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 2ddc_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSVITSEMKI EVRMEGAVNG HKFVITGKGS GQPFEGIQNV DLTVIEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFVK YPEEIVDYFK QSFPEGYSWE RSMSYEDGGI DATA SEQUENCE CLATNNITMK KDGSNCFVNE IRFDGVNFPA NGPVMQRKTV KWESSTEKMY DATA SEQUENCE VRDGVLKGDV NMALLLQGGG HYRCDFRTTY KAKKVVQLPD YHFVDHLMEI DATA SEQUENCE TSHDKDYNKV KLYEHAKAHS GLPRLAK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 S N 2.386 118.121 115.700 0.058 0.000 2.525 2 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 2 S C 0.688 175.351 174.600 0.105 0.000 1.234 2 S CA 0.144 58.401 58.200 0.095 0.000 1.058 2 S CB 1.626 64.906 63.200 0.133 0.000 0.983 2 S HN 1.622 nan 8.310 nan 0.000 0.495 3 V N 3.550 123.531 119.914 0.111 0.000 3.483 3 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 3 V C 0.314 176.447 176.094 0.066 0.000 1.389 3 V CA -0.417 61.933 62.300 0.084 0.000 1.101 3 V CB -0.532 31.335 31.823 0.073 0.000 0.971 3 V HN 0.683 nan 8.190 nan 0.000 0.434 4 I N 1.790 122.415 120.570 0.091 0.000 2.634 4 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 4 I C 0.535 176.700 176.117 0.080 0.000 1.124 4 I CA 1.140 62.442 61.300 0.004 0.000 1.417 4 I CB 0.884 38.840 38.000 -0.073 0.000 1.396 4 I HN 0.322 nan 8.210 nan 0.000 0.571 5 T N 2.365 116.899 114.554 -0.034 0.000 2.916 5 T HA 0.240 4.590 4.350 -0.000 0.000 0.292 5 T C 1.112 175.824 174.700 0.019 0.000 1.064 5 T CA -0.023 62.143 62.100 0.110 0.000 1.011 5 T CB 1.326 70.236 68.868 0.070 0.000 1.152 5 T HN 0.755 nan 8.240 nan 0.000 0.510 6 S N 1.684 117.528 115.700 0.240 0.000 2.400 6 S HA -0.017 4.453 4.470 -0.000 0.000 0.232 6 S C 0.375 175.043 174.600 0.114 0.000 1.025 6 S CA 0.975 59.309 58.200 0.225 0.000 0.993 6 S CB -0.371 63.009 63.200 0.301 0.000 0.808 6 S HN 0.745 nan 8.310 nan 0.000 0.478 7 E N 0.560 120.813 120.200 0.088 0.000 2.216 7 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 7 E C -1.221 175.418 176.600 0.066 0.000 0.880 7 E CA -0.153 56.298 56.400 0.085 0.000 0.765 7 E CB 1.726 31.468 29.700 0.071 0.000 1.174 7 E HN 0.393 nan 8.360 nan 0.000 0.417 8 M N 1.892 121.565 119.600 0.121 0.000 2.518 8 M HA 0.428 4.908 4.480 -0.000 0.000 0.300 8 M C -0.574 175.826 176.300 0.166 0.000 1.175 8 M CA -0.892 54.461 55.300 0.090 0.000 0.890 8 M CB 2.500 35.133 32.600 0.056 0.000 1.710 8 M HN 0.116 nan 8.290 nan 0.000 0.453 9 K N 1.397 121.849 120.400 0.086 0.000 2.090 9 K HA 0.765 5.085 4.320 -0.000 0.000 0.250 9 K C -1.071 175.665 176.600 0.226 0.000 1.004 9 K CA -0.320 56.038 56.287 0.118 0.000 0.919 9 K CB 1.306 33.839 32.500 0.054 0.000 1.045 9 K HN 0.499 nan 8.250 nan 0.000 0.471 10 I N 0.988 121.679 120.570 0.201 0.000 2.582 10 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 10 I C -0.865 175.357 176.117 0.174 0.000 1.066 10 I CA -0.557 60.897 61.300 0.257 0.000 1.053 10 I CB 2.246 40.386 38.000 0.234 0.000 1.241 10 I HN 0.496 nan 8.210 nan 0.000 0.421 11 E N 4.926 125.239 120.200 0.189 0.000 2.246 11 E HA 0.619 4.968 4.350 -0.000 0.000 0.266 11 E C -1.426 175.277 176.600 0.171 0.000 0.880 11 E CA -0.665 55.823 56.400 0.147 0.000 0.762 11 E CB 3.183 32.953 29.700 0.116 0.000 1.180 11 E HN 0.434 nan 8.360 nan 0.000 0.416 12 V N 0.500 120.517 119.914 0.171 0.000 3.007 12 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 12 V C -0.895 175.317 176.094 0.197 0.000 1.120 12 V CA -0.941 61.485 62.300 0.209 0.000 0.980 12 V CB 2.170 34.184 31.823 0.318 0.000 1.033 12 V HN 0.696 nan 8.190 nan 0.000 0.429 13 R N 3.817 124.427 120.500 0.183 0.000 2.510 13 R HA 0.657 4.997 4.340 -0.000 0.000 0.294 13 R C -1.499 174.891 176.300 0.150 0.000 1.056 13 R CA -0.579 55.617 56.100 0.161 0.000 0.918 13 R CB 1.960 32.320 30.300 0.099 0.000 1.187 13 R HN 1.061 nan 8.270 nan 0.000 0.437 14 M N 3.578 123.302 119.600 0.207 0.000 2.311 14 M HA 0.407 4.887 4.480 -0.000 0.000 0.325 14 M C -1.419 174.930 176.300 0.081 0.000 1.061 14 M CA -0.389 54.996 55.300 0.140 0.000 0.957 14 M CB 1.885 34.598 32.600 0.188 0.000 1.646 14 M HN 0.721 nan 8.290 nan 0.000 0.434 15 E N 3.144 123.318 120.200 -0.042 0.000 2.272 15 E HA 0.805 5.155 4.350 -0.000 0.000 0.269 15 E C -1.063 175.347 176.600 -0.317 0.000 0.877 15 E CA -0.616 55.681 56.400 -0.172 0.000 0.755 15 E CB 2.321 31.959 29.700 -0.104 0.000 1.192 15 E HN 0.948 nan 8.360 nan 0.000 0.422 16 G N 1.415 109.804 108.800 -0.685 0.000 2.428 16 G HA2 0.671 4.631 3.960 -0.000 0.000 0.305 16 G HA3 0.671 4.631 3.960 -0.000 0.000 0.305 16 G C -1.683 172.790 174.900 -0.712 0.000 1.260 16 G CA -0.161 44.580 45.100 -0.598 0.000 0.853 16 G HN 0.731 nan 8.290 nan 0.000 0.480 17 A N -1.387 121.311 122.820 -0.203 0.000 2.566 17 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 17 A C -1.638 176.123 177.584 0.294 0.000 1.059 17 A CA -0.418 51.690 52.037 0.119 0.000 0.691 17 A CB 1.859 20.887 19.000 0.047 0.000 1.282 17 A HN 1.652 nan 8.150 nan 0.000 0.401 18 V N 2.464 122.570 119.914 0.319 0.000 2.483 18 V HA 0.398 4.517 4.120 -0.000 0.000 0.297 18 V C 0.047 176.241 176.094 0.166 0.000 1.027 18 V CA -0.552 61.798 62.300 0.084 0.000 0.855 18 V CB 1.305 32.751 31.823 -0.628 0.000 0.995 18 V HN 1.018 nan 8.190 nan 0.000 0.424 19 N N 3.903 122.711 118.700 0.181 0.000 2.721 19 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 19 N C 1.174 176.785 175.510 0.168 0.000 1.072 19 N CA 1.914 55.066 53.050 0.171 0.000 0.710 19 N CB -1.028 37.566 38.487 0.179 0.000 0.993 19 N HN 1.525 nan 8.380 nan 0.000 0.547 20 G N -1.671 107.223 108.800 0.158 0.000 2.199 20 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 20 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 20 G C -0.100 174.910 174.900 0.183 0.000 0.982 20 G CA 0.565 45.748 45.100 0.138 0.000 0.632 20 G HN 0.853 nan 8.290 nan 0.000 0.529 21 H N 1.847 121.027 119.070 0.184 0.000 2.782 21 H HA 0.586 5.143 4.556 0.002 0.000 0.285 21 H C 0.761 176.289 175.328 0.333 0.000 1.093 21 H CA -0.191 56.005 56.048 0.246 0.000 1.410 21 H CB 0.331 30.277 29.762 0.307 0.000 1.439 21 H HN 0.301 nan 8.280 nan 0.000 0.469 22 K N 4.958 125.304 120.400 -0.090 0.000 2.202 22 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 22 K C -0.896 175.758 176.600 0.089 0.000 1.010 22 K CA -0.292 55.968 56.287 -0.045 0.000 0.940 22 K CB 0.887 33.328 32.500 -0.099 0.000 0.983 22 K HN 0.532 nan 8.250 nan 0.000 0.475 23 F N -2.539 117.443 119.950 0.054 0.000 2.719 23 F HA 0.559 5.087 4.527 0.001 0.000 0.309 23 F C -1.619 174.243 175.800 0.103 0.000 1.138 23 F CA -1.317 56.745 58.000 0.103 0.000 0.943 23 F CB 0.934 40.067 39.000 0.221 0.000 1.304 23 F HN 0.107 nan 8.300 nan 0.000 0.445 24 V N 2.930 123.021 119.914 0.295 0.000 2.686 24 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 24 V C -0.680 175.599 176.094 0.309 0.000 1.065 24 V CA -0.637 61.784 62.300 0.201 0.000 0.894 24 V CB 1.897 33.783 31.823 0.106 0.000 1.004 24 V HN 0.764 nan 8.190 nan 0.000 0.424 25 I N 3.998 124.772 120.570 0.340 0.000 2.533 25 I HA 0.647 4.817 4.170 -0.000 0.000 0.290 25 I C 0.018 176.308 176.117 0.290 0.000 1.056 25 I CA -0.318 61.194 61.300 0.353 0.000 1.057 25 I CB 2.665 40.980 38.000 0.524 0.000 1.240 25 I HN 0.768 nan 8.210 nan 0.000 0.423 26 T N 1.478 116.151 114.554 0.199 0.000 2.930 26 T HA 0.962 5.312 4.350 -0.000 0.000 0.290 26 T C -0.286 174.478 174.700 0.108 0.000 1.052 26 T CA -0.920 61.274 62.100 0.156 0.000 1.017 26 T CB 2.413 71.348 68.868 0.112 0.000 1.137 26 T HN 0.929 nan 8.240 nan 0.000 0.511 27 G N 0.356 109.214 108.800 0.097 0.000 2.523 27 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 27 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 27 G C -2.144 172.797 174.900 0.067 0.000 1.450 27 G CA -1.061 44.070 45.100 0.052 0.000 0.790 27 G HN 0.787 nan 8.290 nan 0.000 0.496 28 K N -0.835 119.592 120.400 0.045 0.000 2.477 28 K HA 0.806 5.126 4.320 -0.000 0.000 0.255 28 K C -0.204 176.420 176.600 0.040 0.000 0.952 28 K CA -0.546 55.774 56.287 0.055 0.000 0.826 28 K CB 2.797 35.325 32.500 0.045 0.000 1.331 28 K HN 1.098 nan 8.250 nan 0.000 0.437 29 G N -0.094 108.736 108.800 0.051 0.000 2.570 29 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 29 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 29 G C -1.569 173.349 174.900 0.031 0.000 1.266 29 G CA -0.543 44.572 45.100 0.025 0.000 0.825 29 G HN 0.619 nan 8.290 nan 0.000 0.483 30 S N -1.977 113.715 115.700 -0.013 0.000 2.565 30 S HA 0.910 5.379 4.470 -0.000 0.000 0.269 30 S C -0.376 174.146 174.600 -0.130 0.000 1.153 30 S CA 0.044 58.243 58.200 -0.002 0.000 0.835 30 S CB 1.703 64.918 63.200 0.024 0.000 1.122 30 S HN 2.262 nan 8.310 nan 0.000 0.462 31 G N -0.184 108.564 108.800 -0.087 0.000 2.684 31 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 31 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 31 G C -2.080 172.914 174.900 0.156 0.000 1.425 31 G CA -0.796 44.156 45.100 -0.247 0.000 0.822 31 G HN 0.689 nan 8.290 nan 0.000 0.482 32 Q N 0.841 120.743 119.800 0.170 0.000 2.508 32 Q HA 0.244 4.584 4.340 -0.000 0.000 0.247 32 Q C -1.986 174.165 176.000 0.252 0.000 1.047 32 Q CA -1.766 54.154 55.803 0.196 0.000 0.783 32 Q CB 2.851 31.672 28.738 0.139 0.000 1.172 32 Q HN 0.224 nan 8.270 nan 0.000 0.515 33 P HA -0.210 nan 4.420 nan 0.000 0.216 33 P C 0.383 177.634 177.300 -0.082 0.000 1.154 33 P CA 1.525 64.567 63.100 -0.095 0.000 0.865 33 P CB 0.157 31.565 31.700 -0.487 0.000 0.789 34 F N -0.739 119.303 119.950 0.154 0.000 2.456 34 F HA -0.043 4.484 4.527 0.000 0.000 0.298 34 F C 2.028 177.908 175.800 0.133 0.000 1.104 34 F CA 0.434 58.511 58.000 0.129 0.000 1.435 34 F CB -0.290 38.770 39.000 0.101 0.000 1.078 34 F HN -0.089 nan 8.300 nan 0.000 0.546 35 E N -0.173 120.194 120.200 0.278 0.000 2.452 35 E HA 0.139 4.489 4.350 -0.000 0.000 0.197 35 E C 1.740 178.472 176.600 0.219 0.000 1.022 35 E CA 0.716 57.245 56.400 0.215 0.000 0.890 35 E CB 0.071 29.866 29.700 0.158 0.000 0.918 35 E HN 0.301 nan 8.360 nan 0.000 0.496 36 G N 2.563 111.499 108.800 0.226 0.000 2.198 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 36 G C 0.343 175.368 174.900 0.209 0.000 1.042 36 G CA 0.780 46.017 45.100 0.229 0.000 0.791 36 G HN 0.383 nan 8.290 nan 0.000 0.502 37 I N -3.055 117.586 120.570 0.118 0.000 2.785 37 I HA 0.946 5.116 4.170 -0.000 0.000 0.302 37 I C -0.457 175.536 176.117 -0.207 0.000 1.069 37 I CA -1.342 59.916 61.300 -0.070 0.000 1.045 37 I CB 2.301 40.265 38.000 -0.059 0.000 1.236 37 I HN 0.355 nan 8.210 nan 0.000 0.429 38 Q N 3.049 122.630 119.800 -0.364 0.000 2.522 38 Q HA 0.545 4.885 4.340 -0.000 0.000 0.285 38 Q C -2.180 173.676 176.000 -0.240 0.000 0.982 38 Q CA -1.001 54.533 55.803 -0.448 0.000 0.805 38 Q CB 2.282 30.506 28.738 -0.856 0.000 1.457 38 Q HN 0.836 nan 8.270 nan 0.000 0.394 39 N N 0.010 118.620 118.700 -0.150 0.000 2.238 39 N HA 0.713 5.453 4.740 -0.000 0.000 0.302 39 N C -1.686 173.804 175.510 -0.033 0.000 1.072 39 N CA -0.733 52.310 53.050 -0.012 0.000 0.792 39 N CB 2.703 41.210 38.487 0.033 0.000 1.425 39 N HN 0.369 nan 8.380 nan 0.000 0.478 40 V N 0.804 120.720 119.914 0.004 0.000 2.733 40 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 40 V C -1.360 174.721 176.094 -0.022 0.000 1.084 40 V CA -0.901 61.397 62.300 -0.003 0.000 0.905 40 V CB 2.050 33.880 31.823 0.011 0.000 1.010 40 V HN 0.614 nan 8.190 nan 0.000 0.424 41 D N 4.643 125.027 120.400 -0.027 0.000 2.349 41 D HA 0.681 5.321 4.640 -0.000 0.000 0.232 41 D C -0.489 175.773 176.300 -0.063 0.000 1.071 41 D CA -0.021 53.953 54.000 -0.043 0.000 0.832 41 D CB 2.027 42.813 40.800 -0.025 0.000 1.086 41 D HN 0.369 nan 8.370 nan 0.000 0.504 42 L N 1.122 122.282 121.223 -0.104 0.000 2.330 42 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 42 L C 0.289 177.134 176.870 -0.042 0.000 1.013 42 L CA -0.654 54.124 54.840 -0.103 0.000 0.816 42 L CB 1.964 43.891 42.059 -0.219 0.000 1.287 42 L HN 0.112 nan 8.230 nan 0.000 0.435 43 T N 0.693 115.260 114.554 0.022 0.000 2.928 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 43 T C -0.533 174.235 174.700 0.114 0.000 1.000 43 T CA -0.450 61.677 62.100 0.046 0.000 0.989 43 T CB 1.982 70.871 68.868 0.035 0.000 1.005 43 T HN 0.179 nan 8.240 nan 0.000 0.442 44 V N 5.378 125.369 119.914 0.128 0.000 2.405 44 V HA 0.210 4.329 4.120 -0.000 0.000 0.264 44 V C 1.455 177.630 176.094 0.134 0.000 1.048 44 V CA -0.052 62.355 62.300 0.179 0.000 0.966 44 V CB 0.032 31.961 31.823 0.176 0.000 1.015 44 V HN 0.906 nan 8.190 nan 0.000 0.477 45 I N 0.863 121.520 120.570 0.144 0.000 3.941 45 I HA 0.478 4.648 4.170 -0.000 0.000 0.321 45 I C 0.519 176.699 176.117 0.106 0.000 1.284 45 I CA 0.378 61.742 61.300 0.106 0.000 1.226 45 I CB 0.392 38.447 38.000 0.092 0.000 1.045 45 I HN 0.493 nan 8.210 nan 0.000 0.420 46 E N 0.787 121.072 120.200 0.141 0.000 2.321 46 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 46 E C -0.024 176.687 176.600 0.186 0.000 0.902 46 E CA -0.200 56.277 56.400 0.128 0.000 0.758 46 E CB 2.108 31.867 29.700 0.098 0.000 1.213 46 E HN 0.253 nan 8.360 nan 0.000 0.426 47 G N 1.879 110.770 108.800 0.152 0.000 2.176 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 47 G C 0.456 175.538 174.900 0.302 0.000 0.979 47 G CA -0.163 45.065 45.100 0.214 0.000 0.641 47 G HN 0.721 nan 8.290 nan 0.000 0.530 48 G N 0.659 109.566 108.800 0.178 0.000 2.476 48 G HA2 0.639 4.599 3.960 -0.000 0.000 0.269 48 G HA3 0.639 4.599 3.960 -0.000 0.000 0.269 48 G C -1.250 173.703 174.900 0.087 0.000 1.195 48 G CA -0.273 44.893 45.100 0.111 0.000 0.843 48 G HN 0.357 nan 8.290 nan 0.000 0.545 49 P HA 0.249 nan 4.420 nan 0.000 0.280 49 P C -0.030 177.207 177.300 -0.106 0.000 1.244 49 P CA -0.433 62.656 63.100 -0.019 0.000 0.784 49 P CB 1.354 33.038 31.700 -0.028 0.000 0.913 50 L N 5.520 126.614 121.223 -0.215 0.000 2.499 50 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 50 L C -0.680 175.838 176.870 -0.586 0.000 1.195 50 L CA -1.112 53.401 54.840 -0.546 0.000 0.882 50 L CB 0.085 41.579 42.059 -0.941 0.000 1.133 50 L HN 0.343 nan 8.230 nan 0.000 0.483 51 P HA -0.010 nan 4.420 nan 0.000 0.245 51 P C -0.307 176.833 177.300 -0.266 0.000 1.206 51 P CA 0.476 63.354 63.100 -0.370 0.000 0.781 51 P CB 0.104 31.606 31.700 -0.330 0.000 0.994 52 F N -1.082 118.693 119.950 -0.292 0.000 2.575 52 F HA 0.813 5.339 4.527 -0.001 0.000 0.330 52 F C -0.133 175.461 175.800 -0.343 0.000 1.056 52 F CA -2.411 55.398 58.000 -0.319 0.000 0.964 52 F CB 0.223 39.009 39.000 -0.357 0.000 1.258 52 F HN -0.207 nan 8.300 nan 0.000 0.484 53 A N 1.738 124.484 122.820 -0.124 0.000 2.522 53 A HA 0.123 4.443 4.320 -0.000 0.000 0.256 53 A C 0.611 178.110 177.584 -0.142 0.000 1.086 53 A CA -0.236 51.663 52.037 -0.230 0.000 0.763 53 A CB -0.854 18.015 19.000 -0.219 0.000 1.024 53 A HN 0.937 nan 8.150 nan 0.000 0.502 54 F N 1.843 121.511 119.950 -0.470 0.000 2.202 54 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 54 F C 1.629 177.407 175.800 -0.038 0.000 1.082 54 F CA 2.236 60.064 58.000 -0.287 0.000 1.313 54 F CB 0.136 38.900 39.000 -0.392 0.000 1.024 54 F HN 0.717 nan 8.300 nan 0.000 0.495 55 D N 0.784 121.235 120.400 0.085 0.000 2.190 55 D HA -0.241 4.399 4.640 -0.000 0.000 0.200 55 D C 2.284 178.805 176.300 0.368 0.000 0.992 55 D CA 1.900 56.003 54.000 0.172 0.000 0.854 55 D CB -0.558 40.158 40.800 -0.141 0.000 0.936 55 D HN 0.571 nan 8.370 nan 0.000 0.462 56 I N -2.132 118.568 120.570 0.218 0.000 2.756 56 I HA -0.142 4.028 4.170 -0.000 0.000 0.262 56 I C 1.850 178.168 176.117 0.336 0.000 1.225 56 I CA 0.918 62.476 61.300 0.430 0.000 1.472 56 I CB -0.269 37.844 38.000 0.189 0.000 1.094 56 I HN -0.081 nan 8.210 nan 0.000 0.454 57 L N 1.191 122.400 121.223 -0.024 0.000 2.298 57 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 57 L C 2.865 179.763 176.870 0.047 0.000 1.084 57 L CA 1.093 55.735 54.840 -0.329 0.000 0.816 57 L CB -0.904 40.755 42.059 -0.667 0.000 0.967 57 L HN 0.375 nan 8.230 nan 0.000 0.460 58 T N -2.480 112.295 114.554 0.369 0.000 2.680 58 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 58 T C 1.731 176.695 174.700 0.439 0.000 1.033 58 T CA 2.112 64.558 62.100 0.576 0.000 1.152 58 T CB -1.109 68.108 68.868 0.581 0.000 0.859 58 T HN 0.463 nan 8.240 nan 0.000 0.452 59 T N -1.160 113.552 114.554 0.264 0.000 3.160 59 T HA 0.554 4.904 4.350 -0.000 0.000 0.257 59 T C 1.729 176.527 174.700 0.163 0.000 1.147 59 T CA 0.365 62.546 62.100 0.136 0.000 1.064 59 T CB -0.292 68.582 68.868 0.010 0.000 0.949 59 T HN 0.576 nan 8.240 nan 0.000 0.526 60 A N -0.180 122.745 122.820 0.175 0.000 2.348 60 A HA 0.567 4.887 4.320 -0.000 0.000 0.224 60 A C 0.355 178.024 177.584 0.140 0.000 1.227 60 A CA -0.612 51.585 52.037 0.267 0.000 0.885 60 A CB -0.265 18.895 19.000 0.267 0.000 0.933 60 A HN 0.477 nan 8.150 nan 0.000 0.506 66 R N 1.946 122.362 120.500 -0.140 0.000 2.357 66 R HA 0.147 4.486 4.340 -0.000 0.000 0.202 66 R C 1.363 177.337 176.300 -0.543 0.000 1.047 66 R CA 0.504 56.223 56.100 -0.635 0.000 1.034 66 R CB -0.488 28.741 30.300 -1.786 0.000 0.875 66 R HN 0.435 nan 8.270 nan 0.000 0.473 67 V N -0.232 119.479 119.914 -0.339 0.000 2.809 67 V HA 0.010 4.130 4.120 -0.000 0.000 0.256 67 V C 0.129 175.959 176.094 -0.440 0.000 1.080 67 V CA 0.999 63.089 62.300 -0.351 0.000 1.102 67 V CB -0.225 31.243 31.823 -0.591 0.000 0.705 67 V HN 0.190 nan 8.190 nan 0.000 0.475 68 F N 0.487 120.371 119.950 -0.110 0.000 2.606 68 F HA 0.477 5.003 4.527 -0.001 0.000 0.347 68 F C -0.176 175.607 175.800 -0.030 0.000 1.207 68 F CA -0.272 57.690 58.000 -0.062 0.000 1.306 68 F CB 0.355 39.318 39.000 -0.061 0.000 1.657 68 F HN -0.163 nan 8.300 nan 0.000 0.606 69 V N 1.392 121.383 119.914 0.128 0.000 2.777 69 V HA 0.201 4.320 4.120 -0.000 0.000 0.306 69 V C -0.345 175.849 176.094 0.167 0.000 1.112 69 V CA -1.500 60.853 62.300 0.088 0.000 0.917 69 V CB 2.355 34.203 31.823 0.041 0.000 1.018 69 V HN 0.290 nan 8.190 nan 0.000 0.426 70 K N 3.796 124.257 120.400 0.101 0.000 2.292 70 K HA 0.341 4.660 4.320 -0.000 0.000 0.290 70 K C -1.457 175.189 176.600 0.076 0.000 1.083 70 K CA -0.203 56.176 56.287 0.154 0.000 0.918 70 K CB 0.194 32.782 32.500 0.147 0.000 1.089 70 K HN 0.613 nan 8.250 nan 0.000 0.473 71 Y N 5.462 125.823 120.300 0.102 0.000 2.320 71 Y HA 0.250 4.800 4.550 -0.000 0.000 0.334 71 Y C -1.597 174.340 175.900 0.061 0.000 1.055 71 Y CA -1.899 56.239 58.100 0.064 0.000 1.143 71 Y CB 1.005 39.496 38.460 0.053 0.000 1.193 71 Y HN 0.619 nan 8.280 nan 0.000 0.477 72 P HA 0.054 nan 4.420 nan 0.000 0.274 72 P C -0.063 177.306 177.300 0.115 0.000 1.237 72 P CA -0.291 62.873 63.100 0.107 0.000 0.793 72 P CB 1.242 32.986 31.700 0.074 0.000 0.977 73 E N 0.884 121.129 120.200 0.076 0.000 2.160 73 E HA -0.254 4.095 4.350 -0.000 0.000 0.195 73 E C 0.902 177.530 176.600 0.046 0.000 0.991 73 E CA 1.524 57.956 56.400 0.054 0.000 0.810 73 E CB -0.585 29.133 29.700 0.031 0.000 0.742 73 E HN 0.416 nan 8.360 nan 0.000 0.466 74 E N 0.615 120.845 120.200 0.049 0.000 2.418 74 E HA 0.112 4.462 4.350 -0.000 0.000 0.197 74 E C 0.121 176.742 176.600 0.035 0.000 1.026 74 E CA 0.516 56.940 56.400 0.040 0.000 0.862 74 E CB 0.033 29.760 29.700 0.045 0.000 0.799 74 E HN 0.415 nan 8.360 nan 0.000 0.518 75 I N 0.969 121.569 120.570 0.050 0.000 2.404 75 I HA 0.158 4.328 4.170 -0.000 0.000 0.293 75 I C -0.329 175.787 176.117 -0.002 0.000 0.992 75 I CA -1.229 60.081 61.300 0.017 0.000 1.149 75 I CB 1.929 39.933 38.000 0.007 0.000 1.315 75 I HN -0.237 nan 8.210 nan 0.000 0.446 76 V N 4.738 124.601 119.914 -0.086 0.000 2.599 76 V HA -0.058 4.061 4.120 -0.000 0.000 0.300 76 V C 0.289 176.186 176.094 -0.328 0.000 1.034 76 V CA 0.369 62.584 62.300 -0.142 0.000 1.115 76 V CB 0.666 32.428 31.823 -0.101 0.000 0.934 76 V HN 0.662 nan 8.190 nan 0.000 0.485 77 D N 3.630 123.776 120.400 -0.424 0.000 2.467 77 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 77 D C 0.533 176.545 176.300 -0.480 0.000 1.103 77 D CA -0.386 53.149 54.000 -0.774 0.000 0.886 77 D CB 0.556 41.001 40.800 -0.592 0.000 1.025 77 D HN 0.567 nan 8.370 nan 0.000 0.514 78 Y N 3.825 123.706 120.300 -0.700 0.000 2.207 78 Y HA -0.244 4.305 4.550 -0.001 0.000 0.287 78 Y C 1.143 176.537 175.900 -0.843 0.000 1.156 78 Y CA 1.804 59.435 58.100 -0.782 0.000 1.182 78 Y CB -0.104 37.720 38.460 -1.060 0.000 0.979 78 Y HN 0.353 nan 8.280 nan 0.000 0.521 79 F N -0.111 119.649 119.950 -0.316 0.000 2.149 79 F HA -0.054 4.473 4.527 -0.001 0.000 0.294 79 F C 2.255 177.987 175.800 -0.115 0.000 1.095 79 F CA 1.315 59.091 58.000 -0.374 0.000 1.276 79 F CB -0.636 38.143 39.000 -0.368 0.000 1.023 79 F HN -0.235 nan 8.300 nan 0.000 0.480 80 K N 0.295 120.741 120.400 0.076 0.000 2.209 80 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 80 K C 1.935 178.604 176.600 0.115 0.000 1.048 80 K CA 1.173 57.551 56.287 0.152 0.000 0.940 80 K CB -0.323 32.226 32.500 0.083 0.000 0.729 80 K HN 0.433 nan 8.250 nan 0.000 0.451 81 Q N 0.243 120.003 119.800 -0.066 0.000 2.167 81 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 81 Q C 2.158 178.076 176.000 -0.136 0.000 0.970 81 Q CA 1.579 57.317 55.803 -0.109 0.000 0.855 81 Q CB -0.016 28.595 28.738 -0.212 0.000 0.911 81 Q HN 0.330 nan 8.270 nan 0.000 0.438 82 S N -0.284 115.268 115.700 -0.246 0.000 2.474 82 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 82 S C 0.497 174.888 174.600 -0.348 0.000 0.997 82 S CA 0.155 58.140 58.200 -0.359 0.000 0.949 82 S CB -0.194 62.698 63.200 -0.514 0.000 0.766 82 S HN 0.094 nan 8.310 nan 0.000 0.517 83 F N 2.429 122.404 119.950 0.042 0.000 2.368 83 F HA 0.415 4.941 4.527 -0.001 0.000 0.315 83 F C -0.950 174.870 175.800 0.034 0.000 1.145 83 F CA -2.242 55.808 58.000 0.083 0.000 1.095 83 F CB 0.470 39.562 39.000 0.153 0.000 1.286 83 F HN -0.118 nan 8.300 nan 0.000 0.530 84 P HA -0.087 nan 4.420 nan 0.000 0.226 84 P C 0.557 177.982 177.300 0.208 0.000 1.153 84 P CA 1.176 64.452 63.100 0.294 0.000 0.777 84 P CB 0.219 32.008 31.700 0.148 0.000 0.794 85 E N 0.466 120.689 120.200 0.038 0.000 2.038 85 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 85 E C 1.477 178.005 176.600 -0.120 0.000 1.000 85 E CA 1.623 58.005 56.400 -0.030 0.000 0.803 85 E CB -0.827 28.833 29.700 -0.066 0.000 0.750 85 E HN 0.365 nan 8.360 nan 0.000 0.448 86 G N -1.017 107.523 108.800 -0.434 0.000 2.500 86 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.209 86 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.209 86 G C -1.053 173.667 174.900 -0.299 0.000 1.283 86 G CA -0.456 44.178 45.100 -0.777 0.000 0.960 86 G HN 0.399 nan 8.290 nan 0.000 0.528 87 Y N -1.831 118.293 120.300 -0.293 0.000 2.725 87 Y HA 0.864 5.414 4.550 0.001 0.000 0.333 87 Y C -0.047 175.888 175.900 0.059 0.000 1.242 87 Y CA -0.506 57.552 58.100 -0.070 0.000 1.059 87 Y CB 0.897 39.370 38.460 0.023 0.000 1.306 87 Y HN 1.877 nan 8.280 nan 0.000 0.454 88 S N 0.780 116.516 115.700 0.060 0.000 2.632 88 S HA 0.851 5.320 4.470 -0.000 0.000 0.289 88 S C -1.509 173.233 174.600 0.237 0.000 1.115 88 S CA -0.652 57.496 58.200 -0.087 0.000 0.889 88 S CB 2.188 65.332 63.200 -0.092 0.000 1.116 88 S HN 1.431 nan 8.310 nan 0.000 0.486 89 W N -0.149 121.179 121.300 0.047 0.000 3.107 89 W HA 0.759 5.419 4.660 0.001 0.000 0.331 89 W C -1.598 174.870 176.519 -0.086 0.000 1.204 89 W CA -0.768 56.591 57.345 0.023 0.000 1.184 89 W CB 0.911 30.417 29.460 0.077 0.000 1.421 89 W HN 0.718 nan 8.180 nan 0.000 0.544 90 E N 1.953 122.338 120.200 0.310 0.000 2.266 90 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 90 E C -1.145 175.540 176.600 0.142 0.000 0.879 90 E CA -1.049 55.452 56.400 0.167 0.000 0.762 90 E CB 3.430 33.140 29.700 0.016 0.000 1.199 90 E HN 0.391 nan 8.360 nan 0.000 0.422 91 R N 1.296 121.858 120.500 0.104 0.000 2.584 91 R HA 0.378 4.718 4.340 -0.000 0.000 0.276 91 R C -1.578 174.611 176.300 -0.186 0.000 1.046 91 R CA -0.485 55.557 56.100 -0.097 0.000 0.906 91 R CB 1.590 31.770 30.300 -0.201 0.000 1.215 91 R HN 0.662 nan 8.270 nan 0.000 0.449 92 S N 3.872 119.433 115.700 -0.232 0.000 2.472 92 S HA 0.607 5.077 4.470 -0.000 0.000 0.303 92 S C -0.315 174.082 174.600 -0.338 0.000 1.099 92 S CA -0.918 57.141 58.200 -0.235 0.000 1.077 92 S CB 1.554 64.663 63.200 -0.151 0.000 1.031 92 S HN 0.581 nan 8.310 nan 0.000 0.487 93 M N 2.910 122.300 119.600 -0.351 0.000 2.022 93 M HA 0.326 4.806 4.480 -0.000 0.000 0.298 93 M C -0.356 175.801 176.300 -0.239 0.000 0.909 93 M CA -0.253 54.786 55.300 -0.435 0.000 0.914 93 M CB 2.005 34.240 32.600 -0.607 0.000 1.486 93 M HN 0.710 nan 8.290 nan 0.000 0.415 94 S N 2.975 118.553 115.700 -0.203 0.000 2.410 94 S HA 0.512 4.982 4.470 -0.000 0.000 0.304 94 S C -0.995 173.502 174.600 -0.171 0.000 1.095 94 S CA -0.419 57.709 58.200 -0.119 0.000 1.089 94 S CB 0.281 63.438 63.200 -0.072 0.000 0.968 94 S HN 0.463 nan 8.310 nan 0.000 0.480 95 Y N 2.687 122.978 120.300 -0.015 0.000 2.307 95 Y HA 0.192 4.742 4.550 -0.000 0.000 0.324 95 Y C 1.781 177.656 175.900 -0.042 0.000 1.238 95 Y CA -0.438 57.617 58.100 -0.075 0.000 1.280 95 Y CB 0.687 39.132 38.460 -0.024 0.000 1.248 95 Y HN 0.768 nan 8.280 nan 0.000 0.508 96 E N -0.139 120.110 120.200 0.082 0.000 2.333 96 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 96 E C 0.216 176.926 176.600 0.183 0.000 1.007 96 E CA 1.453 57.925 56.400 0.120 0.000 0.845 96 E CB -0.168 29.602 29.700 0.117 0.000 0.766 96 E HN 0.759 nan 8.360 nan 0.000 0.507 97 D N -0.568 120.007 120.400 0.291 0.000 2.368 97 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 97 D C 1.276 177.648 176.300 0.119 0.000 1.112 97 D CA 0.343 54.476 54.000 0.223 0.000 0.834 97 D CB 0.569 41.539 40.800 0.283 0.000 0.953 97 D HN 0.319 nan 8.370 nan 0.000 0.505 98 G N -0.533 108.316 108.800 0.082 0.000 2.232 98 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 98 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 98 G C 0.729 175.552 174.900 -0.129 0.000 0.996 98 G CA -0.110 44.984 45.100 -0.011 0.000 0.626 98 G HN 0.763 nan 8.290 nan 0.000 0.509 99 G N -0.004 108.668 108.800 -0.213 0.000 2.432 99 G HA2 0.529 4.489 3.960 -0.000 0.000 0.239 99 G HA3 0.529 4.489 3.960 -0.000 0.000 0.239 99 G C -0.345 174.293 174.900 -0.436 0.000 1.291 99 G CA 0.652 45.227 45.100 -0.877 0.000 0.863 99 G HN 1.335 nan 8.290 nan 0.000 0.560 100 I N 0.453 120.711 120.570 -0.520 0.000 2.752 100 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 100 I C -0.968 175.142 176.117 -0.012 0.000 1.219 100 I CA -0.684 60.563 61.300 -0.088 0.000 1.030 100 I CB 1.761 39.697 38.000 -0.106 0.000 1.259 100 I HN 0.560 nan 8.210 nan 0.000 0.423 101 C N 6.587 125.915 119.300 0.047 0.000 2.712 101 C HA 0.699 5.159 4.460 -0.000 0.000 0.308 101 C C -0.624 174.183 174.990 -0.304 0.000 1.201 101 C CA -0.780 58.163 59.018 -0.124 0.000 1.554 101 C CB 1.565 29.238 27.740 -0.111 0.000 2.117 101 C HN 0.554 nan 8.230 nan 0.000 0.480 102 L N 2.329 123.310 121.223 -0.403 0.000 2.362 102 L HA 0.893 5.232 4.340 -0.000 0.000 0.271 102 L C 0.001 176.612 176.870 -0.431 0.000 1.002 102 L CA -0.216 54.426 54.840 -0.330 0.000 0.818 102 L CB 1.657 43.592 42.059 -0.207 0.000 1.298 102 L HN 0.857 nan 8.230 nan 0.000 0.420 103 A N 1.099 123.768 122.820 -0.252 0.000 2.572 103 A HA 0.901 5.221 4.320 -0.000 0.000 0.295 103 A C -0.696 176.846 177.584 -0.069 0.000 1.072 103 A CA -0.470 51.476 52.037 -0.150 0.000 0.691 103 A CB 2.203 21.201 19.000 -0.002 0.000 1.291 103 A HN 0.667 nan 8.150 nan 0.000 0.404 104 T N -1.078 113.298 114.554 -0.298 0.000 2.903 104 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 104 T C -0.880 173.288 174.700 -0.886 0.000 1.093 104 T CA -0.731 61.056 62.100 -0.522 0.000 1.002 104 T CB 1.697 70.388 68.868 -0.295 0.000 1.127 104 T HN 0.812 nan 8.240 nan 0.000 0.488 105 N N 1.023 118.981 118.700 -1.237 0.000 2.425 105 N HA 0.349 5.088 4.740 -0.000 0.000 0.289 105 N C -1.820 173.271 175.510 -0.698 0.000 1.074 105 N CA -0.553 51.864 53.050 -1.055 0.000 0.905 105 N CB 1.494 39.050 38.487 -1.550 0.000 1.586 105 N HN 0.707 nan 8.380 nan 0.000 0.490 106 N N 3.995 122.460 118.700 -0.392 0.000 2.444 106 N HA 0.419 5.159 4.740 -0.000 0.000 0.262 106 N C -1.356 174.040 175.510 -0.190 0.000 0.974 106 N CA -0.339 52.554 53.050 -0.261 0.000 0.933 106 N CB 0.784 39.174 38.487 -0.162 0.000 1.137 106 N HN 0.416 nan 8.380 nan 0.000 0.498 107 I N 2.456 122.896 120.570 -0.217 0.000 2.378 107 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 107 I C 0.073 176.261 176.117 0.119 0.000 0.992 107 I CA -0.632 60.640 61.300 -0.047 0.000 1.154 107 I CB 1.716 39.640 38.000 -0.127 0.000 1.315 107 I HN 0.517 nan 8.210 nan 0.000 0.448 108 T N 2.534 117.248 114.554 0.267 0.000 2.864 108 T HA 0.646 4.996 4.350 -0.000 0.000 0.299 108 T C -0.623 174.313 174.700 0.393 0.000 1.166 108 T CA -1.009 61.279 62.100 0.314 0.000 1.007 108 T CB 2.034 70.987 68.868 0.140 0.000 1.219 108 T HN 0.384 nan 8.240 nan 0.000 0.506 109 M N 1.391 121.188 119.600 0.328 0.000 2.404 109 M HA 0.432 4.912 4.480 -0.000 0.000 0.338 109 M C 0.004 176.336 176.300 0.054 0.000 1.150 109 M CA -0.840 54.526 55.300 0.110 0.000 1.016 109 M CB 1.799 34.432 32.600 0.055 0.000 1.672 109 M HN 0.559 nan 8.290 nan 0.000 0.448 110 K N 1.885 122.280 120.400 -0.009 0.000 2.436 110 K HA 0.039 4.359 4.320 -0.000 0.000 0.275 110 K C 0.644 177.243 176.600 -0.001 0.000 0.999 110 K CA 0.128 56.416 56.287 0.002 0.000 0.980 110 K CB 0.802 33.295 32.500 -0.012 0.000 0.919 110 K HN 0.576 nan 8.250 nan 0.000 0.484 111 K N 1.258 121.663 120.400 0.010 0.000 2.063 111 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 111 K C 0.339 176.939 176.600 -0.000 0.000 1.048 111 K CA 1.631 57.924 56.287 0.009 0.000 0.928 111 K CB -0.282 32.224 32.500 0.011 0.000 0.713 111 K HN 0.708 nan 8.250 nan 0.000 0.442 112 D N -0.396 120.001 120.400 -0.005 0.000 2.357 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 112 D C 0.605 176.893 176.300 -0.020 0.000 1.153 112 D CA -0.377 53.618 54.000 -0.009 0.000 0.918 112 D CB 0.621 41.417 40.800 -0.006 0.000 1.181 112 D HN 0.091 nan 8.370 nan 0.000 0.435 113 G N -0.446 108.343 108.800 -0.018 0.000 3.392 113 G HA2 0.110 4.070 3.960 -0.000 0.000 0.247 113 G HA3 0.110 4.070 3.960 -0.000 0.000 0.247 113 G C 0.812 175.691 174.900 -0.034 0.000 1.161 113 G CA 0.080 45.164 45.100 -0.026 0.000 1.739 113 G HN 0.497 nan 8.290 nan 0.000 0.619 114 S N -0.587 115.087 115.700 -0.043 0.000 2.593 114 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 114 S C 0.839 175.393 174.600 -0.076 0.000 0.966 114 S CA -0.050 58.124 58.200 -0.044 0.000 0.914 114 S CB -0.474 62.708 63.200 -0.031 0.000 0.776 114 S HN 0.578 nan 8.310 nan 0.000 0.523 115 N N 0.144 118.771 118.700 -0.122 0.000 2.696 115 N HA -0.168 4.572 4.740 -0.000 0.000 0.256 115 N C -0.712 174.633 175.510 -0.275 0.000 1.031 115 N CA 0.415 53.338 53.050 -0.212 0.000 0.730 115 N CB -1.963 36.441 38.487 -0.137 0.000 0.894 115 N HN 0.550 nan 8.380 nan 0.000 0.544 116 C N 1.290 120.413 119.300 -0.294 0.000 2.441 116 C HA 0.673 5.133 4.460 -0.000 0.000 0.318 116 C C -0.536 174.292 174.990 -0.270 0.000 1.222 116 C CA -0.937 57.950 59.018 -0.219 0.000 1.474 116 C CB 0.248 27.953 27.740 -0.058 0.000 2.125 116 C HN 0.320 nan 8.230 nan 0.000 0.479 117 F N 4.507 124.482 119.950 0.041 0.000 2.394 117 F HA 0.574 5.101 4.527 -0.001 0.000 0.340 117 F C 0.451 176.309 175.800 0.096 0.000 1.105 117 F CA -0.322 57.713 58.000 0.058 0.000 1.124 117 F CB 1.405 40.444 39.000 0.064 0.000 1.145 117 F HN 0.286 nan 8.300 nan 0.000 0.505 118 V N 3.843 123.926 119.914 0.282 0.000 2.459 118 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 118 V C -0.468 175.727 176.094 0.168 0.000 1.029 118 V CA -1.007 61.404 62.300 0.185 0.000 0.874 118 V CB 1.616 33.512 31.823 0.121 0.000 0.985 118 V HN 0.698 nan 8.190 nan 0.000 0.438 119 N N 3.804 122.587 118.700 0.139 0.000 2.442 119 N HA 0.288 5.028 4.740 -0.000 0.000 0.274 119 N C -0.859 174.673 175.510 0.037 0.000 1.002 119 N CA -0.443 52.657 53.050 0.083 0.000 0.910 119 N CB 2.666 41.235 38.487 0.137 0.000 1.244 119 N HN 0.762 nan 8.380 nan 0.000 0.492 120 E N 4.160 124.339 120.200 -0.035 0.000 2.055 120 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 120 E C -0.962 175.563 176.600 -0.124 0.000 0.949 120 E CA -0.429 55.940 56.400 -0.052 0.000 0.775 120 E CB 0.576 30.239 29.700 -0.061 0.000 1.097 120 E HN 0.482 nan 8.360 nan 0.000 0.404 121 I N 3.717 124.234 120.570 -0.088 0.000 2.474 121 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 121 I C -0.202 175.859 176.117 -0.094 0.000 1.005 121 I CA -0.997 60.219 61.300 -0.139 0.000 1.113 121 I CB 1.760 39.704 38.000 -0.094 0.000 1.289 121 I HN 0.346 nan 8.210 nan 0.000 0.436 122 R N 5.381 125.808 120.500 -0.121 0.000 2.562 122 R HA 0.626 4.966 4.340 -0.000 0.000 0.298 122 R C -2.024 174.274 176.300 -0.004 0.000 0.961 122 R CA -0.513 55.541 56.100 -0.077 0.000 0.881 122 R CB 1.119 31.352 30.300 -0.110 0.000 1.159 122 R HN 0.494 nan 8.270 nan 0.000 0.450 123 F N 3.335 123.206 119.950 -0.131 0.000 2.557 123 F HA 0.510 5.036 4.527 -0.001 0.000 0.316 123 F C -1.457 174.312 175.800 -0.052 0.000 1.141 123 F CA -0.620 57.344 58.000 -0.060 0.000 0.922 123 F CB 1.928 40.937 39.000 0.015 0.000 1.194 123 F HN 0.553 nan 8.300 nan 0.000 0.443 124 D N 3.728 124.000 120.400 -0.214 0.000 2.879 124 D HA 0.557 5.197 4.640 -0.000 0.000 0.236 124 D C -0.867 175.375 176.300 -0.096 0.000 1.171 124 D CA -0.485 53.486 54.000 -0.048 0.000 0.868 124 D CB 2.374 43.128 40.800 -0.077 0.000 1.598 124 D HN 0.800 nan 8.370 nan 0.000 0.497 125 G N 0.072 108.941 108.800 0.115 0.000 2.638 125 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 125 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 125 G C -0.602 174.416 174.900 0.196 0.000 1.365 125 G CA -0.625 44.605 45.100 0.218 0.000 0.987 125 G HN 0.369 nan 8.290 nan 0.000 0.495 126 V N -0.884 119.067 119.914 0.062 0.000 3.181 126 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 126 V C 0.435 176.406 176.094 -0.206 0.000 1.214 126 V CA -0.910 61.390 62.300 0.001 0.000 1.053 126 V CB 1.295 33.106 31.823 -0.021 0.000 1.069 126 V HN 1.008 nan 8.190 nan 0.000 0.441 127 N N -0.715 117.920 118.700 -0.108 0.000 2.741 127 N HA -0.177 4.562 4.740 -0.000 0.000 0.250 127 N C -1.047 174.337 175.510 -0.211 0.000 1.115 127 N CA 0.725 53.688 53.050 -0.145 0.000 0.724 127 N CB -1.096 37.293 38.487 -0.162 0.000 1.090 127 N HN 0.622 nan 8.380 nan 0.000 0.558 128 F N 1.167 121.122 119.950 0.009 0.000 2.445 128 F HA 0.302 4.829 4.527 -0.001 0.000 0.359 128 F C -1.593 174.203 175.800 -0.007 0.000 1.101 128 F CA -1.920 56.076 58.000 -0.006 0.000 1.177 128 F CB 0.470 39.445 39.000 -0.042 0.000 1.110 128 F HN -0.157 nan 8.300 nan 0.000 0.522 129 P HA 0.022 nan 4.420 nan 0.000 0.266 129 P C 0.177 177.516 177.300 0.066 0.000 1.195 129 P CA 0.192 63.338 63.100 0.077 0.000 0.768 129 P CB 0.911 32.642 31.700 0.051 0.000 0.838 130 A N 3.968 126.814 122.820 0.044 0.000 1.978 130 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 130 A C 1.505 179.089 177.584 0.000 0.000 1.170 130 A CA 1.859 53.911 52.037 0.026 0.000 0.636 130 A CB -1.167 17.846 19.000 0.021 0.000 0.810 130 A HN 0.798 nan 8.150 nan 0.000 0.448 131 N N -0.746 117.951 118.700 -0.005 0.000 2.314 131 N HA 0.199 4.939 4.740 -0.000 0.000 0.200 131 N C 0.759 176.241 175.510 -0.048 0.000 1.135 131 N CA 0.250 53.285 53.050 -0.024 0.000 0.835 131 N CB 0.170 38.647 38.487 -0.017 0.000 0.989 131 N HN 0.311 nan 8.380 nan 0.000 0.478 132 G N 1.795 110.566 108.800 -0.049 0.000 2.562 132 G HA2 0.206 4.166 3.960 -0.000 0.000 0.275 132 G HA3 0.206 4.166 3.960 -0.000 0.000 0.275 132 G C -1.253 173.537 174.900 -0.184 0.000 1.196 132 G CA -1.181 43.854 45.100 -0.108 0.000 0.908 132 G HN -0.029 nan 8.290 nan 0.000 0.524 133 P HA -0.082 nan 4.420 nan 0.000 0.222 133 P C 1.776 178.896 177.300 -0.300 0.000 1.147 133 P CA 0.562 63.460 63.100 -0.337 0.000 0.790 133 P CB 0.238 31.640 31.700 -0.497 0.000 0.780 134 V N 0.029 119.754 119.914 -0.315 0.000 2.302 134 V HA -0.156 3.963 4.120 -0.000 0.000 0.243 134 V C 2.633 178.593 176.094 -0.223 0.000 1.036 134 V CA 1.628 63.738 62.300 -0.318 0.000 1.020 134 V CB -1.019 30.465 31.823 -0.565 0.000 0.657 134 V HN 0.012 nan 8.190 nan 0.000 0.453 135 M N -0.559 118.950 119.600 -0.153 0.000 2.394 135 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 135 M C 1.848 178.092 176.300 -0.094 0.000 1.073 135 M CA 1.181 56.432 55.300 -0.083 0.000 1.111 135 M CB -0.903 31.686 32.600 -0.019 0.000 1.401 135 M HN 0.328 nan 8.290 nan 0.000 0.448 136 Q N 0.298 120.030 119.800 -0.114 0.000 2.319 136 Q HA 0.165 4.505 4.340 -0.000 0.000 0.202 136 Q C -0.077 175.848 176.000 -0.126 0.000 0.896 136 Q CA -0.006 55.733 55.803 -0.106 0.000 0.942 136 Q CB 0.255 28.934 28.738 -0.098 0.000 1.083 136 Q HN 0.465 nan 8.270 nan 0.000 0.510 137 R N 1.036 121.439 120.500 -0.161 0.000 3.205 137 R HA -0.137 4.203 4.340 -0.000 0.000 0.249 137 R C -0.072 176.133 176.300 -0.158 0.000 0.937 137 R CA 0.319 56.307 56.100 -0.187 0.000 0.641 137 R CB -0.889 29.294 30.300 -0.197 0.000 1.114 137 R HN -0.006 nan 8.270 nan 0.000 0.451 138 K N 0.153 120.456 120.400 -0.162 0.000 2.514 138 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 138 K C 0.681 177.196 176.600 -0.143 0.000 1.035 138 K CA 0.371 56.576 56.287 -0.136 0.000 1.113 138 K CB 0.988 33.409 32.500 -0.132 0.000 0.846 138 K HN 0.469 nan 8.250 nan 0.000 0.491 139 T N -2.850 111.607 114.554 -0.162 0.000 2.909 139 T HA 0.374 4.723 4.350 -0.000 0.000 0.286 139 T C 1.314 175.943 174.700 -0.118 0.000 1.002 139 T CA -0.691 61.314 62.100 -0.159 0.000 1.074 139 T CB 1.880 70.625 68.868 -0.205 0.000 0.984 139 T HN -0.193 nan 8.240 nan 0.000 0.495 140 V N 1.691 121.547 119.914 -0.097 0.000 2.743 140 V HA 0.338 4.458 4.120 -0.000 0.000 0.237 140 V C 0.611 176.700 176.094 -0.010 0.000 1.113 140 V CA 1.048 63.325 62.300 -0.038 0.000 1.141 140 V CB -0.565 31.240 31.823 -0.030 0.000 0.873 140 V HN 1.161 nan 8.190 nan 0.000 0.486 141 K N -1.972 118.406 120.400 -0.037 0.000 2.711 141 K HA 0.231 4.551 4.320 -0.000 0.000 0.294 141 K C -2.173 174.436 176.600 0.015 0.000 1.037 141 K CA -0.858 55.445 56.287 0.026 0.000 0.858 141 K CB 0.602 33.173 32.500 0.118 0.000 1.521 141 K HN 0.004 nan 8.250 nan 0.000 0.386 142 W N 1.724 123.108 121.300 0.141 0.000 2.365 142 W HA 0.287 4.946 4.660 -0.001 0.000 0.316 142 W C 0.387 176.973 176.519 0.111 0.000 1.164 142 W CA -0.270 57.150 57.345 0.126 0.000 1.204 142 W CB 1.136 30.656 29.460 0.099 0.000 1.213 142 W HN 0.348 nan 8.180 nan 0.000 0.539 143 E N 1.205 121.641 120.200 0.394 0.000 2.369 143 E HA 0.184 4.534 4.350 -0.000 0.000 0.255 143 E C 0.141 176.855 176.600 0.191 0.000 1.172 143 E CA -0.094 56.456 56.400 0.251 0.000 0.932 143 E CB 0.841 30.657 29.700 0.194 0.000 1.040 143 E HN 0.288 nan 8.360 nan 0.000 0.454 144 S N 0.220 115.998 115.700 0.130 0.000 2.606 144 S HA 0.286 4.756 4.470 -0.000 0.000 0.257 144 S C 0.313 174.942 174.600 0.047 0.000 1.327 144 S CA -0.293 57.962 58.200 0.091 0.000 0.984 144 S CB 0.523 63.770 63.200 0.078 0.000 0.941 144 S HN 0.586 nan 8.310 nan 0.000 0.576 145 S N -0.342 115.380 115.700 0.036 0.000 2.643 145 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 145 S C -1.387 173.248 174.600 0.059 0.000 1.166 145 S CA -0.886 57.318 58.200 0.006 0.000 0.815 145 S CB 1.637 64.777 63.200 -0.100 0.000 1.139 145 S HN 0.480 nan 8.310 nan 0.000 0.472 146 T N 1.332 115.918 114.554 0.053 0.000 2.906 146 T HA 0.454 4.804 4.350 -0.000 0.000 0.302 146 T C -1.015 173.745 174.700 0.099 0.000 1.002 146 T CA -0.428 61.730 62.100 0.097 0.000 0.988 146 T CB 1.209 70.138 68.868 0.101 0.000 0.972 146 T HN 0.709 nan 8.240 nan 0.000 0.447 147 E N 2.616 122.884 120.200 0.113 0.000 2.283 147 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 147 E C -0.713 175.884 176.600 -0.004 0.000 1.027 147 E CA -0.796 55.641 56.400 0.061 0.000 0.843 147 E CB 0.542 30.311 29.700 0.115 0.000 1.062 147 E HN 0.133 nan 8.360 nan 0.000 0.401 148 K N 4.157 124.540 120.400 -0.028 0.000 2.253 148 K HA 0.290 4.610 4.320 -0.000 0.000 0.277 148 K C -0.528 175.875 176.600 -0.329 0.000 1.053 148 K CA -0.174 55.984 56.287 -0.216 0.000 0.892 148 K CB 0.962 33.448 32.500 -0.024 0.000 1.102 148 K HN 0.473 nan 8.250 nan 0.000 0.469 149 M N 4.673 123.835 119.600 -0.729 0.000 2.180 149 M HA 0.340 4.820 4.480 -0.000 0.000 0.350 149 M C -0.910 175.007 176.300 -0.640 0.000 1.125 149 M CA -0.838 54.060 55.300 -0.670 0.000 1.031 149 M CB 0.617 32.600 32.600 -1.029 0.000 1.623 149 M HN 0.572 nan 8.290 nan 0.000 0.451 150 Y N 0.205 120.231 120.300 -0.456 0.000 2.544 150 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 150 Y C -1.061 174.757 175.900 -0.136 0.000 1.062 150 Y CA -1.532 56.417 58.100 -0.251 0.000 1.023 150 Y CB 0.379 38.802 38.460 -0.062 0.000 1.308 150 Y HN 0.294 nan 8.280 nan 0.000 0.457 151 V N 3.322 123.231 119.914 -0.008 0.000 2.649 151 V HA 0.622 4.742 4.120 -0.000 0.000 0.292 151 V C -0.314 175.783 176.094 0.005 0.000 1.055 151 V CA -0.240 62.010 62.300 -0.082 0.000 1.023 151 V CB 1.192 32.995 31.823 -0.034 0.000 0.992 151 V HN 0.774 nan 8.190 nan 0.000 0.480 152 R N 2.962 123.426 120.500 -0.059 0.000 2.518 152 R HA 0.366 4.706 4.340 -0.000 0.000 0.287 152 R C -0.872 175.417 176.300 -0.017 0.000 1.135 152 R CA -0.387 55.715 56.100 0.003 0.000 0.967 152 R CB 0.570 30.872 30.300 0.002 0.000 1.212 152 R HN 0.714 nan 8.270 nan 0.000 0.422 153 D N 3.912 124.315 120.400 0.006 0.000 2.689 153 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 153 D C 0.750 177.049 176.300 -0.001 0.000 1.148 153 D CA 2.239 56.240 54.000 0.003 0.000 0.656 153 D CB -1.114 39.687 40.800 0.002 0.000 1.050 153 D HN 1.102 nan 8.370 nan 0.000 0.426 154 G N -2.483 106.316 108.800 -0.002 0.000 2.179 154 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.260 154 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.260 154 G C 0.474 175.382 174.900 0.015 0.000 0.977 154 G CA 1.145 46.250 45.100 0.009 0.000 0.641 154 G HN 1.308 nan 8.290 nan 0.000 0.533 155 V N -2.674 117.222 119.914 -0.030 0.000 3.181 155 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 155 V C 0.037 175.987 176.094 -0.240 0.000 1.173 155 V CA -1.398 60.865 62.300 -0.062 0.000 1.052 155 V CB 2.013 33.830 31.823 -0.010 0.000 1.123 155 V HN 0.768 nan 8.190 nan 0.000 0.454 156 L N 1.909 122.880 121.223 -0.420 0.000 2.307 156 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 156 L C -0.208 176.507 176.870 -0.257 0.000 1.023 156 L CA -0.133 54.411 54.840 -0.492 0.000 0.810 156 L CB 1.184 42.668 42.059 -0.957 0.000 1.231 156 L HN 0.743 nan 8.230 nan 0.000 0.423 157 K N 3.482 123.609 120.400 -0.455 0.000 2.203 157 K HA 0.797 5.116 4.320 -0.000 0.000 0.251 157 K C -0.503 175.847 176.600 -0.418 0.000 0.944 157 K CA -0.668 55.290 56.287 -0.549 0.000 0.829 157 K CB 2.010 33.849 32.500 -1.100 0.000 1.125 157 K HN 0.796 nan 8.250 nan 0.000 0.430 158 G N 1.966 110.677 108.800 -0.148 0.000 2.723 158 G HA2 0.412 4.372 3.960 -0.000 0.000 0.295 158 G HA3 0.412 4.372 3.960 -0.000 0.000 0.295 158 G C -1.334 173.582 174.900 0.028 0.000 1.464 158 G CA -0.449 44.667 45.100 0.028 0.000 1.012 158 G HN 0.332 nan 8.290 nan 0.000 0.522 159 D N 0.561 121.017 120.400 0.093 0.000 2.362 159 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 159 D C -0.785 175.545 176.300 0.050 0.000 1.050 159 D CA -0.320 53.739 54.000 0.099 0.000 0.839 159 D CB 2.718 43.621 40.800 0.171 0.000 1.283 159 D HN 0.351 nan 8.370 nan 0.000 0.477 160 V N 2.143 122.063 119.914 0.010 0.000 2.851 160 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 160 V C -1.331 174.682 176.094 -0.136 0.000 1.129 160 V CA -0.778 61.475 62.300 -0.078 0.000 0.932 160 V CB 1.981 33.692 31.823 -0.186 0.000 1.024 160 V HN 0.479 nan 8.190 nan 0.000 0.426 161 N N 7.351 125.989 118.700 -0.102 0.000 2.401 161 N HA 0.459 5.199 4.740 -0.000 0.000 0.255 161 N C -0.439 174.978 175.510 -0.155 0.000 1.110 161 N CA -0.350 52.645 53.050 -0.093 0.000 0.949 161 N CB 0.635 39.099 38.487 -0.039 0.000 1.110 161 N HN 0.542 nan 8.380 nan 0.000 0.490 162 M N 1.757 121.236 119.600 -0.201 0.000 2.598 162 M HA 0.670 5.150 4.480 -0.000 0.000 0.317 162 M C -0.416 175.971 176.300 0.146 0.000 1.201 162 M CA -0.832 54.366 55.300 -0.170 0.000 0.971 162 M CB 1.687 33.907 32.600 -0.635 0.000 1.657 162 M HN 0.455 nan 8.290 nan 0.000 0.470 163 A N 2.439 125.474 122.820 0.357 0.000 2.488 163 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 163 A C -1.554 176.266 177.584 0.393 0.000 1.045 163 A CA -0.649 51.595 52.037 0.344 0.000 0.703 163 A CB 1.319 20.440 19.000 0.202 0.000 1.271 163 A HN 0.794 nan 8.150 nan 0.000 0.400 164 L N 2.516 123.849 121.223 0.183 0.000 2.282 164 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 164 L C -0.250 176.648 176.870 0.046 0.000 1.033 164 L CA -0.874 53.930 54.840 -0.060 0.000 0.807 164 L CB 1.531 43.431 42.059 -0.264 0.000 1.209 164 L HN 0.755 nan 8.230 nan 0.000 0.423 165 L N 4.900 126.099 121.223 -0.039 0.000 2.380 165 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 165 L C -0.544 176.212 176.870 -0.190 0.000 1.138 165 L CA 0.455 55.126 54.840 -0.282 0.000 0.832 165 L CB 0.541 42.503 42.059 -0.162 0.000 1.124 165 L HN 0.393 nan 8.230 nan 0.000 0.454 166 L N 4.868 125.964 121.223 -0.213 0.000 2.344 166 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 166 L C 1.281 178.083 176.870 -0.112 0.000 1.035 166 L CA -0.657 54.100 54.840 -0.137 0.000 0.807 166 L CB 1.364 43.354 42.059 -0.116 0.000 1.237 166 L HN 0.717 nan 8.230 nan 0.000 0.442 167 Q N 1.723 121.470 119.800 -0.089 0.000 2.061 167 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 167 Q C 1.718 177.685 176.000 -0.054 0.000 0.984 167 Q CA 1.767 57.532 55.803 -0.063 0.000 0.846 167 Q CB -0.192 28.512 28.738 -0.056 0.000 0.902 167 Q HN 0.984 nan 8.270 nan 0.000 0.421 168 G N -0.033 108.733 108.800 -0.058 0.000 2.956 168 G HA2 0.322 4.282 3.960 -0.000 0.000 0.207 168 G HA3 0.322 4.282 3.960 -0.000 0.000 0.207 168 G C 0.394 175.270 174.900 -0.041 0.000 1.162 168 G CA 0.305 45.379 45.100 -0.043 0.000 0.796 168 G HN 0.516 nan 8.290 nan 0.000 0.527 169 G N -1.813 106.951 108.800 -0.061 0.000 2.699 169 G HA2 0.494 4.454 3.960 -0.000 0.000 0.686 169 G HA3 0.494 4.454 3.960 -0.000 0.000 0.686 169 G C 0.404 175.257 174.900 -0.078 0.000 1.301 169 G CA -0.021 45.040 45.100 -0.065 0.000 0.816 169 G HN 2.221 nan 8.290 nan 0.000 0.595 170 G N -0.583 108.165 108.800 -0.087 0.000 2.746 170 G HA2 0.379 4.339 3.960 -0.000 0.000 0.685 170 G HA3 0.379 4.339 3.960 -0.000 0.000 0.685 170 G C -0.542 174.242 174.900 -0.192 0.000 1.350 170 G CA 0.624 45.709 45.100 -0.026 0.000 0.837 170 G HN 2.027 nan 8.290 nan 0.000 0.564 171 H N -1.426 117.694 119.070 0.083 0.000 2.731 171 H HA 0.679 5.235 4.556 -0.000 0.000 0.368 171 H C -0.866 174.582 175.328 0.200 0.000 1.168 171 H CA -0.420 55.700 56.048 0.119 0.000 1.181 171 H CB 1.833 31.657 29.762 0.103 0.000 1.743 171 H HN 0.734 nan 8.280 nan 0.000 0.547 172 Y N 1.909 122.311 120.300 0.170 0.000 2.363 172 Y HA 0.377 4.927 4.550 -0.001 0.000 0.325 172 Y C -0.857 175.184 175.900 0.235 0.000 0.984 172 Y CA -1.022 57.176 58.100 0.164 0.000 1.248 172 Y CB 0.482 39.002 38.460 0.101 0.000 1.116 172 Y HN 0.492 nan 8.280 nan 0.000 0.470 173 R N 3.914 124.452 120.500 0.064 0.000 2.490 173 R HA 0.522 4.862 4.340 -0.000 0.000 0.278 173 R C -1.017 175.202 176.300 -0.135 0.000 1.069 173 R CA -0.287 55.815 56.100 0.004 0.000 1.080 173 R CB 1.275 31.600 30.300 0.040 0.000 1.030 173 R HN 0.776 nan 8.270 nan 0.000 0.491 174 C N 1.980 121.232 119.300 -0.079 0.000 2.782 174 C HA 0.350 4.810 4.460 -0.000 0.000 0.328 174 C C -1.533 173.425 174.990 -0.053 0.000 1.145 174 C CA -0.701 58.186 59.018 -0.218 0.000 1.358 174 C CB 1.514 29.005 27.740 -0.415 0.000 1.841 174 C HN 0.700 nan 8.230 nan 0.000 0.477 175 D N 4.106 124.485 120.400 -0.037 0.000 2.303 175 D HA 0.470 5.110 4.640 -0.000 0.000 0.236 175 D C -0.703 175.692 176.300 0.158 0.000 1.068 175 D CA 0.078 54.102 54.000 0.040 0.000 0.830 175 D CB 0.897 41.697 40.800 -0.001 0.000 1.109 175 D HN 0.343 nan 8.370 nan 0.000 0.496 176 F N 1.695 121.540 119.950 -0.176 0.000 2.408 176 F HA 0.425 4.953 4.527 0.001 0.000 0.344 176 F C 0.922 176.636 175.800 -0.144 0.000 1.112 176 F CA -0.620 57.265 58.000 -0.192 0.000 1.096 176 F CB 1.065 39.919 39.000 -0.244 0.000 1.129 176 F HN -0.051 nan 8.300 nan 0.000 0.486 177 R N 1.896 122.379 120.500 -0.028 0.000 2.473 177 R HA 0.501 4.841 4.340 -0.000 0.000 0.303 177 R C -1.086 175.125 176.300 -0.147 0.000 1.002 177 R CA -0.519 55.550 56.100 -0.053 0.000 0.884 177 R CB 1.942 32.216 30.300 -0.044 0.000 1.173 177 R HN 0.572 nan 8.270 nan 0.000 0.464 178 T N 1.092 115.526 114.554 -0.201 0.000 2.885 178 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 178 T C -0.255 174.180 174.700 -0.440 0.000 1.019 178 T CA -0.508 61.361 62.100 -0.386 0.000 1.010 178 T CB 2.082 70.565 68.868 -0.642 0.000 1.022 178 T HN 0.268 nan 8.240 nan 0.000 0.466 179 T N 2.753 117.061 114.554 -0.409 0.000 2.809 179 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 179 T C -1.284 173.278 174.700 -0.230 0.000 0.992 179 T CA -0.496 61.438 62.100 -0.275 0.000 0.957 179 T CB 0.338 69.134 68.868 -0.120 0.000 0.942 179 T HN 0.409 nan 8.240 nan 0.000 0.439 180 Y N 2.128 122.490 120.300 0.103 0.000 2.331 180 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 180 Y C 0.643 176.702 175.900 0.264 0.000 0.992 180 Y CA -0.975 57.310 58.100 0.308 0.000 1.121 180 Y CB 1.259 39.905 38.460 0.311 0.000 1.184 180 Y HN 0.336 nan 8.280 nan 0.000 0.469 181 K N 2.665 123.370 120.400 0.509 0.000 2.559 181 K HA 0.686 5.006 4.320 -0.000 0.000 0.249 181 K C -0.640 176.151 176.600 0.319 0.000 0.958 181 K CA -0.706 55.793 56.287 0.352 0.000 0.901 181 K CB 1.708 34.320 32.500 0.187 0.000 1.124 181 K HN 0.749 nan 8.250 nan 0.000 0.437 182 A N 2.513 125.457 122.820 0.207 0.000 2.445 182 A HA 0.085 4.405 4.320 -0.000 0.000 0.242 182 A C 0.474 178.037 177.584 -0.035 0.000 1.075 182 A CA -0.039 51.954 52.037 -0.074 0.000 0.777 182 A CB 0.262 18.968 19.000 -0.489 0.000 1.013 182 A HN 0.798 nan 8.150 nan 0.000 0.493 183 K N 0.348 120.707 120.400 -0.068 0.000 2.487 183 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 183 K C 0.259 176.818 176.600 -0.069 0.000 1.027 183 K CA 0.829 57.083 56.287 -0.055 0.000 1.054 183 K CB -0.120 32.343 32.500 -0.061 0.000 0.824 183 K HN 0.766 nan 8.250 nan 0.000 0.510 184 K N -1.593 118.746 120.400 -0.102 0.000 2.548 184 K HA 0.296 4.615 4.320 -0.000 0.000 0.282 184 K C -0.802 175.731 176.600 -0.113 0.000 1.006 184 K CA -0.965 55.267 56.287 -0.092 0.000 0.892 184 K CB 1.442 33.887 32.500 -0.091 0.000 1.499 184 K HN -0.310 nan 8.250 nan 0.000 0.433 185 V N 2.001 121.865 119.914 -0.084 0.000 2.529 185 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 185 V C 0.218 176.241 176.094 -0.118 0.000 1.028 185 V CA -0.149 62.103 62.300 -0.081 0.000 1.074 185 V CB 0.352 32.145 31.823 -0.050 0.000 0.958 185 V HN 0.578 nan 8.190 nan 0.000 0.481 186 V N 2.441 122.265 119.914 -0.150 0.000 3.102 186 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 186 V C -0.383 175.645 176.094 -0.111 0.000 1.135 186 V CA -1.124 61.063 62.300 -0.189 0.000 1.022 186 V CB 1.807 33.396 31.823 -0.389 0.000 1.056 186 V HN 0.782 nan 8.190 nan 0.000 0.436 187 Q N 1.206 120.948 119.800 -0.096 0.000 2.337 187 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 187 Q C -1.074 174.922 176.000 -0.007 0.000 1.002 187 Q CA -0.262 55.513 55.803 -0.047 0.000 0.888 187 Q CB 0.877 29.584 28.738 -0.053 0.000 1.222 187 Q HN 0.759 nan 8.270 nan 0.000 0.400 188 L N 6.811 128.047 121.223 0.021 0.000 2.312 188 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 188 L C -1.864 175.011 176.870 0.009 0.000 1.070 188 L CA -2.034 52.832 54.840 0.044 0.000 0.805 188 L CB 0.999 43.075 42.059 0.029 0.000 1.174 188 L HN 0.648 nan 8.230 nan 0.000 0.434 189 P HA 0.248 nan 4.420 nan 0.000 0.282 189 P C -1.250 176.087 177.300 0.062 0.000 1.259 189 P CA -0.623 62.481 63.100 0.007 0.000 0.826 189 P CB 1.349 33.047 31.700 -0.003 0.000 1.064 190 D N -0.296 120.153 120.400 0.081 0.000 2.383 190 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 190 D C -0.127 176.296 176.300 0.204 0.000 1.170 190 D CA -0.083 53.990 54.000 0.122 0.000 0.977 190 D CB -0.073 40.789 40.800 0.103 0.000 1.120 190 D HN 0.320 nan 8.370 nan 0.000 0.481 191 Y N 1.934 122.259 120.300 0.041 0.000 2.810 191 Y HA -0.013 4.537 4.550 -0.000 0.000 0.332 191 Y C 0.826 176.658 175.900 -0.112 0.000 1.243 191 Y CA 0.994 59.058 58.100 -0.060 0.000 1.537 191 Y CB -0.036 38.362 38.460 -0.103 0.000 1.265 191 Y HN 0.365 nan 8.280 nan 0.000 0.572 192 H N 3.254 121.930 119.070 -0.655 0.000 2.984 192 H HA 0.483 5.039 4.556 -0.000 0.000 0.277 192 H C -1.959 172.680 175.328 -1.149 0.000 1.502 192 H CA -1.253 54.385 56.048 -0.684 0.000 1.195 192 H CB 0.769 30.391 29.762 -0.234 0.000 1.866 192 H HN 0.472 nan 8.280 nan 0.000 0.594 193 F N -0.556 119.207 119.950 -0.311 0.000 2.588 193 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 193 F C -0.472 175.037 175.800 -0.485 0.000 1.069 193 F CA -1.051 56.650 58.000 -0.500 0.000 0.931 193 F CB 2.480 41.074 39.000 -0.678 0.000 1.260 193 F HN 0.284 nan 8.300 nan 0.000 0.465 194 V N 1.697 121.498 119.914 -0.188 0.000 2.447 194 V HA 0.312 4.431 4.120 -0.000 0.000 0.292 194 V C -1.078 174.863 176.094 -0.255 0.000 1.021 194 V CA -0.839 61.298 62.300 -0.272 0.000 0.850 194 V CB 1.528 33.153 31.823 -0.330 0.000 1.005 194 V HN 0.605 nan 8.190 nan 0.000 0.426 195 D N 3.318 123.609 120.400 -0.181 0.000 2.302 195 D HA 0.430 5.069 4.640 -0.000 0.000 0.248 195 D C -0.252 175.845 176.300 -0.338 0.000 1.094 195 D CA 0.096 54.023 54.000 -0.121 0.000 0.897 195 D CB 0.784 41.562 40.800 -0.037 0.000 1.200 195 D HN 0.511 nan 8.370 nan 0.000 0.429 196 H N 0.926 119.947 119.070 -0.082 0.000 2.768 196 H HA 0.555 5.111 4.556 -0.000 0.000 0.371 196 H C -0.619 174.677 175.328 -0.053 0.000 1.151 196 H CA -0.844 55.148 56.048 -0.094 0.000 1.165 196 H CB 2.193 31.889 29.762 -0.109 0.000 1.722 196 H HN 0.196 nan 8.280 nan 0.000 0.543 197 L N 0.971 122.260 121.223 0.110 0.000 2.505 197 L HA 0.631 4.970 4.340 -0.000 0.000 0.266 197 L C -0.683 176.284 176.870 0.162 0.000 0.954 197 L CA -0.770 54.151 54.840 0.134 0.000 0.852 197 L CB 1.785 43.932 42.059 0.146 0.000 1.282 197 L HN 0.683 nan 8.230 nan 0.000 0.403 198 M N 0.907 120.619 119.600 0.187 0.000 2.716 198 M HA 0.941 5.421 4.480 -0.000 0.000 0.278 198 M C -1.187 175.275 176.300 0.271 0.000 1.281 198 M CA -0.405 55.022 55.300 0.211 0.000 0.814 198 M CB 2.619 35.316 32.600 0.162 0.000 1.719 198 M HN 0.847 nan 8.290 nan 0.000 0.457 199 E N 0.643 121.018 120.200 0.292 0.000 2.389 199 E HA 0.394 4.744 4.350 -0.000 0.000 0.281 199 E C -2.086 174.668 176.600 0.257 0.000 1.072 199 E CA -0.812 55.751 56.400 0.271 0.000 0.845 199 E CB 1.670 31.512 29.700 0.236 0.000 1.239 199 E HN 0.839 nan 8.360 nan 0.000 0.434 200 I N 3.844 124.555 120.570 0.235 0.000 2.291 200 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 200 I C 1.434 177.640 176.117 0.148 0.000 1.064 200 I CA -0.080 61.345 61.300 0.208 0.000 1.269 200 I CB 1.167 39.313 38.000 0.244 0.000 1.418 200 I HN 0.790 nan 8.210 nan 0.000 0.485 201 T N 0.776 115.393 114.554 0.106 0.000 3.055 201 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 201 T C 0.686 175.377 174.700 -0.015 0.000 1.111 201 T CA 0.063 62.186 62.100 0.039 0.000 1.118 201 T CB 0.202 69.082 68.868 0.019 0.000 0.909 201 T HN 0.481 nan 8.240 nan 0.000 0.501 202 S N 0.389 116.076 115.700 -0.023 0.000 2.558 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 202 S C -1.930 172.592 174.600 -0.131 0.000 1.143 202 S CA -0.861 57.264 58.200 -0.124 0.000 0.865 202 S CB 1.202 64.328 63.200 -0.122 0.000 1.102 202 S HN 0.936 nan 8.310 nan 0.000 0.454 203 H N 0.143 119.051 119.070 -0.270 0.000 3.024 203 H HA 0.635 5.191 4.556 -0.000 0.000 0.324 203 H C -1.440 173.636 175.328 -0.421 0.000 1.347 203 H CA -0.821 54.969 56.048 -0.430 0.000 1.182 203 H CB 0.234 29.547 29.762 -0.748 0.000 1.889 203 H HN 0.507 nan 8.280 nan 0.000 0.528 204 D N 0.461 120.708 120.400 -0.255 0.000 2.466 204 D HA 0.157 4.797 4.640 -0.000 0.000 0.262 204 D C 1.189 177.413 176.300 -0.128 0.000 1.177 204 D CA -0.868 53.008 54.000 -0.207 0.000 1.035 204 D CB 1.083 41.798 40.800 -0.142 0.000 1.105 204 D HN 0.683 nan 8.370 nan 0.000 0.551 205 K N -0.777 119.566 120.400 -0.094 0.000 2.032 205 K HA -0.205 4.115 4.320 -0.000 0.000 0.218 205 K C 0.432 177.042 176.600 0.017 0.000 1.054 205 K CA 1.989 58.257 56.287 -0.032 0.000 0.941 205 K CB -0.154 32.331 32.500 -0.025 0.000 0.720 205 K HN 0.429 nan 8.250 nan 0.000 0.449 206 D N -0.912 119.499 120.400 0.019 0.000 2.358 206 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 206 D C -0.561 175.842 176.300 0.171 0.000 1.123 206 D CA 0.039 54.095 54.000 0.092 0.000 0.833 206 D CB 0.171 40.987 40.800 0.026 0.000 0.946 206 D HN 0.251 nan 8.370 nan 0.000 0.505 207 Y N 0.104 120.323 120.300 -0.135 0.000 3.589 207 Y HA -0.265 4.284 4.550 -0.000 0.000 0.218 207 Y C 1.306 177.060 175.900 -0.243 0.000 1.234 207 Y CA -0.065 57.864 58.100 -0.285 0.000 1.576 207 Y CB -2.607 35.606 38.460 -0.410 0.000 1.487 207 Y HN 0.139 nan 8.280 nan 0.000 0.616 208 N N 0.246 118.920 118.700 -0.044 0.000 2.416 208 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 208 N C 0.298 175.777 175.510 -0.051 0.000 1.036 208 N CA 0.940 53.983 53.050 -0.010 0.000 0.901 208 N CB 0.252 38.739 38.487 0.000 0.000 0.976 208 N HN 0.228 nan 8.380 nan 0.000 0.444 209 K N 1.041 121.367 120.400 -0.123 0.000 2.463 209 K HA 0.466 4.786 4.320 -0.000 0.000 0.255 209 K C -1.009 175.457 176.600 -0.223 0.000 0.942 209 K CA -0.515 55.690 56.287 -0.136 0.000 0.814 209 K CB 2.856 35.292 32.500 -0.106 0.000 1.122 209 K HN -0.314 nan 8.250 nan 0.000 0.425 210 V N 2.874 122.643 119.914 -0.241 0.000 2.733 210 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 210 V C -0.648 175.360 176.094 -0.144 0.000 1.084 210 V CA -1.033 61.103 62.300 -0.273 0.000 0.905 210 V CB 2.451 33.905 31.823 -0.615 0.000 1.010 210 V HN 0.550 nan 8.190 nan 0.000 0.424 211 K N 4.792 125.146 120.400 -0.076 0.000 2.244 211 K HA 0.791 5.111 4.320 -0.000 0.000 0.260 211 K C -1.368 175.258 176.600 0.044 0.000 0.951 211 K CA -0.580 55.694 56.287 -0.023 0.000 0.826 211 K CB 2.250 34.737 32.500 -0.022 0.000 1.108 211 K HN 0.463 nan 8.250 nan 0.000 0.433 212 L N 2.489 123.755 121.223 0.071 0.000 2.333 212 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 212 L C -1.064 175.917 176.870 0.184 0.000 1.010 212 L CA -1.285 53.641 54.840 0.144 0.000 0.818 212 L CB 1.250 43.399 42.059 0.151 0.000 1.306 212 L HN 0.582 nan 8.230 nan 0.000 0.430 213 Y N 1.297 121.641 120.300 0.073 0.000 2.470 213 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 213 Y C -1.135 174.819 175.900 0.090 0.000 1.021 213 Y CA -0.513 57.620 58.100 0.055 0.000 1.025 213 Y CB 1.873 40.360 38.460 0.046 0.000 1.266 213 Y HN 0.608 nan 8.280 nan 0.000 0.448 214 E N 4.908 124.738 120.200 -0.617 0.000 2.314 214 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 214 E C -2.077 174.223 176.600 -0.500 0.000 0.884 214 E CA -0.805 55.368 56.400 -0.377 0.000 0.753 214 E CB 1.730 31.370 29.700 -0.100 0.000 1.213 214 E HN 0.927 nan 8.360 nan 0.000 0.432 215 H N 1.882 120.761 119.070 -0.317 0.000 2.609 215 H HA 0.734 5.289 4.556 -0.000 0.000 0.344 215 H C -1.850 173.442 175.328 -0.061 0.000 1.040 215 H CA -0.627 55.317 56.048 -0.173 0.000 1.216 215 H CB 1.648 31.390 29.762 -0.034 0.000 1.529 215 H HN 0.529 nan 8.280 nan 0.000 0.519 216 A N 5.093 127.854 122.820 -0.099 0.000 2.486 216 A HA 0.510 4.830 4.320 -0.000 0.000 0.300 216 A C -1.488 175.940 177.584 -0.260 0.000 1.048 216 A CA -0.854 51.016 52.037 -0.279 0.000 0.696 216 A CB 2.033 20.888 19.000 -0.241 0.000 1.278 216 A HN 0.685 nan 8.150 nan 0.000 0.405 217 K N 1.599 121.810 120.400 -0.316 0.000 2.513 217 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 217 K C -0.652 175.825 176.600 -0.204 0.000 0.939 217 K CA -0.416 55.749 56.287 -0.203 0.000 0.793 217 K CB 2.018 34.431 32.500 -0.145 0.000 1.241 217 K HN 1.107 nan 8.250 nan 0.000 0.431 218 A N 2.776 125.403 122.820 -0.323 0.000 2.302 218 A HA 0.644 4.964 4.320 -0.000 0.000 0.285 218 A C -0.868 176.663 177.584 -0.088 0.000 1.105 218 A CA -0.052 51.748 52.037 -0.395 0.000 0.816 218 A CB 0.105 18.446 19.000 -1.099 0.000 1.067 218 A HN 1.009 nan 8.150 nan 0.000 0.489 219 H N -2.541 116.526 119.070 -0.004 0.000 2.932 219 H HA 0.552 5.108 4.556 -0.000 0.000 0.307 219 H C -0.147 175.345 175.328 0.273 0.000 1.391 219 H CA -0.114 55.983 56.048 0.082 0.000 1.130 219 H CB 0.683 30.468 29.762 0.037 0.000 1.836 219 H HN 0.440 nan 8.280 nan 0.000 0.522 220 S N -0.143 115.798 115.700 0.402 0.000 2.582 220 S HA 0.539 5.009 4.470 -0.000 0.000 0.234 220 S C 1.052 175.966 174.600 0.525 0.000 0.961 220 S CA 0.074 58.535 58.200 0.436 0.000 0.953 220 S CB -0.740 62.615 63.200 0.259 0.000 0.800 220 S HN 1.591 nan 8.310 nan 0.000 0.471 221 G N 1.180 110.309 108.800 0.548 0.000 2.796 221 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.571 221 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.571 221 G C -0.689 174.225 174.900 0.024 0.000 1.370 221 G CA -0.540 44.590 45.100 0.050 0.000 0.856 221 G HN 0.756 nan 8.290 nan 0.000 0.538 222 L N 2.699 123.876 121.223 -0.076 0.000 2.499 222 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 222 L C -0.524 176.344 176.870 -0.004 0.000 1.195 222 L CA -0.763 54.044 54.840 -0.055 0.000 0.882 222 L CB -0.056 41.961 42.059 -0.071 0.000 1.133 222 L HN 0.662 nan 8.230 nan 0.000 0.483 223 P HA 0.081 nan 4.420 nan 0.000 0.271 223 P C 0.178 177.484 177.300 0.009 0.000 1.218 223 P CA -0.399 62.711 63.100 0.017 0.000 0.780 223 P CB 0.707 32.414 31.700 0.011 0.000 0.901 224 R N 0.961 121.471 120.500 0.016 0.000 2.105 224 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 224 R C 0.690 176.992 176.300 0.004 0.000 1.135 224 R CA 0.892 56.998 56.100 0.010 0.000 0.967 224 R CB -0.225 30.083 30.300 0.014 0.000 0.861 224 R HN 0.491 nan 8.270 nan 0.000 0.442 225 L N 1.003 122.228 121.223 0.004 0.000 2.334 225 L HA 0.339 4.678 4.340 -0.000 0.000 0.277 225 L C 0.198 177.066 176.870 -0.003 0.000 1.075 225 L CA -0.830 54.011 54.840 0.001 0.000 0.804 225 L CB 1.466 43.527 42.059 0.003 0.000 1.174 225 L HN 0.117 nan 8.230 nan 0.000 0.438 226 A N 3.466 126.283 122.820 -0.005 0.000 2.351 226 A HA 0.374 4.694 4.320 -0.000 0.000 0.257 226 A C 0.263 177.843 177.584 -0.007 0.000 1.087 226 A CA -0.109 51.923 52.037 -0.008 0.000 0.798 226 A CB 0.548 19.543 19.000 -0.008 0.000 1.033 226 A HN 0.865 nan 8.150 nan 0.000 0.488 227 K N 0.000 120.395 120.400 -0.009 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 227 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543