K N 4.440 124.810 120.400 -0.049 0.000 2.253 145 K HA 0.273 4.591 4.320 -0.002 0.000 0.277 145 K C -0.483 175.903 176.600 -0.357 0.000 1.053 145 K CA -0.159 55.971 56.287 -0.262 0.000 0.892 145 K CB 0.914 33.355 32.500 -0.099 0.000 1.102 145 K HN 0.494 nan 8.250 nan 0.000 0.469 146 M N 4.782 123.947 119.600 -0.724 0.000 2.157 146 M HA 0.346 4.825 4.480 -0.002 0.000 0.354 146 M C -0.654 175.266 176.300 -0.632 0.000 1.170 146 M CA -0.669 54.236 55.300 -0.658 0.000 1.060 146 M CB 0.433 32.416 32.600 -1.029 0.000 1.615 146 M HN 0.652 nan 8.290 nan 0.000 0.460 147 Y N -0.103 119.918 120.300 -0.464 0.000 2.689 147 Y HA 0.747 5.296 4.550 -0.002 0.000 0.333 147 Y C -1.520 174.303 175.900 -0.127 0.000 1.208 147 Y CA -1.457 56.482 58.100 -0.269 0.000 1.055 147 Y CB 0.720 39.093 38.460 -0.144 0.000 1.304 147 Y HN 0.225 nan 8.280 nan 0.000 0.455 148 V N 2.764 122.677 119.914 -0.001 0.000 2.439 148 V HA 0.561 4.679 4.120 -0.002 0.000 0.282 148 V C -0.380 175.710 176.094 -0.007 0.000 1.039 148 V CA -0.626 61.617 62.300 -0.095 0.000 0.913 148 V CB 1.307 33.104 31.823 -0.044 0.000 0.983 148 V HN 0.770 nan 8.190 nan 0.000 0.460 149 R N 3.726 124.162 120.500 -0.106 0.000 2.483 149 R HA 0.328 4.667 4.340 -0.002 0.000 0.303 149 R C -0.407 175.874 176.300 -0.030 0.000 0.987 149 R CA -0.404 55.686 56.100 -0.016 0.000 0.881 149 R CB 0.681 30.955 30.300 -0.044 0.000 1.177 149 R HN 0.788 nan 8.270 nan 0.000 0.451 150 D N 3.487 123.887 120.400 -0.000 0.000 2.689 150 D HA -0.176 4.463 4.640 -0.002 0.000 0.237 150 D C 0.671 176.958 176.300 -0.022 0.000 1.148 150 D CA 2.141 56.136 54.000 -0.007 0.000 0.656 150 D CB -0.990 39.806 40.800 -0.008 0.000 1.050 150 D HN 1.079 nan 8.370 nan 0.000 0.426 151 G N -1.894 106.889 108.800 -0.027 0.000 2.168 151 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.263 151 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.263 151 G C 0.313 175.174 174.900 -0.065 0.000 0.977 151 G CA 0.433 45.510 45.100 -0.037 0.000 0.659 151 G HN 0.953 nan 8.290 nan 0.000 0.533 152 V N 1.047 120.906 119.914 -0.091 0.000 2.540 152 V HA 0.625 4.744 4.120 -0.002 0.000 0.302 152 V C 0.398 176.373 176.094 -0.199 0.000 1.035 152 V CA -1.023 61.205 62.300 -0.121 0.000 0.873 152 V CB 1.758 33.535 31.823 -0.076 0.000 0.992 152 V HN 0.432 nan 8.190 nan 0.000 0.428 153 L N 5.348 126.405 121.223 -0.278 0.000 2.513 153 L HA 0.404 4.743 4.340 -0.002 0.000 0.272 153 L C 0.261 177.045 176.870 -0.144 0.000 1.187 153 L CA 1.416 56.073 54.840 -0.306 0.000 0.895 153 L CB 0.495 42.230 42.059 -0.539 0.000 1.147 153 L HN 0.836 nan 8.230 nan 0.000 0.483 154 T N 3.871 118.237 114.554 -0.314 0.000 2.893 154 T HA 0.758 5.107 4.350 -0.002 0.000 0.291 154 T C -0.178 174.334 174.700 -0.314 0.000 1.028 154 T CA -0.318 61.564 62.100 -0.364 0.000 0.995 154 T CB 1.697 70.159 68.868 -0.676 0.000 1.051 154 T HN 0.841 nan 8.240 nan 0.000 0.470 155 G N 1.503 110.251 108.800 -0.087 0.000 2.626 155 G HA2 0.586 4.545 3.960 -0.002 0.000 0.304 155 G HA3 0.586 4.545 3.960 -0.002 0.000 0.304 155 G C -1.492 173.420 174.900 0.020 0.000 1.385 155 G CA -0.578 44.532 45.100 0.017 0.000 0.957 155 G HN 0.528 nan 8.290 nan 0.000 0.504 156 D N 1.369 121.820 120.400 0.084 0.000 2.256 156 D HA 0.610 5.249 4.640 -0.002 0.000 0.246 156 D C -0.016 176.312 176.300 0.047 0.000 1.042 156 D CA 0.051 54.108 54.000 0.096 0.000 0.841 156 D CB 2.313 43.219 40.800 0.177 0.000 1.223 156 D HN 0.295 nan 8.370 nan 0.000 0.470 157 I N 0.432 121.010 120.570 0.013 0.000 2.619 157 I HA 0.200 4.369 4.170 -0.002 0.000 0.292 157 I C -0.155 175.886 176.117 -0.127 0.000 1.100 157 I CA -0.771 60.478 61.300 -0.084 0.000 1.043 157 I CB 2.446 40.299 38.000 -0.244 0.000 1.239 157 I HN -0.010 nan 8.210 nan 0.000 0.420 158 T N 6.555 121.043 114.554 -0.110 0.000 2.794 158 T HA 0.426 4.775 4.350 -0.002 0.000 0.304 158 T C 0.073 174.678 174.700 -0.159 0.000 0.973 158 T CA -0.325 61.716 62.100 -0.097 0.000 0.972 158 T CB -0.059 68.781 68.868 -0.045 0.000 0.952 158 T HN 0.244 nan 8.240 nan 0.000 0.509 159 M N 2.549 122.012 119.600 -0.229 0.000 2.528 159 M HA 0.795 5.274 4.480 -0.002 0.000 0.318 159 M C -0.088 176.251 176.300 0.064 0.000 1.195 159 M CA -0.940 54.225 55.300 -0.225 0.000 1.000 159 M CB 1.686 33.863 32.600 -0.705 0.000 1.615 159 M HN 0.557 nan 8.290 nan 0.000 0.469 160 A N 2.431 125.410 122.820 0.265 0.000 2.517 160 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 160 A C -1.589 176.207 177.584 0.354 0.000 1.050 160 A CA -0.663 51.544 52.037 0.284 0.000 0.694 160 A CB 1.339 20.436 19.000 0.161 0.000 1.277 160 A HN 0.785 nan 8.150 nan 0.000 0.400 161 L N 2.430 123.758 121.223 0.174 0.000 2.282 161 L HA 0.461 4.800 4.340 -0.002 0.000 0.288 161 L C -0.232 176.677 176.870 0.066 0.000 1.033 161 L CA -0.845 53.970 54.840 -0.043 0.000 0.807 161 L CB 1.517 43.440 42.059 -0.227 0.000 1.209 161 L HN 0.762 nan 8.230 nan 0.000 0.423 162 L N 4.858 126.070 121.223 -0.019 0.000 2.380 162 L HA 0.412 4.751 4.340 -0.002 0.000 0.273 162 L C -0.499 176.250 176.870 -0.201 0.000 1.138 162 L CA 0.538 55.215 54.840 -0.272 0.000 0.832 162 L CB 0.483 42.445 42.059 -0.161 0.000 1.124 162 L HN 0.432 nan 8.230 nan 0.000 0.454 163 L N 2.614 123.693 121.223 -0.241 0.000 2.293 163 L HA 0.565 4.904 4.340 -0.002 0.000 0.264 163 L C 0.194 176.984 176.870 -0.134 0.000 1.029 163 L CA -1.137 53.611 54.840 -0.152 0.000 0.897 163 L CB 0.887 42.873 42.059 -0.122 0.000 1.497 163 L HN 0.559 nan 8.230 nan 0.000 0.495 164 E N -0.022 120.122 120.200 -0.094 0.000 2.369 164 E HA 0.253 4.601 4.350 -0.002 0.000 0.255 164 E C 0.459 177.025 176.600 -0.057 0.000 1.172 164 E CA 0.233 56.593 56.400 -0.066 0.000 0.932 164 E CB 0.312 29.982 29.700 -0.050 0.000 1.040 164 E HN 0.814 nan 8.360 nan 0.000 0.454 165 G N 1.966 110.744 108.800 -0.037 0.000 2.225 165 G HA2 -0.412 3.546 3.960 -0.002 0.000 0.267 165 G HA3 -0.412 3.546 3.960 -0.002 0.000 0.267 165 G C 0.450 175.338 174.900 -0.020 0.000 1.024 165 G CA 0.897 45.984 45.100 -0.022 0.000 0.784 165 G HN 0.782 nan 8.290 nan 0.000 0.507 166 N N -2.599 116.078 118.700 -0.039 0.000 2.725 166 N HA -0.065 4.674 4.740 -0.002 0.000 0.249 166 N C 0.486 175.975 175.510 -0.036 0.000 1.103 166 N CA 2.083 55.113 53.050 -0.032 0.000 0.707 166 N CB -1.172 37.333 38.487 0.030 0.000 1.043 166 N HN 1.931 nan 8.380 nan 0.000 0.553 167 A N -0.267 122.495 122.820 -0.096 0.000 2.294 167 A HA 0.721 5.040 4.320 -0.002 0.000 0.330 167 A C -0.400 177.076 177.584 -0.180 0.000 1.133 167 A CA -0.313 51.705 52.037 -0.033 0.000 0.836 167 A CB 0.725 19.723 19.000 -0.003 0.000 1.190 167 A HN 0.515 nan 8.150 nan 0.000 0.492 168 H N -1.205 117.912 119.070 0.078 0.000 2.679 168 H HA 0.539 5.094 4.556 -0.002 0.000 0.367 168 H C -1.722 173.720 175.328 0.189 0.000 1.162 168 H CA -0.063 56.051 56.048 0.111 0.000 1.181 168 H CB 1.670 31.487 29.762 0.092 0.000 1.693 168 H HN 0.624 nan 8.280 nan 0.000 0.538 169 Y N 2.235 122.632 120.300 0.161 0.000 2.338 169 Y HA 0.383 4.932 4.550 -0.002 0.000 0.328 169 Y C -0.789 175.237 175.900 0.209 0.000 0.965 169 Y CA -1.029 57.161 58.100 0.151 0.000 1.208 169 Y CB 0.521 39.037 38.460 0.093 0.000 1.132 169 Y HN 0.496 nan 8.280 nan 0.000 0.469 170 R N 4.093 124.600 120.500 0.010 0.000 2.490 170 R HA 0.480 4.818 4.340 -0.002 0.000 0.278 170 R C -1.021 175.169 176.300 -0.183 0.000 1.069 170 R CA -0.242 55.830 56.100 -0.047 0.000 1.080 170 R CB 1.147 31.452 30.300 0.008 0.000 1.030 170 R HN 0.792 nan 8.270 nan 0.000 0.491 171 C N 2.155 121.388 119.300 -0.112 0.000 2.701 171 C HA 0.354 4.813 4.460 -0.002 0.000 0.336 171 C C -1.483 173.440 174.990 -0.112 0.000 1.123 171 C CA -0.702 58.172 59.018 -0.239 0.000 1.326 171 C CB 1.506 29.013 27.740 -0.387 0.000 1.833 171 C HN 0.699 nan 8.230 nan 0.000 0.473 172 D N 3.843 124.196 120.400 -0.079 0.000 2.233 172 D HA 0.527 5.165 4.640 -0.002 0.000 0.240 172 D C -0.756 175.631 176.300 0.145 0.000 1.074 172 D CA 0.095 54.096 54.000 0.002 0.000 0.838 172 D CB 1.033 41.823 40.800 -0.016 0.000 1.124 172 D HN 0.344 nan 8.370 nan 0.000 0.475 173 F N 1.440 121.275 119.950 -0.192 0.000 2.443 173 F HA 0.459 4.986 4.527 -0.001 0.000 0.335 173 F C 0.711 176.418 175.800 -0.155 0.000 1.104 173 F CA -0.960 56.914 58.000 -0.210 0.000 1.013 173 F CB 1.356 40.198 39.000 -0.264 0.000 1.136 173 F HN 0.110 nan 8.300 nan 0.000 0.470 174 R N 1.603 122.085 120.500 -0.030 0.000 2.502 174 R HA 0.586 4.925 4.340 -0.002 0.000 0.298 174 R C -1.715 174.484 176.300 -0.168 0.000 1.018 174 R CA -0.253 55.807 56.100 -0.065 0.000 0.899 174 R CB 1.335 31.602 30.300 -0.055 0.000 1.181 174 R HN 0.698 nan 8.270 nan 0.000 0.444 175 T N 3.015 117.437 114.554 -0.221 0.000 2.829 175 T HA 0.371 4.719 4.350 -0.002 0.000 0.280 175 T C -0.636 173.779 174.700 -0.476 0.000 0.999 175 T CA -0.634 61.219 62.100 -0.411 0.000 0.983 175 T CB 1.679 70.153 68.868 -0.656 0.000 0.968 175 T HN 0.640 nan 8.240 nan 0.000 0.446 176 T N 0.876 115.196 114.554 -0.389 0.000 2.779 176 T HA 0.640 4.989 4.350 -0.002 0.000 0.280 176 T C -1.092 173.492 174.700 -0.193 0.000 0.987 176 T CA -0.760 61.192 62.100 -0.248 0.000 0.966 176 T CB 0.370 69.172 68.868 -0.110 0.000 0.933 176 T HN 0.434 nan 8.240 nan 0.000 0.442 177 Y N 1.568 121.957 120.300 0.147 0.000 2.331 177 Y HA 0.561 5.110 4.550 -0.002 0.000 0.338 177 Y C 0.561 176.619 175.900 0.263 0.000 0.992 177 Y CA -1.036 57.265 58.100 0.335 0.000 1.121 177 Y CB 1.804 40.501 38.460 0.395 0.000 1.184 177 Y HN 0.510 nan 8.280 nan 0.000 0.469 178 K N 2.489 123.193 120.400 0.507 0.000 2.545 178 K HA 0.717 5.036 4.320 -0.002 0.000 0.252 178 K C -0.761 176.054 176.600 0.358 0.000 0.948 178 K CA -0.837 55.668 56.287 0.363 0.000 0.827 178 K CB 2.081 34.698 32.500 0.195 0.000 1.128 178 K HN 0.745 nan 8.250 nan 0.000 0.429 179 A N 2.664 125.645 122.820 0.267 0.000 2.445 179 A HA 0.097 4.416 4.320 -0.002 0.000 0.242 179 A C 0.788 178.387 177.584 0.024 0.000 1.075 179 A CA -0.044 51.998 52.037 0.008 0.000 0.777 179 A CB 0.329 19.137 19.000 -0.321 0.000 1.013 179 A HN 0.841 nan 8.150 nan 0.000 0.493 180 K N 0.665 121.053 120.400 -0.020 0.000 2.097 180 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 180 K C 0.793 177.373 176.600 -0.032 0.000 1.050 180 K CA 1.379 57.652 56.287 -0.023 0.000 0.938 180 K CB 0.019 32.491 32.500 -0.047 0.000 0.718 180 K HN 0.846 nan 8.250 nan 0.000 0.442 181 E N 2.059 122.220 120.200 -0.064 0.000 2.289 181 E HA 0.046 4.395 4.350 -0.002 0.000 0.278 181 E C -0.935 175.639 176.600 -0.044 0.000 1.032 181 E CA -0.331 56.035 56.400 -0.057 0.000 0.854 181 E CB 0.705 30.358 29.700 -0.078 0.000 1.046 181 E HN -0.024 nan 8.360 nan 0.000 0.409 182 K N 2.195 122.582 120.400 -0.022 0.000 2.202 182 K HA 0.283 4.602 4.320 -0.002 0.000 0.264 182 K C 0.710 177.302 176.600 -0.013 0.000 1.010 182 K CA 0.479 56.762 56.287 -0.006 0.000 0.940 182 K CB 0.911 33.410 32.500 -0.002 0.000 0.983 182 K HN 0.860 nan 8.250 nan 0.000 0.475 183 G N 0.132 108.932 108.800 0.001 0.000 2.195 183 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.246 183 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.246 183 G C 0.125 175.018 174.900 -0.010 0.000 0.984 183 G CA -0.111 44.987 45.100 -0.004 0.000 0.633 183 G HN 0.398 nan 8.290 nan 0.000 0.525 184 V N 2.402 122.299 119.914 -0.027 0.000 2.540 184 V HA 0.176 4.295 4.120 -0.002 0.000 0.297 184 V C 1.312 177.435 176.094 0.048 0.000 1.024 184 V CA 0.235 62.490 62.300 -0.075 0.000 1.105 184 V CB 1.372 33.012 31.823 -0.304 0.000 0.938 184 V HN 0.399 nan 8.190 nan 0.000 0.482 185 K N 5.376 125.786 120.400 0.016 0.000 2.436 185 K HA 0.168 4.487 4.320 -0.002 0.000 0.282 185 K C -0.436 176.223 176.600 0.098 0.000 1.044 185 K CA -0.229 56.082 56.287 0.040 0.000 1.028 185 K CB 0.194 32.694 32.500 0.001 0.000 0.919 185 K HN 0.541 nan 8.250 nan 0.000 0.474 186 L N 7.337 128.586 121.223 0.043 0.000 2.397 186 L HA 0.260 4.598 4.340 -0.002 0.000 0.271 186 L C -1.503 175.337 176.870 -0.050 0.000 1.148 186 L CA -1.714 53.091 54.840 -0.058 0.000 0.825 186 L CB 0.760 42.753 42.059 -0.110 0.000 1.117 186 L HN 0.628 nan 8.230 nan 0.000 0.456 187 P HA 0.227 nan 4.420 nan 0.000 0.278 187 P C -0.339 176.987 177.300 0.043 0.000 1.266 187 P CA -0.379 62.710 63.100 -0.018 0.000 0.807 187 P CB 1.030 32.725 31.700 -0.007 0.000 1.094 188 G N -0.894 107.960 108.800 0.089 0.000 2.535 188 G HA2 0.248 4.207 3.960 -0.002 0.000 0.303 188 G HA3 0.248 4.207 3.960 -0.002 0.000 0.303 188 G C -1.139 173.893 174.900 0.220 0.000 1.237 188 G CA -0.703 44.477 45.100 0.133 0.000 0.986 188 G HN 0.472 nan 8.290 nan 0.000 0.494 189 Y N 2.353 122.686 120.300 0.056 0.000 2.802 189 Y HA 0.194 4.743 4.550 -0.002 0.000 0.333 189 Y C 1.115 176.960 175.900 -0.093 0.000 1.244 189 Y CA 0.898 58.970 58.100 -0.046 0.000 1.558 189 Y CB -0.079 38.327 38.460 -0.089 0.000 1.233 189 Y HN 0.699 nan 8.280 nan 0.000 0.547 190 H N 3.405 122.133 119.070 -0.569 0.000 2.928 190 H HA 0.479 5.034 4.556 -0.002 0.000 0.285 190 H C -1.937 172.789 175.328 -1.003 0.000 1.438 190 H CA -1.239 54.458 56.048 -0.585 0.000 1.176 190 H CB 0.778 30.419 29.762 -0.200 0.000 1.864 190 H HN 0.452 nan 8.280 nan 0.000 0.567 191 F N -0.671 119.104 119.950 -0.291 0.000 2.593 191 F HA 0.608 5.135 4.527 -0.000 0.000 0.320 191 F C -0.438 175.066 175.800 -0.494 0.000 1.060 191 F CA -1.072 56.635 58.000 -0.488 0.000 0.940 191 F CB 2.367 40.977 39.000 -0.650 0.000 1.268 191 F HN 0.296 nan 8.300 nan 0.000 0.475 192 V N 1.565 121.363 119.914 -0.194 0.000 2.488 192 V HA 0.287 4.406 4.120 -0.002 0.000 0.293 192 V C -1.162 174.784 176.094 -0.247 0.000 1.027 192 V CA -0.844 61.288 62.300 -0.280 0.000 0.862 192 V CB 1.507 33.131 31.823 -0.332 0.000 1.008 192 V HN 0.608 nan 8.190 nan 0.000 0.428 193 D N 3.424 123.728 120.400 -0.160 0.000 2.345 193 D HA 0.441 5.080 4.640 -0.002 0.000 0.247 193 D C -0.173 175.953 176.300 -0.290 0.000 1.108 193 D CA 0.195 54.141 54.000 -0.090 0.000 0.894 193 D CB 0.718 41.508 40.800 -0.017 0.000 1.203 193 D HN 0.524 nan 8.370 nan 0.000 0.430 194 H N -0.134 118.886 119.070 -0.083 0.000 2.865 194 H HA 0.508 5.063 4.556 -0.002 0.000 0.372 194 H C -0.875 174.415 175.328 -0.062 0.000 1.173 194 H CA -0.723 55.267 56.048 -0.096 0.000 1.147 194 H CB 2.301 31.996 29.762 -0.112 0.000 1.805 194 H HN 0.326 nan 8.280 nan 0.000 0.553 195 C N 3.910 123.274 119.300 0.107 0.000 2.789 195 C HA 0.451 4.910 4.460 -0.002 0.000 0.367 195 C C -0.642 174.417 174.990 0.115 0.000 1.062 195 C CA -0.490 58.596 59.018 0.113 0.000 1.297 195 C CB -0.931 26.886 27.740 0.129 0.000 1.794 195 C HN 0.749 nan 8.230 nan 0.000 0.474 196 I N 5.637 126.287 120.570 0.133 0.000 2.441 196 I HA 0.712 4.881 4.170 -0.002 0.000 0.295 196 I C -0.739 175.525 176.117 0.246 0.000 0.994 196 I CA 0.096 61.487 61.300 0.150 0.000 1.144 196 I CB 1.479 39.546 38.000 0.112 0.000 1.314 196 I HN 0.795 nan 8.210 nan 0.000 0.445 197 E N 7.026 127.390 120.200 0.275 0.000 2.366 197 E HA 0.413 4.762 4.350 -0.002 0.000 0.278 197 E C -1.297 175.471 176.600 0.280 0.000 0.923 197 E CA -0.788 55.783 56.400 0.285 0.000 0.761 197 E CB 2.463 32.326 29.700 0.271 0.000 1.231 197 E HN 0.449 nan 8.360 nan 0.000 0.443 198 I N 3.261 123.985 120.570 0.258 0.000 2.308 198 I HA 0.058 4.227 4.170 -0.002 0.000 0.293 198 I C 1.071 177.296 176.117 0.180 0.000 1.078 198 I CA -0.158 61.282 61.300 0.234 0.000 1.292 198 I CB 0.439 38.596 38.000 0.262 0.000 1.423 198 I HN 0.534 nan 8.210 nan 0.000 0.493 199 L N 4.929 126.231 121.223 0.132 0.000 2.141 199 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 199 L C 0.810 177.684 176.870 0.006 0.000 1.094 199 L CA 0.743 55.618 54.840 0.058 0.000 0.763 199 L CB -0.441 41.629 42.059 0.018 0.000 0.908 199 L HN 0.771 nan 8.230 nan 0.000 0.437 200 S N -1.477 114.221 115.700 -0.003 0.000 2.595 200 S HA 0.580 5.048 4.470 -0.002 0.000 0.270 200 S C -1.138 173.389 174.600 -0.121 0.000 1.145 200 S CA -0.979 57.145 58.200 -0.126 0.000 0.825 200 S CB 1.951 65.065 63.200 -0.144 0.000 1.107 200 S HN 0.383 nan 8.310 nan 0.000 0.461 201 H N -1.558 117.363 119.070 -0.249 0.000 3.060 201 H HA 0.660 5.215 4.556 -0.002 0.000 0.330 201 H C -1.626 173.459 175.328 -0.405 0.000 1.305 201 H CA -0.721 55.094 56.048 -0.389 0.000 1.209 201 H CB 0.077 29.455 29.762 -0.640 0.000 1.913 201 H HN 0.663 nan 8.280 nan 0.000 0.534 202 D N 0.742 120.989 120.400 -0.255 0.000 2.411 202 D HA 0.132 4.771 4.640 -0.002 0.000 0.251 202 D C 0.678 176.859 176.300 -0.200 0.000 1.201 202 D CA -0.736 53.131 54.000 -0.220 0.000 0.996 202 D CB 1.105 41.813 40.800 -0.153 0.000 1.101 202 D HN 0.735 nan 8.370 nan 0.000 0.504 203 K N -0.548 119.764 120.400 -0.147 0.000 2.077 203 K HA -0.183 4.136 4.320 -0.002 0.000 0.213 203 K C 0.566 177.123 176.600 -0.071 0.000 1.051 203 K CA 1.766 57.995 56.287 -0.097 0.000 0.929 203 K CB -0.169 32.294 32.500 -0.062 0.000 0.715 203 K HN 0.432 nan 8.250 nan 0.000 0.451 204 D N -0.869 119.501 120.400 -0.050 0.000 2.388 204 D HA 0.062 4.700 4.640 -0.002 0.000 0.221 204 D C -0.655 175.717 176.300 0.121 0.000 1.133 204 D CA -0.107 53.921 54.000 0.048 0.000 0.831 204 D CB 0.150 40.951 40.800 0.003 0.000 0.962 204 D HN 0.162 nan 8.370 nan 0.000 0.502 205 Y N -0.020 120.179 120.300 -0.170 0.000 3.589 205 Y HA -0.275 4.274 4.550 -0.002 0.000 0.218 205 Y C 1.292 177.015 175.900 -0.293 0.000 1.234 205 Y CA 0.037 57.932 58.100 -0.342 0.000 1.576 205 Y CB -2.540 35.615 38.460 -0.507 0.000 1.487 205 Y HN 0.146 nan 8.280 nan 0.000 0.616 206 N N 0.534 119.188 118.700 -0.076 0.000 2.446 206 N HA 0.017 4.756 4.740 -0.002 0.000 0.179 206 N C 0.219 175.689 175.510 -0.067 0.000 1.054 206 N CA 0.807 53.834 53.050 -0.038 0.000 0.905 206 N CB 0.252 38.724 38.487 -0.026 0.000 0.973 206 N HN 0.462 nan 8.380 nan 0.000 0.448 207 K N 0.797 121.119 120.400 -0.130 0.000 2.578 207 K HA 0.474 4.793 4.320 -0.002 0.000 0.250 207 K C -1.337 175.148 176.600 -0.192 0.000 0.955 207 K CA -0.360 55.849 56.287 -0.130 0.000 0.825 207 K CB 2.931 35.371 32.500 -0.100 0.000 1.151 207 K HN -0.289 nan 8.250 nan 0.000 0.432 208 V N 2.568 122.359 119.914 -0.205 0.000 2.789 208 V HA 0.376 4.495 4.120 -0.002 0.000 0.311 208 V C -0.717 175.318 176.094 -0.098 0.000 1.073 208 V CA -0.967 61.210 62.300 -0.206 0.000 0.921 208 V CB 2.134 33.695 31.823 -0.437 0.000 1.009 208 V HN 0.605 nan 8.190 nan 0.000 0.426 209 K N 3.528 123.902 120.400 -0.043 0.000 2.293 209 K HA 0.644 4.963 4.320 -0.002 0.000 0.267 209 K C -1.423 175.217 176.600 0.066 0.000 1.010 209 K CA -0.548 55.737 56.287 -0.003 0.000 0.875 209 K CB 1.318 33.808 32.500 -0.015 0.000 1.106 209 K HN 0.516 nan 8.250 nan 0.000 0.450 210 L N 4.830 126.110 121.223 0.094 0.000 2.334 210 L HA 0.530 4.869 4.340 -0.002 0.000 0.272 210 L C -1.516 175.486 176.870 0.219 0.000 1.020 210 L CA -0.553 54.392 54.840 0.176 0.000 0.812 210 L CB 1.229 43.406 42.059 0.197 0.000 1.264 210 L HN 0.648 nan 8.230 nan 0.000 0.439 211 Y N 2.616 122.973 120.300 0.095 0.000 2.534 211 Y HA 0.611 5.160 4.550 -0.002 0.000 0.345 211 Y C -1.288 174.675 175.900 0.105 0.000 1.031 211 Y CA -0.727 57.416 58.100 0.071 0.000 1.022 211 Y CB 1.499 39.996 38.460 0.063 0.000 1.292 211 Y HN 0.726 nan 8.280 nan 0.000 0.459 212 E N 3.533 123.288 120.200 -0.740 0.000 2.343 212 E HA 0.260 4.609 4.350 -0.002 0.000 0.278 212 E C -2.251 173.982 176.600 -0.612 0.000 0.910 212 E CA -0.747 55.359 56.400 -0.490 0.000 0.757 212 E CB 1.482 31.094 29.700 -0.145 0.000 1.218 212 E HN 0.766 nan 8.360 nan 0.000 0.435 213 H N 1.765 120.597 119.070 -0.398 0.000 2.589 213 H HA 0.758 5.313 4.556 -0.002 0.000 0.351 213 H C -1.928 173.351 175.328 -0.081 0.000 1.074 213 H CA -0.311 55.618 56.048 -0.198 0.000 1.203 213 H CB 1.604 31.335 29.762 -0.052 0.000 1.558 213 H HN 0.552 nan 8.280 nan 0.000 0.522 214 A N 4.258 127.070 122.820 -0.014 0.000 2.486 214 A HA 0.682 5.001 4.320 -0.002 0.000 0.300 214 A C -1.612 175.837 177.584 -0.225 0.000 1.048 214 A CA -0.524 51.363 52.037 -0.250 0.000 0.696 214 A CB 1.432 20.271 19.000 -0.268 0.000 1.278 214 A HN 0.441 nan 8.150 nan 0.000 0.405 215 V N 1.235 120.976 119.914 -0.288 0.000 2.623 215 V HA 0.698 4.817 4.120 -0.002 0.000 0.304 215 V C 0.419 176.404 176.094 -0.182 0.000 1.054 215 V CA -0.356 61.838 62.300 -0.177 0.000 0.882 215 V CB 1.550 33.300 31.823 -0.121 0.000 1.002 215 V HN 1.453 nan 8.190 nan 0.000 0.424 216 A N 3.856 126.486 122.820 -0.318 0.000 2.316 216 A HA 0.904 5.223 4.320 -0.002 0.000 0.284 216 A C -0.326 177.174 177.584 -0.139 0.000 1.115 216 A CA 0.106 51.875 52.037 -0.448 0.000 0.812 216 A CB 0.341 18.590 19.000 -1.252 0.000 1.064 216 A HN 1.477 nan 8.150 nan 0.000 0.489 217 H N -2.447 116.598 119.070 -0.041 0.000 2.918 217 H HA 0.592 5.147 4.556 -0.001 0.000 0.303 217 H C -0.400 175.111 175.328 0.305 0.000 1.380 217 H CA -0.122 55.978 56.048 0.087 0.000 1.134 217 H CB 0.735 30.528 29.762 0.051 0.000 1.842 217 H HN 0.168 nan 8.280 nan 0.000 0.533 218 S N 0.079 116.085 115.700 0.511 0.000 2.575 218 S HA 0.470 4.939 4.470 -0.002 0.000 0.237 218 S C 0.897 175.818 174.600 0.535 0.000 0.975 218 S CA 0.008 58.537 58.200 0.549 0.000 0.960 218 S CB -0.236 63.232 63.200 0.446 0.000 0.822 218 S HN 1.142 nan 8.310 nan 0.000 0.472 219 G N 1.846 110.929 108.800 0.472 0.000 2.806 219 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.236 219 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.236 219 G C -0.357 174.553 174.900 0.016 0.000 1.387 219 G CA -0.783 44.294 45.100 -0.038 0.000 0.884 219 G HN 0.396 nan 8.290 nan 0.000 0.560 220 L N 1.619 122.803 121.223 -0.065 0.000 2.483 220 L HA 0.200 4.539 4.340 -0.002 0.000 0.275 220 L C 0.081 176.963 176.870 0.020 0.000 1.220 220 L CA -0.500 54.323 54.840 -0.029 0.000 0.833 220 L CB 0.533 42.564 42.059 -0.046 0.000 1.102 220 L HN 0.674 nan 8.230 nan 0.000 0.490 221 P HA 0.067 nan 4.420 nan 0.000 0.245 221 P C -0.072 177.224 177.300 -0.006 0.000 1.199 221 P CA -0.041 63.056 63.100 -0.005 0.000 0.807 221 P CB 0.281 31.978 31.700 -0.005 0.000 1.002 222 D N 0.000 120.406 120.400 0.010 0.000 6.856 222 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 222 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 222 D CB 0.000 40.802 40.800 0.004 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683