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 3dsl_1_A DATA FIRST_RESID 3 DATA SEQUENCE QKYNPFRYVE LFIVVDQGMV TKNNGDLDKI KARMYELANI VNEILRYLYM DATA SEQUENCE HAALVGLEIW SNGDKITVKP DVDYTLNSFA EWRKTDLLTR KKHDNAQLLT DATA SEQUENCE AIDFNGPTIG YAYIGSMcHP KRSVAIVEDY SPINLVVAVI MAHEMGHNLG DATA SEQUENCE IHHDTDFcSc GDYPcIMGPT ISNEPSKFFS NcSYIQCWDF IMKENPQcIL DATA SEQUENCE NEPLGTDIVS PPVcGNELLE VGEEcDcGTP ENcQNEccDA ATcKLKSGSQ DATA SEQUENCE cGHGDccEQc KFSKSGTEcR ASMSEcDPAE HcTGQSSEcP ADVFHKNGQP DATA SEQUENCE cLDNYGYcYN GNcPIMYHQc YALFGADVYE AEDScFKDNQ KGNYYGYcRK DATA SEQUENCE ENGKKIPcAP EDVKcGRLYc KDNSPGQNNP cKMFYSNDDE HKGMVLPGTK DATA SEQUENCE cADGKVcSNG HcVDVA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.032 176.000 0.053 0.000 1.003 3 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 3 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 4 K N 0.321 120.750 120.400 0.049 0.000 2.580 4 K HA -0.130 3.955 4.320 -0.392 0.000 0.278 4 K C -0.504 176.165 176.600 0.114 0.000 0.960 4 K CA 0.198 56.530 56.287 0.075 0.000 0.988 4 K CB 0.262 32.792 32.500 0.049 0.000 0.887 4 K HN 0.376 nan 8.250 nan 0.000 0.509 5 Y N 2.062 122.383 120.300 0.034 0.000 2.404 5 Y HA 0.067 4.381 4.550 -0.393 0.000 0.344 5 Y C -0.189 175.758 175.900 0.078 0.000 0.995 5 Y CA -0.664 57.464 58.100 0.045 0.000 1.201 5 Y CB 0.707 39.180 38.460 0.021 0.000 1.151 5 Y HN 0.636 nan 8.280 nan 0.000 0.517 6 N N 8.173 126.529 118.700 -0.574 0.000 2.422 6 N HA 0.203 4.707 4.740 -0.392 0.000 0.264 6 N C -2.097 172.920 175.510 -0.822 0.000 1.063 6 N CA -2.222 50.580 53.050 -0.414 0.000 0.959 6 N CB 1.728 40.201 38.487 -0.022 0.000 1.087 6 N HN 0.457 nan 8.380 nan 0.000 0.483 7 P HA 0.029 nan 4.420 nan 0.000 0.221 7 P C -0.111 177.144 177.300 -0.076 0.000 1.150 7 P CA 0.897 63.803 63.100 -0.323 0.000 0.800 7 P CB 0.128 31.671 31.700 -0.262 0.000 0.787 8 F N -0.130 119.850 119.950 0.049 0.000 2.370 8 F HA 0.268 4.559 4.527 -0.394 0.000 0.324 8 F C 1.602 177.445 175.800 0.071 0.000 1.116 8 F CA -0.308 57.741 58.000 0.082 0.000 1.123 8 F CB 0.651 39.574 39.000 -0.128 0.000 1.238 8 F HN -0.342 nan 8.300 nan 0.000 0.536 9 R N 1.057 121.652 120.500 0.159 0.000 2.810 9 R HA 0.510 4.614 4.340 -0.392 0.000 0.245 9 R C -1.742 174.575 176.300 0.028 0.000 1.168 9 R CA -1.099 55.101 56.100 0.167 0.000 1.096 9 R CB 1.072 31.385 30.300 0.021 0.000 1.259 9 R HN 0.634 nan 8.270 nan 0.000 0.518 10 Y N -1.082 119.310 120.300 0.154 0.000 2.362 10 Y HA 0.270 4.585 4.550 -0.392 0.000 0.326 10 Y C -0.463 175.510 175.900 0.123 0.000 1.083 10 Y CA -0.890 57.316 58.100 0.177 0.000 1.073 10 Y CB 2.219 40.783 38.460 0.175 0.000 1.211 10 Y HN 0.047 nan 8.280 nan 0.000 0.433 11 V N 3.945 123.999 119.914 0.233 0.000 2.334 11 V HA 0.154 4.039 4.120 -0.392 0.000 0.267 11 V C -0.134 176.079 176.094 0.200 0.000 1.040 11 V CA -0.711 61.696 62.300 0.178 0.000 0.866 11 V CB 0.788 32.685 31.823 0.124 0.000 1.019 11 V HN 0.714 nan 8.190 nan 0.000 0.468 12 E N 4.750 125.068 120.200 0.196 0.000 1.858 12 E HA 0.143 4.258 4.350 -0.392 0.000 0.267 12 E C -0.289 176.459 176.600 0.246 0.000 1.215 12 E CA -0.495 56.026 56.400 0.202 0.000 0.952 12 E CB 0.869 30.681 29.700 0.187 0.000 1.058 12 E HN 0.409 nan 8.360 nan 0.000 0.407 13 L N 2.929 124.286 121.223 0.223 0.000 2.436 13 L HA 0.335 4.440 4.340 -0.392 0.000 0.265 13 L C -0.993 176.064 176.870 0.311 0.000 1.168 13 L CA 0.114 55.106 54.840 0.254 0.000 0.815 13 L CB 0.341 42.505 42.059 0.175 0.000 1.109 13 L HN 0.370 nan 8.230 nan 0.000 0.462 14 F N 4.928 125.018 119.950 0.233 0.000 2.539 14 F HA 0.536 4.826 4.527 -0.396 0.000 0.328 14 F C -0.581 175.306 175.800 0.146 0.000 1.148 14 F CA -0.689 57.397 58.000 0.144 0.000 0.940 14 F CB 1.007 40.005 39.000 -0.003 0.000 1.194 14 F HN 0.301 nan 8.300 nan 0.000 0.438 15 I N 6.689 127.263 120.570 0.007 0.000 2.353 15 I HA 0.428 4.363 4.170 -0.392 0.000 0.293 15 I C -0.746 175.409 176.117 0.062 0.000 0.992 15 I CA -0.943 60.386 61.300 0.049 0.000 1.268 15 I CB 1.554 39.513 38.000 -0.069 0.000 1.387 15 I HN 0.207 nan 8.210 nan 0.000 0.478 16 V N 6.790 126.738 119.914 0.056 0.000 2.628 16 V HA 0.481 4.366 4.120 -0.392 0.000 0.306 16 V C -0.161 175.728 176.094 -0.341 0.000 1.045 16 V CA -0.698 61.508 62.300 -0.158 0.000 0.905 16 V CB 2.338 34.030 31.823 -0.218 0.000 0.997 16 V HN 0.411 nan 8.190 nan 0.000 0.436 17 V N 3.524 123.179 119.914 -0.432 0.000 2.487 17 V HA 0.420 4.305 4.120 -0.392 0.000 0.298 17 V C -0.564 175.334 176.094 -0.325 0.000 1.028 17 V CA -0.782 61.333 62.300 -0.307 0.000 0.860 17 V CB 1.910 33.620 31.823 -0.189 0.000 0.991 17 V HN 1.038 nan 8.190 nan 0.000 0.427 18 D N 3.358 123.638 120.400 -0.200 0.000 2.329 18 D HA 0.122 4.526 4.640 -0.392 0.000 0.246 18 D C 0.920 177.256 176.300 0.061 0.000 1.111 18 D CA -0.487 53.496 54.000 -0.028 0.000 0.941 18 D CB 1.583 42.386 40.800 0.006 0.000 1.169 18 D HN 0.394 nan 8.370 nan 0.000 0.441 19 Q N 2.017 121.917 119.800 0.166 0.000 2.062 19 Q HA -0.136 3.969 4.340 -0.392 0.000 0.209 19 Q C 2.082 178.108 176.000 0.045 0.000 0.996 19 Q CA 2.768 58.638 55.803 0.111 0.000 0.859 19 Q CB -1.102 27.702 28.738 0.110 0.000 0.920 19 Q HN 0.773 nan 8.270 nan 0.000 0.415 20 G N 0.627 109.444 108.800 0.027 0.000 2.681 20 G HA2 -0.370 3.355 3.960 -0.392 0.000 0.220 20 G HA3 -0.370 3.355 3.960 -0.392 0.000 0.220 20 G C 1.446 176.335 174.900 -0.017 0.000 1.210 20 G CA 1.508 46.603 45.100 -0.009 0.000 0.783 20 G HN 0.411 nan 8.290 nan 0.000 0.609 21 M N -0.007 119.578 119.600 -0.025 0.000 2.143 21 M HA -0.127 4.117 4.480 -0.392 0.000 0.258 21 M C 2.755 179.038 176.300 -0.028 0.000 1.071 21 M CA 1.150 56.428 55.300 -0.036 0.000 1.088 21 M CB -0.598 31.971 32.600 -0.052 0.000 1.360 21 M HN 0.184 nan 8.290 nan 0.000 0.404 22 V N -0.033 119.874 119.914 -0.013 0.000 2.270 22 V HA -0.258 3.626 4.120 -0.392 0.000 0.245 22 V C 2.258 178.347 176.094 -0.008 0.000 1.043 22 V CA 2.303 64.599 62.300 -0.007 0.000 1.014 22 V CB -1.035 30.798 31.823 0.016 0.000 0.645 22 V HN 0.505 nan 8.190 nan 0.000 0.447 23 T N -0.715 113.837 114.554 -0.004 0.000 2.833 23 T HA -0.246 3.868 4.350 -0.392 0.000 0.269 23 T C 1.872 176.563 174.700 -0.015 0.000 1.054 23 T CA 1.529 63.625 62.100 -0.007 0.000 1.135 23 T CB -0.223 68.642 68.868 -0.005 0.000 0.869 23 T HN 0.413 nan 8.240 nan 0.000 0.466 24 K N 1.380 121.768 120.400 -0.020 0.000 2.074 24 K HA -0.078 4.006 4.320 -0.392 0.000 0.209 24 K C 1.602 178.187 176.600 -0.025 0.000 1.048 24 K CA 1.167 57.438 56.287 -0.026 0.000 0.926 24 K CB -0.036 32.445 32.500 -0.032 0.000 0.713 24 K HN 0.204 nan 8.250 nan 0.000 0.444 25 N N 1.076 119.762 118.700 -0.024 0.000 2.295 25 N HA 0.030 4.535 4.740 -0.392 0.000 0.221 25 N C -0.839 174.661 175.510 -0.017 0.000 1.129 25 N CA 0.182 53.218 53.050 -0.023 0.000 0.836 25 N CB 0.165 38.634 38.487 -0.030 0.000 1.040 25 N HN 0.257 nan 8.380 nan 0.000 0.494 26 N N -0.181 118.511 118.700 -0.013 0.000 2.708 26 N HA -0.261 4.244 4.740 -0.392 0.000 0.249 26 N C 0.869 176.376 175.510 -0.005 0.000 1.097 26 N CA 0.364 53.409 53.050 -0.009 0.000 0.710 26 N CB -0.944 37.537 38.487 -0.010 0.000 1.032 26 N HN 0.466 nan 8.380 nan 0.000 0.551 27 G N -0.158 108.639 108.800 -0.004 0.000 2.234 27 G HA2 -0.357 3.368 3.960 -0.392 0.000 0.260 27 G HA3 -0.357 3.368 3.960 -0.392 0.000 0.260 27 G C -0.055 174.845 174.900 -0.001 0.000 0.987 27 G CA 0.250 45.351 45.100 0.001 0.000 0.625 27 G HN 0.572 nan 8.290 nan 0.000 0.532 28 D N 1.250 121.646 120.400 -0.007 0.000 2.501 28 D HA 0.164 4.568 4.640 -0.392 0.000 0.268 28 D C 1.822 178.113 176.300 -0.015 0.000 1.361 28 D CA -0.036 53.959 54.000 -0.008 0.000 1.258 28 D CB 0.045 40.838 40.800 -0.012 0.000 1.136 28 D HN 0.132 nan 8.370 nan 0.000 0.528 29 L N 3.097 124.315 121.223 -0.008 0.000 2.017 29 L HA -0.159 3.945 4.340 -0.392 0.000 0.208 29 L C 1.956 178.812 176.870 -0.023 0.000 1.073 29 L CA 1.438 56.270 54.840 -0.014 0.000 0.745 29 L CB -0.475 41.586 42.059 0.004 0.000 0.894 29 L HN 0.266 nan 8.230 nan 0.000 0.432 30 D N -0.682 119.715 120.400 -0.004 0.000 2.190 30 D HA -0.224 4.180 4.640 -0.392 0.000 0.200 30 D C 2.240 178.534 176.300 -0.009 0.000 0.992 30 D CA 1.046 55.051 54.000 0.008 0.000 0.854 30 D CB 0.046 40.859 40.800 0.023 0.000 0.936 30 D HN 0.284 nan 8.370 nan 0.000 0.462 31 K N 0.013 120.400 120.400 -0.022 0.000 2.076 31 K HA 0.008 4.093 4.320 -0.392 0.000 0.204 31 K C 2.239 178.800 176.600 -0.066 0.000 1.051 31 K CA 0.249 56.519 56.287 -0.029 0.000 0.949 31 K CB 0.051 32.537 32.500 -0.023 0.000 0.726 31 K HN 0.054 nan 8.250 nan 0.000 0.443 32 I N 1.593 122.114 120.570 -0.081 0.000 2.069 32 I HA -0.397 3.538 4.170 -0.392 0.000 0.237 32 I C 2.174 178.157 176.117 -0.224 0.000 1.053 32 I CA 1.693 62.919 61.300 -0.123 0.000 1.311 32 I CB -0.387 37.549 38.000 -0.106 0.000 1.030 32 I HN 0.185 nan 8.210 nan 0.000 0.398 33 K N 0.855 121.090 120.400 -0.275 0.000 2.052 33 K HA -0.280 3.805 4.320 -0.392 0.000 0.215 33 K C 2.217 178.337 176.600 -0.799 0.000 1.053 33 K CA 2.007 57.935 56.287 -0.599 0.000 0.934 33 K CB -0.506 31.790 32.500 -0.339 0.000 0.717 33 K HN 0.420 nan 8.250 nan 0.000 0.450 34 A N 1.382 124.054 122.820 -0.246 0.000 1.917 34 A HA -0.249 3.836 4.320 -0.392 0.000 0.219 34 A C 2.160 179.716 177.584 -0.047 0.000 1.182 34 A CA 1.968 54.010 52.037 0.008 0.000 0.633 34 A CB -0.543 18.490 19.000 0.055 0.000 0.819 34 A HN 0.300 nan 8.150 nan 0.000 0.448 35 R N -1.525 118.909 120.500 -0.111 0.000 2.073 35 R HA -0.066 4.039 4.340 -0.392 0.000 0.229 35 R C 2.025 178.263 176.300 -0.104 0.000 1.120 35 R CA 1.549 57.603 56.100 -0.077 0.000 0.967 35 R CB -0.256 30.001 30.300 -0.071 0.000 0.862 35 R HN 0.383 nan 8.270 nan 0.000 0.436 36 M N -0.199 119.271 119.600 -0.216 0.000 2.267 36 M HA -0.181 4.063 4.480 -0.392 0.000 0.263 36 M C 1.690 177.916 176.300 -0.124 0.000 1.063 36 M CA 1.460 56.635 55.300 -0.208 0.000 1.090 36 M CB -0.925 31.496 32.600 -0.299 0.000 1.392 36 M HN 0.267 nan 8.290 nan 0.000 0.422 37 Y N -0.436 119.845 120.300 -0.032 0.000 2.314 37 Y HA -0.123 4.192 4.550 -0.391 0.000 0.293 37 Y C 2.646 178.536 175.900 -0.016 0.000 1.129 37 Y CA 0.470 58.554 58.100 -0.027 0.000 1.201 37 Y CB -0.086 38.358 38.460 -0.026 0.000 0.999 37 Y HN 0.279 nan 8.280 nan 0.000 0.541 38 E N 0.067 120.334 120.200 0.111 0.000 2.086 38 E HA -0.107 4.008 4.350 -0.392 0.000 0.190 38 E C 2.092 178.718 176.600 0.042 0.000 0.975 38 E CA 0.368 56.808 56.400 0.067 0.000 0.813 38 E CB 0.034 29.760 29.700 0.042 0.000 0.768 38 E HN 0.288 nan 8.360 nan 0.000 0.457 39 L N 1.286 122.523 121.223 0.023 0.000 1.997 39 L HA -0.226 3.878 4.340 -0.392 0.000 0.216 39 L C 2.560 179.454 176.870 0.039 0.000 1.074 39 L CA 2.040 56.891 54.840 0.019 0.000 0.763 39 L CB -1.800 40.260 42.059 0.001 0.000 0.890 39 L HN 0.063 nan 8.230 nan 0.000 0.434 40 A N -0.429 122.422 122.820 0.051 0.000 1.903 40 A HA -0.268 3.817 4.320 -0.392 0.000 0.219 40 A C 2.159 179.786 177.584 0.071 0.000 1.191 40 A CA 2.160 54.238 52.037 0.069 0.000 0.638 40 A CB -0.721 18.331 19.000 0.085 0.000 0.823 40 A HN 0.586 nan 8.150 nan 0.000 0.451 41 N N -0.570 118.168 118.700 0.064 0.000 2.309 41 N HA -0.037 4.468 4.740 -0.392 0.000 0.182 41 N C 1.647 177.188 175.510 0.052 0.000 1.018 41 N CA 1.341 54.423 53.050 0.054 0.000 0.876 41 N CB -0.178 38.334 38.487 0.041 0.000 0.972 41 N HN 0.573 nan 8.380 nan 0.000 0.434 42 I N 0.343 120.940 120.570 0.044 0.000 2.406 42 I HA -0.145 3.789 4.170 -0.392 0.000 0.249 42 I C 2.079 178.229 176.117 0.056 0.000 1.122 42 I CA 0.447 61.768 61.300 0.035 0.000 1.431 42 I CB 0.019 38.026 38.000 0.012 0.000 1.087 42 I HN -0.136 nan 8.210 nan 0.000 0.424 43 V N 1.221 121.177 119.914 0.070 0.000 2.427 43 V HA -0.270 3.614 4.120 -0.392 0.000 0.248 43 V C 2.166 178.342 176.094 0.135 0.000 1.051 43 V CA 2.290 64.651 62.300 0.101 0.000 1.048 43 V CB -0.916 30.964 31.823 0.096 0.000 0.666 43 V HN 0.521 nan 8.190 nan 0.000 0.456 44 N N 0.106 118.882 118.700 0.126 0.000 2.270 44 N HA -0.167 4.338 4.740 -0.392 0.000 0.181 44 N C 1.816 177.428 175.510 0.170 0.000 1.016 44 N CA 1.382 54.527 53.050 0.158 0.000 0.870 44 N CB -0.055 38.514 38.487 0.137 0.000 0.979 44 N HN 0.539 nan 8.380 nan 0.000 0.431 45 E N 0.037 120.313 120.200 0.126 0.000 2.038 45 E HA -0.151 3.964 4.350 -0.392 0.000 0.195 45 E C 1.849 178.540 176.600 0.152 0.000 1.000 45 E CA 1.411 57.881 56.400 0.117 0.000 0.803 45 E CB -0.120 29.620 29.700 0.066 0.000 0.750 45 E HN 0.427 nan 8.360 nan 0.000 0.448 46 I N 0.652 121.312 120.570 0.151 0.000 2.208 46 I HA -0.296 3.639 4.170 -0.392 0.000 0.245 46 I C 2.112 178.467 176.117 0.397 0.000 1.097 46 I CA 1.019 62.452 61.300 0.222 0.000 1.363 46 I CB -0.100 37.998 38.000 0.163 0.000 1.051 46 I HN 0.165 nan 8.210 nan 0.000 0.413 47 L N 0.060 121.470 121.223 0.313 0.000 2.552 47 L HA -0.043 4.061 4.340 -0.392 0.000 0.227 47 L C 2.492 179.434 176.870 0.119 0.000 1.146 47 L CA 0.376 55.330 54.840 0.190 0.000 0.858 47 L CB -0.449 41.660 42.059 0.083 0.000 0.969 47 L HN 0.164 nan 8.230 nan 0.000 0.451 48 R N -0.471 120.147 120.500 0.198 0.000 2.096 48 R HA -0.249 3.856 4.340 -0.392 0.000 0.235 48 R C 2.354 178.724 176.300 0.118 0.000 1.127 48 R CA 1.579 57.787 56.100 0.180 0.000 0.968 48 R CB -0.314 30.115 30.300 0.215 0.000 0.861 48 R HN 0.297 nan 8.270 nan 0.000 0.440 49 Y N 0.839 121.194 120.300 0.092 0.000 2.151 49 Y HA -0.205 4.108 4.550 -0.396 0.000 0.284 49 Y C 1.389 177.384 175.900 0.159 0.000 1.166 49 Y CA 1.289 59.458 58.100 0.114 0.000 1.163 49 Y CB -0.271 38.329 38.460 0.233 0.000 0.974 49 Y HN 0.057 nan 8.280 nan 0.000 0.511 50 L N -0.069 121.107 121.223 -0.077 0.000 2.650 50 L HA -0.024 4.080 4.340 -0.392 0.000 0.235 50 L C 0.023 176.917 176.870 0.040 0.000 1.149 50 L CA 0.592 55.325 54.840 -0.179 0.000 0.887 50 L CB -2.070 39.702 42.059 -0.479 0.000 1.021 50 L HN 0.414 nan 8.230 nan 0.000 0.441 51 Y N -1.752 118.422 120.300 -0.210 0.000 3.589 51 Y HA -0.306 4.009 4.550 -0.393 0.000 0.218 51 Y C 0.604 176.076 175.900 -0.712 0.000 1.234 51 Y CA 0.326 57.965 58.100 -0.769 0.000 1.576 51 Y CB -0.863 37.302 38.460 -0.492 0.000 1.487 51 Y HN 0.105 nan 8.280 nan 0.000 0.616 52 M N -0.590 118.873 119.600 -0.229 0.000 2.572 52 M HA 0.467 4.711 4.480 -0.392 0.000 0.299 52 M C -0.127 176.105 176.300 -0.115 0.000 1.205 52 M CA -0.531 54.694 55.300 -0.126 0.000 0.876 52 M CB 2.111 34.601 32.600 -0.184 0.000 1.728 52 M HN 0.022 nan 8.290 nan 0.000 0.458 53 H N 0.048 119.133 119.070 0.025 0.000 2.710 53 H HA 0.784 5.104 4.556 -0.393 0.000 0.361 53 H C -0.907 174.452 175.328 0.051 0.000 1.175 53 H CA -0.818 55.224 56.048 -0.011 0.000 1.206 53 H CB 2.037 31.695 29.762 -0.174 0.000 1.750 53 H HN 0.764 nan 8.280 nan 0.000 0.553 54 A N 0.830 123.788 122.820 0.230 0.000 2.332 54 A HA 0.680 4.765 4.320 -0.392 0.000 0.300 54 A C -0.832 176.847 177.584 0.158 0.000 1.153 54 A CA -0.445 51.697 52.037 0.176 0.000 0.764 54 A CB 0.677 19.763 19.000 0.144 0.000 1.174 54 A HN 0.712 nan 8.150 nan 0.000 0.467 55 A N 2.413 125.332 122.820 0.165 0.000 2.332 55 A HA 0.609 4.693 4.320 -0.392 0.000 0.300 55 A C -0.815 176.837 177.584 0.113 0.000 1.153 55 A CA -0.498 51.617 52.037 0.130 0.000 0.764 55 A CB 0.717 19.806 19.000 0.147 0.000 1.174 55 A HN 1.521 nan 8.150 nan 0.000 0.467 56 L N 4.719 125.991 121.223 0.082 0.000 2.363 56 L HA 0.384 4.489 4.340 -0.392 0.000 0.286 56 L C 0.834 177.723 176.870 0.031 0.000 1.106 56 L CA 0.373 55.248 54.840 0.058 0.000 0.859 56 L CB 0.842 42.939 42.059 0.064 0.000 1.223 56 L HN 0.764 nan 8.230 nan 0.000 0.446 57 V N 2.098 122.037 119.914 0.043 0.000 3.542 57 V HA 0.718 4.602 4.120 -0.392 0.000 0.296 57 V C 0.622 176.698 176.094 -0.031 0.000 1.364 57 V CA 0.429 62.760 62.300 0.052 0.000 1.118 57 V CB -0.467 31.441 31.823 0.142 0.000 0.972 57 V HN 0.837 nan 8.190 nan 0.000 0.430 58 G N 0.506 109.110 108.800 -0.326 0.000 2.716 58 G HA2 0.533 4.258 3.960 -0.392 0.000 0.299 58 G HA3 0.533 4.258 3.960 -0.392 0.000 0.299 58 G C -2.229 171.887 174.900 -1.307 0.000 1.450 58 G CA -0.508 44.043 45.100 -0.915 0.000 0.968 58 G HN 0.383 nan 8.290 nan 0.000 0.566 59 L N 0.980 121.755 121.223 -0.745 0.000 2.376 59 L HA 0.878 4.983 4.340 -0.392 0.000 0.275 59 L C -0.511 176.244 176.870 -0.191 0.000 0.987 59 L CA -0.911 53.654 54.840 -0.457 0.000 0.828 59 L CB 1.982 43.896 42.059 -0.242 0.000 1.249 59 L HN 0.682 nan 8.230 nan 0.000 0.409 60 E N 5.163 125.338 120.200 -0.041 0.000 2.325 60 E HA 0.472 4.586 4.350 -0.392 0.000 0.248 60 E C -1.518 175.074 176.600 -0.012 0.000 0.912 60 E CA -0.541 55.951 56.400 0.153 0.000 0.782 60 E CB 0.874 30.871 29.700 0.495 0.000 1.264 60 E HN 0.613 nan 8.360 nan 0.000 0.417 61 I N 3.757 124.340 120.570 0.022 0.000 2.342 61 I HA 0.176 4.111 4.170 -0.392 0.000 0.291 61 I C -0.156 176.067 176.117 0.177 0.000 1.010 61 I CA -0.393 60.899 61.300 -0.013 0.000 1.308 61 I CB 0.492 38.489 38.000 -0.005 0.000 1.400 61 I HN 0.570 nan 8.210 nan 0.000 0.488 62 W N 5.915 127.224 121.300 0.014 0.000 1.395 62 W HA 0.162 4.589 4.660 -0.388 0.000 0.451 62 W C 1.430 177.949 176.519 -0.001 0.000 0.619 62 W CA -0.553 56.794 57.345 0.003 0.000 2.212 62 W CB -1.030 28.410 29.460 -0.033 0.000 1.537 62 W HN 0.683 nan 8.180 nan 0.000 0.275 63 S N -2.055 113.764 115.700 0.199 0.000 2.515 63 S HA -0.155 4.079 4.470 -0.392 0.000 0.231 63 S C 1.448 176.104 174.600 0.092 0.000 0.987 63 S CA 0.816 59.083 58.200 0.112 0.000 0.936 63 S CB 0.008 63.255 63.200 0.078 0.000 0.766 63 S HN 0.530 nan 8.310 nan 0.000 0.528 64 N N 1.668 120.431 118.700 0.105 0.000 2.131 64 N HA 0.231 4.735 4.740 -0.392 0.000 0.190 64 N C 0.528 176.059 175.510 0.034 0.000 1.055 64 N CA 0.961 54.044 53.050 0.056 0.000 0.853 64 N CB 0.300 38.812 38.487 0.041 0.000 1.035 64 N HN 0.501 nan 8.380 nan 0.000 0.440 65 G N 0.169 108.974 108.800 0.010 0.000 2.702 65 G HA2 0.157 3.881 3.960 -0.392 0.000 0.296 65 G HA3 0.157 3.881 3.960 -0.392 0.000 0.296 65 G C -1.948 172.872 174.900 -0.134 0.000 1.463 65 G CA -0.640 44.446 45.100 -0.024 0.000 0.890 65 G HN 0.149 nan 8.290 nan 0.000 0.534 66 D N 0.788 121.155 120.400 -0.056 0.000 2.581 66 D HA 0.039 4.444 4.640 -0.392 0.000 0.238 66 D C 1.185 177.120 176.300 -0.608 0.000 1.145 66 D CA 0.491 54.403 54.000 -0.146 0.000 0.866 66 D CB 1.455 42.295 40.800 0.068 0.000 1.151 66 D HN 0.419 nan 8.370 nan 0.000 0.500 67 K N 1.884 121.371 120.400 -1.521 0.000 2.444 67 K HA 0.119 4.204 4.320 -0.392 0.000 0.193 67 K C 0.861 177.070 176.600 -0.653 0.000 1.024 67 K CA 0.298 55.912 56.287 -1.123 0.000 1.077 67 K CB 0.105 31.764 32.500 -1.401 0.000 0.833 67 K HN 0.537 nan 8.250 nan 0.000 0.517 68 I N -3.357 116.919 120.570 -0.490 0.000 3.074 68 I HA 0.292 4.227 4.170 -0.392 0.000 0.310 68 I C -0.793 175.344 176.117 0.034 0.000 1.153 68 I CA -1.050 60.197 61.300 -0.088 0.000 0.993 68 I CB 2.196 40.238 38.000 0.071 0.000 1.237 68 I HN -0.306 nan 8.210 nan 0.000 0.443 69 T N 3.473 118.110 114.554 0.137 0.000 2.769 69 T HA 0.273 4.388 4.350 -0.392 0.000 0.293 69 T C 0.097 174.954 174.700 0.261 0.000 0.931 69 T CA -0.285 61.919 62.100 0.173 0.000 1.139 69 T CB 0.458 69.445 68.868 0.198 0.000 0.881 69 T HN 0.376 nan 8.240 nan 0.000 0.532 70 V N 5.885 125.915 119.914 0.193 0.000 2.356 70 V HA 0.206 4.090 4.120 -0.392 0.000 0.258 70 V C 0.657 176.849 176.094 0.163 0.000 1.065 70 V CA -0.448 61.983 62.300 0.217 0.000 0.935 70 V CB -0.150 31.764 31.823 0.152 0.000 1.061 70 V HN 0.714 nan 8.190 nan 0.000 0.484 71 K N 5.763 126.331 120.400 0.280 0.000 2.143 71 K HA 0.349 4.434 4.320 -0.392 0.000 0.272 71 K C -1.680 175.050 176.600 0.216 0.000 1.001 71 K CA -1.743 54.652 56.287 0.181 0.000 0.915 71 K CB 1.730 34.314 32.500 0.140 0.000 1.047 71 K HN 0.184 nan 8.250 nan 0.000 0.458 72 P HA -0.214 nan 4.420 nan 0.000 0.216 72 P C -0.137 177.334 177.300 0.285 0.000 1.153 72 P CA 1.383 64.528 63.100 0.074 0.000 0.858 72 P CB 0.013 31.716 31.700 0.006 0.000 0.789 73 D N -0.232 120.282 120.400 0.190 0.000 2.348 73 D HA -0.031 4.373 4.640 -0.392 0.000 0.253 73 D C 0.895 177.292 176.300 0.161 0.000 1.161 73 D CA -0.138 53.943 54.000 0.135 0.000 0.876 73 D CB 1.306 42.149 40.800 0.071 0.000 1.160 73 D HN -0.125 nan 8.370 nan 0.000 0.459 74 V N 3.242 123.108 119.914 -0.080 0.000 3.406 74 V HA -0.084 3.800 4.120 -0.392 0.000 0.263 74 V C 1.568 177.481 176.094 -0.301 0.000 1.172 74 V CA 0.993 63.034 62.300 -0.432 0.000 1.140 74 V CB -0.178 31.069 31.823 -0.960 0.000 0.784 74 V HN 0.641 nan 8.190 nan 0.000 0.467 75 D N -1.182 119.131 120.400 -0.145 0.000 2.162 75 D HA -0.163 4.242 4.640 -0.392 0.000 0.205 75 D C 1.855 178.239 176.300 0.140 0.000 0.964 75 D CA 1.052 55.098 54.000 0.076 0.000 0.847 75 D CB 0.162 41.011 40.800 0.082 0.000 0.988 75 D HN 0.557 nan 8.370 nan 0.000 0.480 76 Y N 1.838 122.172 120.300 0.058 0.000 2.070 76 Y HA -0.240 4.073 4.550 -0.396 0.000 0.280 76 Y C 2.378 178.357 175.900 0.132 0.000 1.148 76 Y CA 2.517 60.674 58.100 0.094 0.000 1.125 76 Y CB -0.751 37.761 38.460 0.086 0.000 0.975 76 Y HN -0.135 nan 8.280 nan 0.000 0.492 77 T N 1.514 116.229 114.554 0.268 0.000 2.778 77 T HA -0.238 3.876 4.350 -0.392 0.000 0.269 77 T C 1.769 176.542 174.700 0.123 0.000 1.050 77 T CA 1.662 63.895 62.100 0.221 0.000 1.137 77 T CB -0.611 68.501 68.868 0.407 0.000 0.860 77 T HN 0.419 nan 8.240 nan 0.000 0.468 78 L N 1.584 122.865 121.223 0.096 0.000 2.044 78 L HA 0.092 4.197 4.340 -0.392 0.000 0.205 78 L C 2.121 179.104 176.870 0.189 0.000 1.075 78 L CA 1.674 56.595 54.840 0.135 0.000 0.747 78 L CB -0.632 41.456 42.059 0.048 0.000 0.903 78 L HN 0.110 nan 8.230 nan 0.000 0.435 79 N N -1.157 117.607 118.700 0.107 0.000 2.289 79 N HA -0.226 4.279 4.740 -0.392 0.000 0.184 79 N C 1.949 177.487 175.510 0.046 0.000 1.016 79 N CA 1.398 54.524 53.050 0.127 0.000 0.872 79 N CB -0.153 38.368 38.487 0.057 0.000 0.973 79 N HN 0.476 nan 8.380 nan 0.000 0.433 80 S N -1.251 114.407 115.700 -0.071 0.000 2.357 80 S HA -0.076 4.159 4.470 -0.392 0.000 0.221 80 S C 1.631 176.346 174.600 0.191 0.000 1.031 80 S CA 0.681 58.848 58.200 -0.055 0.000 0.982 80 S CB -0.611 62.436 63.200 -0.256 0.000 0.853 80 S HN 0.467 nan 8.310 nan 0.000 0.458 81 F N 2.259 122.295 119.950 0.143 0.000 2.259 81 F HA 0.215 4.513 4.527 -0.382 0.000 0.298 81 F C 2.150 178.139 175.800 0.315 0.000 1.088 81 F CA 0.953 59.108 58.000 0.258 0.000 1.358 81 F CB -0.640 38.487 39.000 0.212 0.000 1.040 81 F HN 0.264 nan 8.300 nan 0.000 0.505 82 A N -0.197 122.763 122.820 0.233 0.000 1.969 82 A HA -0.109 3.976 4.320 -0.392 0.000 0.218 82 A C 2.146 179.749 177.584 0.031 0.000 1.169 82 A CA 1.510 53.622 52.037 0.126 0.000 0.635 82 A CB -0.549 18.597 19.000 0.244 0.000 0.810 82 A HN 0.358 nan 8.150 nan 0.000 0.445 83 E N -1.384 118.861 120.200 0.075 0.000 2.112 83 E HA -0.146 3.969 4.350 -0.392 0.000 0.190 83 E C 1.672 178.310 176.600 0.064 0.000 0.979 83 E CA 0.808 57.240 56.400 0.055 0.000 0.814 83 E CB -0.334 29.405 29.700 0.065 0.000 0.762 83 E HN 0.883 nan 8.360 nan 0.000 0.460 84 W N 1.976 123.225 121.300 -0.084 0.000 2.418 84 W HA -0.080 4.345 4.660 -0.392 0.000 0.292 84 W C 2.194 178.621 176.519 -0.153 0.000 1.213 84 W CA 1.028 58.326 57.345 -0.078 0.000 1.283 84 W CB 0.062 29.523 29.460 0.002 0.000 1.119 84 W HN -0.098 nan 8.180 nan 0.000 0.542 85 R N 1.543 121.989 120.500 -0.090 0.000 2.117 85 R HA -0.222 3.883 4.340 -0.392 0.000 0.243 85 R C 1.957 178.073 176.300 -0.306 0.000 1.143 85 R CA 2.107 58.029 56.100 -0.296 0.000 0.968 85 R CB -0.657 29.470 30.300 -0.289 0.000 0.863 85 R HN 0.299 nan 8.270 nan 0.000 0.444 86 K N -0.632 119.643 120.400 -0.209 0.000 2.099 86 K HA -0.049 4.036 4.320 -0.392 0.000 0.203 86 K C 1.921 178.405 176.600 -0.193 0.000 1.047 86 K CA 1.560 57.749 56.287 -0.163 0.000 0.963 86 K CB 0.031 32.478 32.500 -0.089 0.000 0.759 86 K HN 0.316 nan 8.250 nan 0.000 0.451 87 T N -1.331 113.100 114.554 -0.205 0.000 2.978 87 T HA -0.071 4.043 4.350 -0.392 0.000 0.262 87 T C 1.570 176.105 174.700 -0.275 0.000 1.063 87 T CA 1.094 63.084 62.100 -0.183 0.000 1.140 87 T CB 0.089 68.892 68.868 -0.108 0.000 0.886 87 T HN 0.210 nan 8.240 nan 0.000 0.470 88 D N 0.251 120.347 120.400 -0.508 0.000 2.856 88 D HA 0.066 4.470 4.640 -0.392 0.000 0.283 88 D C 1.960 177.855 176.300 -0.675 0.000 1.051 88 D CA 0.124 53.757 54.000 -0.613 0.000 0.965 88 D CB -0.115 40.166 40.800 -0.865 0.000 1.201 88 D HN 0.248 nan 8.370 nan 0.000 0.474 89 L N 1.524 122.127 121.223 -1.033 0.000 2.005 89 L HA 0.047 4.151 4.340 -0.392 0.000 0.207 89 L C 2.523 179.137 176.870 -0.427 0.000 1.072 89 L CA 1.359 55.710 54.840 -0.814 0.000 0.744 89 L CB -1.085 40.381 42.059 -0.987 0.000 0.895 89 L HN 0.112 nan 8.230 nan 0.000 0.433 90 L N -0.495 120.562 121.223 -0.277 0.000 2.043 90 L HA -0.266 3.839 4.340 -0.392 0.000 0.212 90 L C 2.383 179.187 176.870 -0.110 0.000 1.075 90 L CA 2.097 56.877 54.840 -0.099 0.000 0.752 90 L CB -0.714 41.282 42.059 -0.105 0.000 0.891 90 L HN 0.595 nan 8.230 nan 0.000 0.432 91 T N -3.861 110.601 114.554 -0.154 0.000 3.051 91 T HA -0.140 3.975 4.350 -0.392 0.000 0.269 91 T C 1.791 176.433 174.700 -0.096 0.000 1.127 91 T CA 0.649 62.682 62.100 -0.112 0.000 1.107 91 T CB -0.118 68.679 68.868 -0.119 0.000 0.898 91 T HN 0.360 nan 8.240 nan 0.000 0.517 92 R N -0.293 120.132 120.500 -0.125 0.000 2.250 92 R HA 0.344 4.448 4.340 -0.392 0.000 0.194 92 R C 0.212 176.478 176.300 -0.057 0.000 0.927 92 R CA 0.107 56.156 56.100 -0.085 0.000 1.052 92 R CB 0.417 30.661 30.300 -0.094 0.000 1.055 92 R HN 0.046 nan 8.270 nan 0.000 0.537 93 K N 1.888 122.238 120.400 -0.085 0.000 2.553 93 K HA 0.136 4.220 4.320 -0.392 0.000 0.250 93 K C -1.442 175.206 176.600 0.080 0.000 0.953 93 K CA -0.524 55.749 56.287 -0.024 0.000 0.800 93 K CB 1.918 34.381 32.500 -0.061 0.000 1.243 93 K HN 0.002 nan 8.250 nan 0.000 0.435 94 K N 4.275 124.746 120.400 0.119 0.000 2.350 94 K HA 0.222 4.307 4.320 -0.392 0.000 0.279 94 K C -0.174 176.615 176.600 0.314 0.000 1.027 94 K CA 0.223 56.609 56.287 0.165 0.000 0.969 94 K CB 0.483 33.035 32.500 0.086 0.000 0.954 94 K HN 0.741 nan 8.250 nan 0.000 0.474 95 H N 0.607 119.707 119.070 0.051 0.000 2.951 95 H HA 0.115 4.434 4.556 -0.394 0.000 0.292 95 H C -1.240 174.138 175.328 0.084 0.000 1.412 95 H CA -0.833 55.279 56.048 0.108 0.000 1.206 95 H CB 0.415 30.300 29.762 0.205 0.000 1.862 95 H HN 0.618 nan 8.280 nan 0.000 0.502 96 D N 0.136 120.538 120.400 0.004 0.000 2.338 96 D HA 0.055 4.460 4.640 -0.392 0.000 0.208 96 D C 0.161 176.413 176.300 -0.080 0.000 0.997 96 D CA 0.560 54.528 54.000 -0.053 0.000 0.880 96 D CB 1.039 41.873 40.800 0.057 0.000 0.980 96 D HN 0.501 nan 8.370 nan 0.000 0.509 97 N N -0.225 118.489 118.700 0.023 0.000 2.521 97 N HA 0.404 4.909 4.740 -0.392 0.000 0.269 97 N C -2.041 173.670 175.510 0.335 0.000 1.079 97 N CA -0.230 52.901 53.050 0.135 0.000 0.980 97 N CB 2.278 40.850 38.487 0.141 0.000 1.667 97 N HN -0.083 nan 8.380 nan 0.000 0.498 98 A N 2.744 125.787 122.820 0.372 0.000 2.374 98 A HA 0.543 4.628 4.320 -0.392 0.000 0.305 98 A C -0.953 176.929 177.584 0.497 0.000 1.053 98 A CA -0.528 51.831 52.037 0.536 0.000 0.726 98 A CB 1.602 20.991 19.000 0.649 0.000 1.229 98 A HN 0.644 nan 8.150 nan 0.000 0.431 99 Q N 0.271 120.283 119.800 0.354 0.000 2.297 99 Q HA 0.654 4.759 4.340 -0.392 0.000 0.268 99 Q C -1.584 174.382 176.000 -0.057 0.000 1.045 99 Q CA -0.981 54.907 55.803 0.141 0.000 0.861 99 Q CB 2.682 31.471 28.738 0.085 0.000 1.344 99 Q HN 0.605 nan 8.270 nan 0.000 0.452 100 L N 2.265 123.264 121.223 -0.373 0.000 2.372 100 L HA 0.383 4.487 4.340 -0.392 0.000 0.273 100 L C -1.814 174.881 176.870 -0.292 0.000 0.989 100 L CA -0.467 54.023 54.840 -0.583 0.000 0.841 100 L CB 1.117 42.454 42.059 -1.203 0.000 1.225 100 L HN 0.449 nan 8.230 nan 0.000 0.414 101 L N 4.120 125.218 121.223 -0.208 0.000 2.326 101 L HA 0.740 4.844 4.340 -0.392 0.000 0.278 101 L C 0.522 177.327 176.870 -0.107 0.000 1.092 101 L CA 0.358 55.128 54.840 -0.117 0.000 0.810 101 L CB 1.553 43.554 42.059 -0.097 0.000 1.153 101 L HN 0.732 nan 8.230 nan 0.000 0.439 102 T N 0.775 115.305 114.554 -0.039 0.000 2.894 102 T HA 0.661 4.775 4.350 -0.392 0.000 0.309 102 T C 0.358 175.032 174.700 -0.043 0.000 1.208 102 T CA 0.038 62.114 62.100 -0.039 0.000 1.016 102 T CB 1.500 70.361 68.868 -0.010 0.000 1.192 102 T HN 0.572 nan 8.240 nan 0.000 0.491 103 A N 3.539 126.317 122.820 -0.071 0.000 2.147 103 A HA 0.362 4.446 4.320 -0.392 0.000 0.211 103 A C 0.871 178.374 177.584 -0.134 0.000 1.160 103 A CA 0.073 52.065 52.037 -0.076 0.000 0.781 103 A CB -0.246 18.718 19.000 -0.061 0.000 0.842 103 A HN 0.690 nan 8.150 nan 0.000 0.475 104 I N 2.433 122.871 120.570 -0.221 0.000 2.668 104 I HA 0.001 3.935 4.170 -0.392 0.000 0.285 104 I C -0.424 175.386 176.117 -0.511 0.000 1.168 104 I CA -0.520 60.563 61.300 -0.362 0.000 1.424 104 I CB -0.322 37.391 38.000 -0.478 0.000 1.377 104 I HN 0.228 nan 8.210 nan 0.000 0.560 105 D N 7.134 127.334 120.400 -0.334 0.000 2.343 105 D HA 0.157 4.562 4.640 -0.392 0.000 0.255 105 D C -0.178 175.954 176.300 -0.280 0.000 1.187 105 D CA 0.162 54.026 54.000 -0.228 0.000 0.875 105 D CB 0.665 41.402 40.800 -0.104 0.000 1.136 105 D HN 0.096 nan 8.370 nan 0.000 0.469 106 F N 1.378 121.318 119.950 -0.017 0.000 2.403 106 F HA 0.177 4.461 4.527 -0.406 0.000 0.326 106 F C 1.210 176.980 175.800 -0.050 0.000 1.081 106 F CA -0.825 57.151 58.000 -0.040 0.000 1.041 106 F CB 0.661 39.623 39.000 -0.063 0.000 1.234 106 F HN 0.056 nan 8.300 nan 0.000 0.503 107 N N 1.035 119.845 118.700 0.183 0.000 2.411 107 N HA 0.453 4.958 4.740 -0.392 0.000 0.259 107 N C 0.609 176.123 175.510 0.007 0.000 1.103 107 N CA 0.428 53.514 53.050 0.060 0.000 0.954 107 N CB 1.310 39.818 38.487 0.036 0.000 1.085 107 N HN 0.849 nan 8.380 nan 0.000 0.485 108 G N 2.525 111.328 108.800 0.005 0.000 4.386 108 G HA2 -0.033 3.692 3.960 -0.392 0.000 0.183 108 G HA3 -0.033 3.692 3.960 -0.392 0.000 0.183 108 G C -2.076 172.822 174.900 -0.003 0.000 1.226 108 G CA -0.327 44.763 45.100 -0.017 0.000 0.926 108 G HN 0.522 nan 8.290 nan 0.000 0.306 109 P HA 0.501 nan 4.420 nan 0.000 0.276 109 P C -0.659 176.642 177.300 0.002 0.000 1.235 109 P CA 0.229 63.343 63.100 0.024 0.000 0.772 109 P CB 1.471 33.195 31.700 0.040 0.000 0.871 110 T N 1.189 115.749 114.554 0.010 0.000 2.794 110 T HA 0.456 4.570 4.350 -0.392 0.000 0.280 110 T C 0.719 175.431 174.700 0.019 0.000 0.987 110 T CA -0.867 61.210 62.100 -0.038 0.000 0.993 110 T CB 0.171 68.949 68.868 -0.151 0.000 0.939 110 T HN 0.451 nan 8.240 nan 0.000 0.449 111 I N 1.655 122.192 120.570 -0.055 0.000 3.941 111 I HA 0.639 4.573 4.170 -0.392 0.000 0.335 111 I C 0.465 176.556 176.117 -0.044 0.000 1.402 111 I CA -0.715 60.558 61.300 -0.044 0.000 1.112 111 I CB -0.071 37.764 38.000 -0.275 0.000 1.043 111 I HN 0.735 nan 8.210 nan 0.000 0.395 112 G N 0.705 109.480 108.800 -0.042 0.000 2.633 112 G HA2 0.476 4.201 3.960 -0.392 0.000 0.299 112 G HA3 0.476 4.201 3.960 -0.392 0.000 0.299 112 G C -2.549 172.409 174.900 0.097 0.000 1.501 112 G CA -0.402 44.699 45.100 0.000 0.000 0.887 112 G HN 0.069 nan 8.290 nan 0.000 0.561 113 Y N 0.190 120.422 120.300 -0.114 0.000 2.424 113 Y HA 0.714 5.013 4.550 -0.418 0.000 0.323 113 Y C -0.754 175.064 175.900 -0.137 0.000 1.174 113 Y CA -0.201 57.808 58.100 -0.152 0.000 1.060 113 Y CB 2.070 40.359 38.460 -0.285 0.000 1.314 113 Y HN 1.542 nan 8.280 nan 0.000 0.439 114 A N 4.180 126.726 122.820 -0.457 0.000 2.547 114 A HA 0.551 4.636 4.320 -0.392 0.000 0.298 114 A C -2.202 175.130 177.584 -0.420 0.000 1.062 114 A CA -0.755 51.093 52.037 -0.314 0.000 0.748 114 A CB 0.423 19.409 19.000 -0.024 0.000 1.288 114 A HN 0.594 nan 8.150 nan 0.000 0.396 115 Y N 2.493 122.643 120.300 -0.250 0.000 2.811 115 Y HA 0.110 4.431 4.550 -0.383 0.000 0.334 115 Y C 1.188 176.938 175.900 -0.249 0.000 1.247 115 Y CA 0.643 58.595 58.100 -0.247 0.000 1.526 115 Y CB 0.251 38.606 38.460 -0.175 0.000 1.284 115 Y HN 0.420 nan 8.280 nan 0.000 0.586 116 I N 2.264 122.754 120.570 -0.132 0.000 2.581 116 I HA 0.112 4.047 4.170 -0.392 0.000 0.288 116 I C 1.281 177.298 176.117 -0.167 0.000 1.047 116 I CA -0.422 60.744 61.300 -0.224 0.000 1.374 116 I CB 0.441 38.286 38.000 -0.258 0.000 1.423 116 I HN 0.888 nan 8.210 nan 0.000 0.549 117 G N 4.524 113.135 108.800 -0.316 0.000 2.424 117 G HA2 -0.264 3.460 3.960 -0.392 0.000 0.294 117 G HA3 -0.264 3.460 3.960 -0.392 0.000 0.294 117 G C 0.687 175.555 174.900 -0.053 0.000 0.939 117 G CA 0.805 45.674 45.100 -0.385 0.000 1.143 117 G HN 0.819 nan 8.290 nan 0.000 0.507 118 S N -1.400 114.238 115.700 -0.104 0.000 2.523 118 S HA 0.412 4.647 4.470 -0.392 0.000 0.217 118 S C 1.041 175.707 174.600 0.111 0.000 0.996 118 S CA 0.496 58.711 58.200 0.026 0.000 0.921 118 S CB 0.329 63.507 63.200 -0.038 0.000 0.829 118 S HN 0.643 nan 8.310 nan 0.000 0.495 119 M N 2.207 121.869 119.600 0.103 0.000 2.255 119 M HA 0.128 4.373 4.480 -0.392 0.000 0.356 119 M C 0.683 177.080 176.300 0.162 0.000 1.338 119 M CA -0.071 55.309 55.300 0.133 0.000 0.962 119 M CB -1.204 31.494 32.600 0.163 0.000 1.877 119 M HN 0.553 nan 8.290 nan 0.000 0.463 120 c N 1.459 120.107 118.600 0.080 0.000 5.716 120 c HA -0.224 4.110 4.570 -0.392 0.000 0.276 120 c C 0.593 174.684 174.090 0.002 0.000 1.974 120 c CA 0.793 57.139 56.329 0.029 0.000 1.737 120 c CB -3.145 39.383 42.510 0.029 0.000 2.710 120 c HN 1.031 nan 8.230 nan 0.000 0.494 121 H N 2.826 121.871 119.070 -0.042 0.000 3.004 121 H HA 0.213 4.534 4.556 -0.391 0.000 0.316 121 H C -1.020 174.240 175.328 -0.114 0.000 1.014 121 H CA 0.016 56.014 56.048 -0.082 0.000 1.454 121 H CB 0.891 30.588 29.762 -0.107 0.000 1.472 121 H HN 0.185 nan 8.280 nan 0.000 0.571 122 P HA -0.200 nan 4.420 nan 0.000 0.218 122 P C 0.835 178.116 177.300 -0.032 0.000 1.146 122 P CA 1.691 64.655 63.100 -0.227 0.000 0.813 122 P CB 0.239 31.755 31.700 -0.306 0.000 0.778 123 K N -1.129 119.452 120.400 0.302 0.000 2.286 123 K HA 0.132 4.217 4.320 -0.392 0.000 0.203 123 K C 1.994 178.562 176.600 -0.054 0.000 1.078 123 K CA 0.097 56.455 56.287 0.120 0.000 0.957 123 K CB 0.227 32.774 32.500 0.078 0.000 1.018 123 K HN -0.168 nan 8.250 nan 0.000 0.484 124 R N 0.546 120.931 120.500 -0.192 0.000 2.297 124 R HA 0.114 4.218 4.340 -0.392 0.000 0.197 124 R C 0.628 176.822 176.300 -0.177 0.000 0.943 124 R CA 0.104 55.798 56.100 -0.677 0.000 1.038 124 R CB 0.387 30.010 30.300 -1.129 0.000 0.957 124 R HN -0.021 nan 8.270 nan 0.000 0.484 125 S N 1.511 117.210 115.700 -0.001 0.000 4.117 125 S HA 0.136 4.370 4.470 -0.392 0.000 0.191 125 S C -0.077 174.606 174.600 0.137 0.000 1.308 125 S CA -0.474 57.764 58.200 0.063 0.000 0.906 125 S CB -0.880 62.342 63.200 0.036 0.000 1.565 125 S HN 0.181 nan 8.310 nan 0.000 0.439 126 V N -0.494 119.560 119.914 0.233 0.000 3.226 126 V HA 1.043 4.928 4.120 -0.392 0.000 0.304 126 V C -0.801 175.485 176.094 0.319 0.000 1.336 126 V CA -0.705 61.812 62.300 0.360 0.000 1.066 126 V CB 1.342 33.466 31.823 0.502 0.000 1.087 126 V HN 0.653 nan 8.190 nan 0.000 0.451 127 A N 1.573 124.562 122.820 0.281 0.000 2.565 127 A HA 0.802 4.886 4.320 -0.392 0.000 0.298 127 A C -1.769 175.817 177.584 0.004 0.000 1.062 127 A CA -0.365 51.742 52.037 0.117 0.000 0.723 127 A CB 1.306 20.366 19.000 0.100 0.000 1.282 127 A HN 1.057 nan 8.150 nan 0.000 0.400 128 I N 1.362 121.905 120.570 -0.044 0.000 2.428 128 I HA 0.613 4.548 4.170 -0.392 0.000 0.296 128 I C -0.213 175.881 176.117 -0.038 0.000 0.985 128 I CA -0.881 60.353 61.300 -0.110 0.000 1.260 128 I CB 1.668 39.587 38.000 -0.134 0.000 1.389 128 I HN 0.364 nan 8.210 nan 0.000 0.484 129 V N 5.144 125.049 119.914 -0.015 0.000 2.569 129 V HA 0.325 4.209 4.120 -0.392 0.000 0.301 129 V C -0.336 175.801 176.094 0.071 0.000 1.044 129 V CA -0.883 61.431 62.300 0.023 0.000 0.874 129 V CB 1.929 33.754 31.823 0.004 0.000 1.002 129 V HN 0.705 nan 8.190 nan 0.000 0.424 130 E N 2.891 123.156 120.200 0.108 0.000 2.338 130 E HA 0.144 4.259 4.350 -0.392 0.000 0.272 130 E C 0.006 176.671 176.600 0.109 0.000 1.029 130 E CA -0.137 56.348 56.400 0.142 0.000 0.872 130 E CB 1.010 30.821 29.700 0.185 0.000 1.015 130 E HN 0.633 nan 8.360 nan 0.000 0.417 131 D N 3.866 124.309 120.400 0.071 0.000 2.745 131 D HA -0.092 4.313 4.640 -0.392 0.000 0.229 131 D C -0.066 176.278 176.300 0.073 0.000 1.088 131 D CA 0.115 54.142 54.000 0.044 0.000 1.054 131 D CB -0.704 40.094 40.800 -0.003 0.000 1.132 131 D HN 0.555 nan 8.370 nan 0.000 0.464 132 Y N 0.969 121.257 120.300 -0.020 0.000 2.632 132 Y HA 0.103 4.568 4.550 -0.143 0.000 0.301 132 Y C 0.092 175.976 175.900 -0.027 0.000 1.172 132 Y CA 0.397 58.485 58.100 -0.021 0.000 1.328 132 Y CB 0.130 38.578 38.460 -0.019 0.000 1.016 132 Y HN 0.152 nan 8.280 nan 0.000 0.529 133 S N -1.868 113.775 115.700 -0.095 0.000 2.614 133 S HA 0.260 4.495 4.470 -0.392 0.000 0.280 133 S C -2.636 171.918 174.600 -0.076 0.000 1.111 133 S CA -0.840 57.265 58.200 -0.159 0.000 0.847 133 S CB 0.851 63.946 63.200 -0.176 0.000 1.079 133 S HN -0.123 nan 8.310 nan 0.000 0.452 134 P HA 0.264 nan 4.420 nan 0.000 0.225 134 P C 0.096 177.372 177.300 -0.040 0.000 1.156 134 P CA 0.430 63.497 63.100 -0.054 0.000 0.787 134 P CB -0.170 31.497 31.700 -0.055 0.000 0.802 135 I N 1.397 121.942 120.570 -0.041 0.000 2.587 135 I HA -0.038 3.897 4.170 -0.392 0.000 0.284 135 I C 1.423 177.530 176.117 -0.017 0.000 1.134 135 I CA 0.250 61.533 61.300 -0.028 0.000 1.410 135 I CB 0.170 38.154 38.000 -0.027 0.000 1.392 135 I HN 0.025 nan 8.210 nan 0.000 0.545 136 N N 5.686 124.376 118.700 -0.017 0.000 2.270 136 N HA -0.126 4.378 4.740 -0.392 0.000 0.181 136 N C 1.827 177.331 175.510 -0.011 0.000 1.016 136 N CA 0.639 53.682 53.050 -0.012 0.000 0.870 136 N CB 0.201 38.681 38.487 -0.011 0.000 0.979 136 N HN 0.626 nan 8.380 nan 0.000 0.431 137 L N 1.922 123.134 121.223 -0.019 0.000 2.079 137 L HA -0.131 3.974 4.340 -0.392 0.000 0.210 137 L C 2.057 178.913 176.870 -0.024 0.000 1.081 137 L CA 1.401 56.223 54.840 -0.031 0.000 0.752 137 L CB -0.516 41.518 42.059 -0.041 0.000 0.896 137 L HN -0.065 nan 8.230 nan 0.000 0.433 138 V N -0.623 119.288 119.914 -0.005 0.000 2.255 138 V HA -0.237 3.648 4.120 -0.392 0.000 0.243 138 V C 2.668 178.781 176.094 0.032 0.000 1.038 138 V CA 1.517 63.832 62.300 0.024 0.000 1.008 138 V CB -0.282 31.579 31.823 0.063 0.000 0.645 138 V HN 0.269 nan 8.190 nan 0.000 0.449 139 V N 0.525 120.460 119.914 0.034 0.000 2.332 139 V HA -0.274 3.611 4.120 -0.392 0.000 0.248 139 V C 2.686 178.790 176.094 0.015 0.000 1.055 139 V CA 2.042 64.363 62.300 0.034 0.000 1.038 139 V CB -1.262 30.574 31.823 0.022 0.000 0.651 139 V HN 0.562 nan 8.190 nan 0.000 0.450 140 A N -0.427 122.397 122.820 0.006 0.000 1.972 140 A HA -0.133 3.952 4.320 -0.392 0.000 0.219 140 A C 2.391 179.975 177.584 -0.001 0.000 1.169 140 A CA 1.882 53.923 52.037 0.008 0.000 0.635 140 A CB -0.559 18.444 19.000 0.004 0.000 0.810 140 A HN 0.347 nan 8.150 nan 0.000 0.446 141 V N 0.234 120.134 119.914 -0.023 0.000 2.358 141 V HA -0.247 3.637 4.120 -0.392 0.000 0.246 141 V C 2.406 178.484 176.094 -0.026 0.000 1.047 141 V CA 1.929 64.198 62.300 -0.053 0.000 1.035 141 V CB -0.617 31.158 31.823 -0.079 0.000 0.658 141 V HN 0.589 nan 8.190 nan 0.000 0.452 142 I N -0.607 119.949 120.570 -0.025 0.000 2.163 142 I HA -0.349 3.585 4.170 -0.392 0.000 0.243 142 I C 2.551 178.692 176.117 0.039 0.000 1.085 142 I CA 1.962 63.244 61.300 -0.030 0.000 1.347 142 I CB -0.413 37.558 38.000 -0.049 0.000 1.044 142 I HN 0.274 nan 8.210 nan 0.000 0.408 143 M N 0.495 120.118 119.600 0.038 0.000 2.073 143 M HA -0.249 3.995 4.480 -0.392 0.000 0.258 143 M C 2.578 178.932 176.300 0.090 0.000 1.070 143 M CA 2.287 57.623 55.300 0.060 0.000 1.103 143 M CB -0.670 31.960 32.600 0.051 0.000 1.321 143 M HN 0.348 nan 8.290 nan 0.000 0.405 144 A N -0.993 121.881 122.820 0.090 0.000 1.972 144 A HA -0.219 3.866 4.320 -0.392 0.000 0.219 144 A C 1.783 179.462 177.584 0.158 0.000 1.169 144 A CA 2.022 54.147 52.037 0.147 0.000 0.635 144 A CB -1.105 17.971 19.000 0.127 0.000 0.810 144 A HN 0.648 nan 8.150 nan 0.000 0.446 145 H N -0.198 118.850 119.070 -0.036 0.000 2.299 145 H HA -0.101 4.321 4.556 -0.223 0.000 0.302 145 H C 2.001 177.264 175.328 -0.110 0.000 1.078 145 H CA 1.785 57.773 56.048 -0.099 0.000 1.323 145 H CB 0.085 29.764 29.762 -0.140 0.000 1.381 145 H HN 0.373 nan 8.280 nan 0.000 0.498 146 E N 0.426 120.744 120.200 0.196 0.000 2.118 146 E HA -0.230 3.884 4.350 -0.392 0.000 0.195 146 E C 2.381 179.024 176.600 0.071 0.000 0.992 146 E CA 1.292 57.788 56.400 0.160 0.000 0.804 146 E CB -0.466 29.322 29.700 0.145 0.000 0.741 146 E HN 0.614 nan 8.360 nan 0.000 0.458 147 M N 0.568 120.208 119.600 0.066 0.000 2.213 147 M HA -0.074 4.171 4.480 -0.392 0.000 0.263 147 M C 2.058 178.341 176.300 -0.028 0.000 1.062 147 M CA 2.026 57.351 55.300 0.042 0.000 1.105 147 M CB -0.233 32.413 32.600 0.076 0.000 1.385 147 M HN 0.107 nan 8.290 nan 0.000 0.417 148 G N -0.847 107.936 108.800 -0.027 0.000 2.421 148 G HA2 -0.247 3.478 3.960 -0.392 0.000 0.216 148 G HA3 -0.247 3.478 3.960 -0.392 0.000 0.216 148 G C 1.210 176.002 174.900 -0.180 0.000 1.171 148 G CA 0.910 45.954 45.100 -0.093 0.000 0.775 148 G HN 0.489 nan 8.290 nan 0.000 0.543 149 H N 0.807 119.751 119.070 -0.209 0.000 2.319 149 H HA -0.068 4.244 4.556 -0.408 0.000 0.297 149 H C 2.592 177.732 175.328 -0.314 0.000 1.097 149 H CA 1.476 57.356 56.048 -0.279 0.000 1.285 149 H CB -0.578 29.057 29.762 -0.211 0.000 1.368 149 H HN 0.446 nan 8.280 nan 0.000 0.495 150 N N 0.129 118.769 118.700 -0.101 0.000 2.223 150 N HA -0.102 4.403 4.740 -0.392 0.000 0.185 150 N C 1.480 176.713 175.510 -0.463 0.000 1.016 150 N CA 0.412 53.350 53.050 -0.187 0.000 0.863 150 N CB -0.069 38.377 38.487 -0.068 0.000 0.983 150 N HN 0.188 nan 8.380 nan 0.000 0.429 151 L N -0.059 120.886 121.223 -0.463 0.000 2.610 151 L HA 0.103 4.208 4.340 -0.392 0.000 0.232 151 L C 0.984 177.258 176.870 -0.992 0.000 1.149 151 L CA 0.019 54.428 54.840 -0.719 0.000 0.872 151 L CB -0.245 41.576 42.059 -0.397 0.000 0.992 151 L HN 0.255 nan 8.230 nan 0.000 0.447 152 G N 0.891 109.243 108.800 -0.748 0.000 2.171 152 G HA2 -0.262 3.463 3.960 -0.392 0.000 0.238 152 G HA3 -0.262 3.463 3.960 -0.392 0.000 0.238 152 G C -0.006 174.725 174.900 -0.282 0.000 1.039 152 G CA -0.254 44.517 45.100 -0.548 0.000 0.759 152 G HN 0.297 nan 8.290 nan 0.000 0.501 153 I N 0.382 120.805 120.570 -0.246 0.000 2.359 153 I HA 0.534 4.469 4.170 -0.392 0.000 0.294 153 I C 0.702 176.762 176.117 -0.095 0.000 0.987 153 I CA -1.084 60.158 61.300 -0.097 0.000 1.225 153 I CB 1.050 39.005 38.000 -0.076 0.000 1.366 153 I HN 0.122 nan 8.210 nan 0.000 0.466 154 H N 3.337 122.439 119.070 0.054 0.000 2.570 154 H HA 0.435 4.756 4.556 -0.392 0.000 0.342 154 H C -0.245 175.156 175.328 0.122 0.000 1.245 154 H CA -0.631 55.451 56.048 0.056 0.000 1.318 154 H CB 0.693 30.456 29.762 0.001 0.000 1.694 154 H HN 0.411 nan 8.280 nan 0.000 0.592 155 H N 0.779 120.015 119.070 0.277 0.000 2.929 155 H HA -0.020 4.297 4.556 -0.398 0.000 0.358 155 H C -0.152 175.260 175.328 0.141 0.000 1.111 155 H CA 0.048 56.201 56.048 0.175 0.000 1.409 155 H CB 0.219 30.088 29.762 0.178 0.000 1.373 155 H HN 0.545 nan 8.280 nan 0.000 0.610 156 D N 1.039 121.590 120.400 0.250 0.000 2.414 156 D HA 0.132 4.537 4.640 -0.392 0.000 0.242 156 D C 0.781 177.160 176.300 0.132 0.000 1.129 156 D CA 0.301 54.401 54.000 0.167 0.000 0.885 156 D CB 0.762 41.640 40.800 0.129 0.000 1.198 156 D HN 0.616 nan 8.370 nan 0.000 0.437 157 T N -1.729 112.883 114.554 0.097 0.000 2.864 157 T HA 0.429 4.544 4.350 -0.392 0.000 0.299 157 T C -0.138 174.564 174.700 0.004 0.000 1.166 157 T CA -0.756 61.375 62.100 0.052 0.000 1.007 157 T CB 2.419 71.325 68.868 0.063 0.000 1.219 157 T HN 0.246 nan 8.240 nan 0.000 0.506 158 D N 0.432 120.785 120.400 -0.080 0.000 3.417 158 D HA -0.233 4.172 4.640 -0.392 0.000 0.163 158 D C 0.136 176.276 176.300 -0.268 0.000 1.070 158 D CA 1.866 55.738 54.000 -0.213 0.000 1.047 158 D CB -1.066 39.715 40.800 -0.031 0.000 0.514 158 D HN 0.648 nan 8.370 nan 0.000 0.532 159 F N 0.773 120.753 119.950 0.049 0.000 2.777 159 F HA 0.286 4.580 4.527 -0.389 0.000 0.291 159 F C 0.680 176.516 175.800 0.060 0.000 1.187 159 F CA -0.604 57.425 58.000 0.047 0.000 1.406 159 F CB 0.078 39.101 39.000 0.038 0.000 0.982 159 F HN 0.031 nan 8.300 nan 0.000 0.509 160 c N 0.629 119.333 118.600 0.172 0.000 2.653 160 c HA 0.447 4.782 4.570 -0.392 0.000 0.421 160 c C 0.908 175.086 174.090 0.147 0.000 1.334 160 c CA -0.353 56.072 56.329 0.161 0.000 1.885 160 c CB -0.207 42.389 42.510 0.145 0.000 2.645 160 c HN 0.520 nan 8.230 nan 0.000 0.601 161 S N 1.014 116.805 115.700 0.152 0.000 2.546 161 S HA 0.597 4.832 4.470 -0.392 0.000 0.274 161 S C -0.070 174.608 174.600 0.131 0.000 1.121 161 S CA -0.552 57.726 58.200 0.130 0.000 0.887 161 S CB 1.189 64.457 63.200 0.114 0.000 1.094 161 S HN 1.111 nan 8.310 nan 0.000 0.474 162 c N 1.427 120.100 118.600 0.122 0.000 3.365 162 c HA 0.827 5.161 4.570 -0.392 0.000 0.266 162 c C 1.183 175.304 174.090 0.051 0.000 1.631 162 c CA 0.077 56.458 56.329 0.087 0.000 1.789 162 c CB -1.158 41.459 42.510 0.178 0.000 3.088 162 c HN 1.747 nan 8.230 nan 0.000 0.547 163 G N 1.318 110.168 108.800 0.082 0.000 2.428 163 G HA2 -0.019 3.705 3.960 -0.392 0.000 0.202 163 G HA3 -0.019 3.705 3.960 -0.392 0.000 0.202 163 G C -1.140 173.792 174.900 0.053 0.000 1.247 163 G CA 0.103 45.266 45.100 0.105 0.000 1.020 163 G HN 0.243 nan 8.290 nan 0.000 0.529 164 D N 1.300 121.583 120.400 -0.194 0.000 3.168 164 D HA 0.468 4.872 4.640 -0.392 0.000 0.255 164 D C -0.286 175.689 176.300 -0.542 0.000 1.314 164 D CA 0.597 54.400 54.000 -0.329 0.000 0.900 164 D CB -0.258 40.332 40.800 -0.351 0.000 1.072 164 D HN 0.370 nan 8.370 nan 0.000 0.487 165 Y N -0.789 119.558 120.300 0.079 0.000 2.638 165 Y HA 0.435 4.748 4.550 -0.396 0.000 0.339 165 Y C -2.251 173.711 175.900 0.104 0.000 1.084 165 Y CA -2.906 55.272 58.100 0.130 0.000 1.068 165 Y CB 0.725 39.364 38.460 0.298 0.000 1.294 165 Y HN -0.219 nan 8.280 nan 0.000 0.480 166 P HA 0.234 nan 4.420 nan 0.000 0.281 166 P C -1.012 176.360 177.300 0.120 0.000 1.286 166 P CA -0.319 62.858 63.100 0.128 0.000 0.772 166 P CB 0.174 31.916 31.700 0.069 0.000 0.862 167 c N 3.561 122.225 118.600 0.106 0.000 2.520 167 c HA 0.248 4.582 4.570 -0.392 0.000 0.376 167 c C 2.471 176.554 174.090 -0.011 0.000 1.268 167 c CA -0.581 55.800 56.329 0.086 0.000 2.414 167 c CB -0.126 42.461 42.510 0.128 0.000 2.521 167 c HN 0.567 nan 8.230 nan 0.000 0.618 168 I N 1.296 121.788 120.570 -0.130 0.000 2.163 168 I HA -0.127 3.807 4.170 -0.392 0.000 0.243 168 I C 1.873 177.962 176.117 -0.046 0.000 1.085 168 I CA 1.916 63.062 61.300 -0.257 0.000 1.347 168 I CB -0.678 36.800 38.000 -0.869 0.000 1.044 168 I HN 0.600 nan 8.210 nan 0.000 0.408 169 M N 0.819 120.397 119.600 -0.038 0.000 2.626 169 M HA 0.246 4.491 4.480 -0.392 0.000 0.262 169 M C 0.883 177.232 176.300 0.082 0.000 1.256 169 M CA -0.270 55.034 55.300 0.006 0.000 0.981 169 M CB -1.245 31.369 32.600 0.023 0.000 1.492 169 M HN -0.014 nan 8.290 nan 0.000 0.474 170 G N 1.627 110.445 108.800 0.030 0.000 2.614 170 G HA2 0.209 3.933 3.960 -0.392 0.000 0.239 170 G HA3 0.209 3.933 3.960 -0.392 0.000 0.239 170 G C -1.623 173.164 174.900 -0.189 0.000 1.240 170 G CA -0.801 44.282 45.100 -0.027 0.000 0.842 170 G HN 0.220 nan 8.290 nan 0.000 0.584 171 P HA -0.068 nan 4.420 nan 0.000 0.216 171 P C 0.894 178.006 177.300 -0.313 0.000 1.154 171 P CA 1.798 64.724 63.100 -0.291 0.000 0.865 171 P CB 0.251 31.898 31.700 -0.088 0.000 0.789 172 T N -3.020 111.421 114.554 -0.190 0.000 2.932 172 T HA 0.377 4.492 4.350 -0.392 0.000 0.318 172 T C -0.931 173.688 174.700 -0.135 0.000 1.265 172 T CA -0.973 61.025 62.100 -0.171 0.000 1.036 172 T CB 0.644 69.443 68.868 -0.115 0.000 1.209 172 T HN -0.187 nan 8.240 nan 0.000 0.484 173 I N 3.304 123.777 120.570 -0.163 0.000 2.754 173 I HA 0.354 4.288 4.170 -0.392 0.000 0.285 173 I C 0.726 176.812 176.117 -0.051 0.000 1.166 173 I CA 0.246 61.472 61.300 -0.123 0.000 1.417 173 I CB 1.054 38.950 38.000 -0.173 0.000 1.382 173 I HN 0.714 nan 8.210 nan 0.000 0.588 174 S N 4.223 119.910 115.700 -0.022 0.000 2.693 174 S HA 0.271 4.506 4.470 -0.392 0.000 0.276 174 S C 0.844 175.462 174.600 0.030 0.000 1.192 174 S CA -0.578 57.625 58.200 0.006 0.000 0.994 174 S CB 1.220 64.426 63.200 0.010 0.000 1.012 174 S HN 0.732 nan 8.310 nan 0.000 0.550 175 N N 1.429 120.148 118.700 0.031 0.000 2.135 175 N HA 0.022 4.527 4.740 -0.392 0.000 0.186 175 N C -0.171 175.351 175.510 0.021 0.000 1.027 175 N CA 1.045 54.114 53.050 0.032 0.000 0.849 175 N CB -0.083 38.416 38.487 0.020 0.000 1.002 175 N HN 0.652 nan 8.380 nan 0.000 0.425 176 E N 0.849 121.060 120.200 0.018 0.000 2.267 176 E HA 0.271 4.386 4.350 -0.392 0.000 0.241 176 E C -2.440 174.169 176.600 0.016 0.000 0.950 176 E CA -1.782 54.627 56.400 0.015 0.000 0.776 176 E CB 1.062 30.775 29.700 0.022 0.000 1.207 176 E HN 0.236 nan 8.360 nan 0.000 0.436 177 P HA 0.038 nan 4.420 nan 0.000 0.277 177 P C -0.276 176.978 177.300 -0.077 0.000 1.240 177 P CA -0.391 62.690 63.100 -0.032 0.000 0.798 177 P CB 1.271 32.943 31.700 -0.045 0.000 0.979 178 S N 0.698 116.325 115.700 -0.123 0.000 2.713 178 S HA 0.452 4.687 4.470 -0.392 0.000 0.296 178 S C 0.510 174.817 174.600 -0.488 0.000 1.114 178 S CA -0.479 57.526 58.200 -0.326 0.000 0.997 178 S CB 1.036 64.099 63.200 -0.229 0.000 1.249 178 S HN 0.381 nan 8.310 nan 0.000 0.534 179 K N -0.550 119.269 120.400 -0.968 0.000 2.469 179 K HA 0.361 4.446 4.320 -0.392 0.000 0.204 179 K C -1.263 175.033 176.600 -0.508 0.000 1.047 179 K CA -0.237 55.643 56.287 -0.679 0.000 1.072 179 K CB 0.156 32.274 32.500 -0.636 0.000 0.863 179 K HN 0.619 nan 8.250 nan 0.000 0.530 180 F N 0.872 120.743 119.950 -0.131 0.000 2.361 180 F HA 0.358 4.651 4.527 -0.390 0.000 0.364 180 F C 0.259 176.042 175.800 -0.029 0.000 1.117 180 F CA -1.379 56.566 58.000 -0.091 0.000 1.071 180 F CB 0.562 39.466 39.000 -0.161 0.000 1.188 180 F HN -0.203 nan 8.300 nan 0.000 0.464 181 F N 1.400 121.546 119.950 0.327 0.000 2.532 181 F HA 0.207 4.505 4.527 -0.382 0.000 0.323 181 F C 1.079 177.117 175.800 0.396 0.000 1.234 181 F CA 0.072 58.285 58.000 0.356 0.000 1.323 181 F CB 0.683 39.937 39.000 0.423 0.000 1.183 181 F HN 0.443 nan 8.300 nan 0.000 0.589 182 S N 0.546 116.575 115.700 0.548 0.000 2.664 182 S HA 0.257 4.491 4.470 -0.392 0.000 0.304 182 S C 0.766 175.639 174.600 0.455 0.000 1.099 182 S CA -0.518 57.925 58.200 0.404 0.000 1.003 182 S CB 1.376 64.739 63.200 0.271 0.000 1.092 182 S HN 0.646 nan 8.310 nan 0.000 0.525 183 N N 1.054 119.960 118.700 0.342 0.000 2.060 183 N HA -0.197 4.308 4.740 -0.392 0.000 0.195 183 N C 1.594 177.269 175.510 0.275 0.000 1.028 183 N CA 2.182 55.410 53.050 0.295 0.000 0.861 183 N CB -1.785 36.817 38.487 0.192 0.000 1.029 183 N HN 0.610 nan 8.380 nan 0.000 0.428 184 c N -0.101 118.643 118.600 0.240 0.000 2.422 184 c HA 0.065 4.400 4.570 -0.392 0.000 0.279 184 c C 3.048 177.271 174.090 0.221 0.000 1.305 184 c CA 0.942 57.398 56.329 0.211 0.000 1.757 184 c CB -1.427 41.195 42.510 0.187 0.000 1.962 184 c HN 0.550 nan 8.230 nan 0.000 0.499 185 S N -0.787 115.071 115.700 0.263 0.000 2.368 185 S HA -0.166 4.069 4.470 -0.392 0.000 0.224 185 S C 1.575 176.267 174.600 0.154 0.000 1.029 185 S CA 1.235 59.575 58.200 0.233 0.000 0.988 185 S CB -0.523 62.909 63.200 0.387 0.000 0.838 185 S HN 0.763 nan 8.310 nan 0.000 0.462 186 Y N 1.847 122.187 120.300 0.066 0.000 2.181 186 Y HA -0.143 4.170 4.550 -0.394 0.000 0.288 186 Y C 1.899 177.870 175.900 0.118 0.000 1.146 186 Y CA 1.376 59.470 58.100 -0.011 0.000 1.164 186 Y CB -0.278 38.088 38.460 -0.157 0.000 0.982 186 Y HN 0.161 nan 8.280 nan 0.000 0.515 187 I N 0.307 121.080 120.570 0.339 0.000 2.142 187 I HA -0.362 3.573 4.170 -0.392 0.000 0.240 187 I C 2.465 178.672 176.117 0.150 0.000 1.078 187 I CA 1.791 63.246 61.300 0.258 0.000 1.343 187 I CB -0.511 37.620 38.000 0.218 0.000 1.046 187 I HN 0.282 nan 8.210 nan 0.000 0.405 188 Q N -0.602 119.273 119.800 0.125 0.000 2.234 188 Q HA -0.263 3.841 4.340 -0.392 0.000 0.206 188 Q C 2.463 178.489 176.000 0.043 0.000 0.980 188 Q CA 1.755 57.619 55.803 0.102 0.000 0.869 188 Q CB -0.314 28.497 28.738 0.121 0.000 0.912 188 Q HN 0.685 nan 8.270 nan 0.000 0.436 189 C N -0.938 118.324 119.300 -0.063 0.000 2.486 189 C HA -0.070 4.154 4.460 -0.392 0.000 0.279 189 C C 1.930 176.752 174.990 -0.281 0.000 1.302 189 C CA 0.091 58.972 59.018 -0.229 0.000 1.720 189 C CB -0.996 26.480 27.740 -0.440 0.000 2.030 189 C HN 0.680 nan 8.230 nan 0.000 0.490 190 W N 0.898 122.075 121.300 -0.204 0.000 2.678 190 W HA 0.086 4.512 4.660 -0.390 0.000 0.256 190 W C 2.142 178.615 176.519 -0.076 0.000 1.280 190 W CA 0.755 57.984 57.345 -0.194 0.000 1.345 190 W CB -0.236 29.017 29.460 -0.346 0.000 1.118 190 W HN 0.330 nan 8.180 nan 0.000 0.629 191 D N -0.255 120.237 120.400 0.154 0.000 2.097 191 D HA -0.208 4.197 4.640 -0.392 0.000 0.197 191 D C 1.804 178.158 176.300 0.091 0.000 0.984 191 D CA 1.188 55.260 54.000 0.119 0.000 0.826 191 D CB -0.701 40.169 40.800 0.117 0.000 0.973 191 D HN 0.100 nan 8.370 nan 0.000 0.460 192 F N 1.221 121.141 119.950 -0.051 0.000 2.126 192 F HA -0.156 4.141 4.527 -0.383 0.000 0.299 192 F C 2.072 177.814 175.800 -0.096 0.000 1.096 192 F CA 1.182 59.136 58.000 -0.077 0.000 1.255 192 F CB -0.325 38.606 39.000 -0.116 0.000 0.997 192 F HN -0.109 nan 8.300 nan 0.000 0.479 193 I N -0.043 120.394 120.570 -0.221 0.000 2.072 193 I HA -0.374 3.561 4.170 -0.392 0.000 0.235 193 I C 2.530 178.546 176.117 -0.169 0.000 1.058 193 I CA 1.522 62.643 61.300 -0.299 0.000 1.320 193 I CB -0.570 37.229 38.000 -0.335 0.000 1.047 193 I HN 0.126 nan 8.210 nan 0.000 0.397 194 M N 0.082 119.686 119.600 0.008 0.000 2.108 194 M HA -0.244 4.000 4.480 -0.392 0.000 0.257 194 M C 1.794 178.058 176.300 -0.060 0.000 1.071 194 M CA 1.882 57.193 55.300 0.018 0.000 1.093 194 M CB -1.134 31.506 32.600 0.067 0.000 1.345 194 M HN 0.114 nan 8.290 nan 0.000 0.403 195 K N -0.356 119.985 120.400 -0.098 0.000 2.358 195 K HA 0.103 4.188 4.320 -0.392 0.000 0.200 195 K C 1.281 177.784 176.600 -0.162 0.000 1.030 195 K CA 0.389 56.619 56.287 -0.095 0.000 1.097 195 K CB 0.442 32.921 32.500 -0.035 0.000 0.862 195 K HN 0.287 nan 8.250 nan 0.000 0.534 196 E N -0.506 119.499 120.200 -0.324 0.000 2.536 196 E HA 0.051 4.165 4.350 -0.392 0.000 0.220 196 E C -0.576 175.805 176.600 -0.365 0.000 0.876 196 E CA -0.146 56.023 56.400 -0.385 0.000 1.190 196 E CB -0.094 29.204 29.700 -0.670 0.000 1.191 196 E HN 0.079 nan 8.360 nan 0.000 0.557 197 N N 2.838 121.324 118.700 -0.356 0.000 2.631 197 N HA -0.141 4.364 4.740 -0.392 0.000 0.303 197 N C -2.672 172.716 175.510 -0.203 0.000 1.241 197 N CA 0.268 53.178 53.050 -0.233 0.000 0.725 197 N CB -0.054 38.363 38.487 -0.117 0.000 0.989 197 N HN -0.061 nan 8.380 nan 0.000 0.548 198 P HA 0.162 nan 4.420 nan 0.000 0.241 198 P C 0.450 177.735 177.300 -0.026 0.000 1.780 198 P CA -0.225 62.825 63.100 -0.084 0.000 1.111 198 P CB 0.451 32.147 31.700 -0.006 0.000 1.852 199 Q N 0.396 120.184 119.800 -0.021 0.000 2.376 199 Q HA -0.209 3.896 4.340 -0.392 0.000 0.211 199 Q C 1.723 177.741 176.000 0.030 0.000 0.986 199 Q CA 1.541 57.350 55.803 0.011 0.000 0.886 199 Q CB -0.799 27.944 28.738 0.009 0.000 0.927 199 Q HN 0.569 nan 8.270 nan 0.000 0.457 200 c N 0.526 119.139 118.600 0.022 0.000 2.432 200 c HA 0.036 4.371 4.570 -0.392 0.000 0.282 200 c C 2.114 176.239 174.090 0.059 0.000 1.388 200 c CA -0.115 56.232 56.329 0.030 0.000 1.777 200 c CB -1.051 41.465 42.510 0.009 0.000 1.882 200 c HN 0.569 nan 8.230 nan 0.000 0.520 201 I N -1.468 119.147 120.570 0.075 0.000 3.826 201 I HA 0.295 4.229 4.170 -0.392 0.000 0.319 201 I C 1.471 177.695 176.117 0.178 0.000 1.394 201 I CA 0.099 61.474 61.300 0.124 0.000 1.197 201 I CB -0.426 37.637 38.000 0.104 0.000 1.096 201 I HN 0.254 nan 8.210 nan 0.000 0.409 202 L N 1.494 122.799 121.223 0.136 0.000 2.298 202 L HA 0.163 4.267 4.340 -0.392 0.000 0.209 202 L C 1.199 178.145 176.870 0.126 0.000 1.084 202 L CA 0.296 55.225 54.840 0.148 0.000 0.816 202 L CB -0.053 42.069 42.059 0.105 0.000 0.967 202 L HN 0.540 nan 8.230 nan 0.000 0.460 203 N N 0.557 119.288 118.700 0.052 0.000 2.518 203 N HA -0.013 4.492 4.740 -0.392 0.000 0.283 203 N C -0.484 174.850 175.510 -0.294 0.000 1.119 203 N CA -0.281 52.731 53.050 -0.064 0.000 0.983 203 N CB 0.852 39.312 38.487 -0.045 0.000 1.139 203 N HN 0.068 nan 8.380 nan 0.000 0.465 204 E N 1.265 121.161 120.200 -0.505 0.000 2.299 204 E HA 0.148 4.262 4.350 -0.392 0.000 0.272 204 E C -2.050 174.325 176.600 -0.375 0.000 1.043 204 E CA -1.549 54.335 56.400 -0.861 0.000 0.895 204 E CB 0.352 29.763 29.700 -0.482 0.000 1.011 204 E HN 0.411 nan 8.360 nan 0.000 0.432 205 P HA -0.003 nan 4.420 nan 0.000 0.268 205 P C -0.696 176.547 177.300 -0.095 0.000 1.204 205 P CA 0.181 63.218 63.100 -0.105 0.000 0.768 205 P CB 0.423 32.111 31.700 -0.019 0.000 0.842 206 L N 1.754 122.938 121.223 -0.065 0.000 2.417 206 L HA 0.228 4.332 4.340 -0.392 0.000 0.268 206 L C 2.105 178.937 176.870 -0.063 0.000 1.158 206 L CA -0.195 54.606 54.840 -0.066 0.000 0.819 206 L CB 0.034 42.065 42.059 -0.046 0.000 1.112 206 L HN 0.523 nan 8.230 nan 0.000 0.458 207 G N 0.385 109.136 108.800 -0.081 0.000 2.469 207 G HA2 -0.336 3.388 3.960 -0.392 0.000 0.219 207 G HA3 -0.336 3.388 3.960 -0.392 0.000 0.219 207 G C 1.582 176.450 174.900 -0.053 0.000 1.150 207 G CA 1.406 46.461 45.100 -0.074 0.000 0.763 207 G HN 0.806 nan 8.290 nan 0.000 0.561 208 T N -0.936 113.592 114.554 -0.044 0.000 2.833 208 T HA -0.121 3.993 4.350 -0.392 0.000 0.269 208 T C 1.859 176.546 174.700 -0.021 0.000 1.054 208 T CA 1.846 63.927 62.100 -0.032 0.000 1.135 208 T CB -0.364 68.489 68.868 -0.026 0.000 0.869 208 T HN 0.200 nan 8.240 nan 0.000 0.466 209 D N 0.958 121.348 120.400 -0.017 0.000 2.263 209 D HA 0.089 4.493 4.640 -0.392 0.000 0.208 209 D C 0.643 176.947 176.300 0.007 0.000 0.971 209 D CA 0.622 54.623 54.000 0.002 0.000 0.867 209 D CB -0.101 40.702 40.800 0.005 0.000 0.929 209 D HN 0.504 nan 8.370 nan 0.000 0.492 210 I N 0.858 121.421 120.570 -0.012 0.000 2.353 210 I HA -0.015 3.919 4.170 -0.392 0.000 0.293 210 I C 1.465 177.560 176.117 -0.037 0.000 0.992 210 I CA -0.449 60.843 61.300 -0.014 0.000 1.268 210 I CB 2.351 40.337 38.000 -0.023 0.000 1.387 210 I HN -0.259 nan 8.210 nan 0.000 0.478 211 V N 1.854 121.749 119.914 -0.031 0.000 3.650 211 V HA 0.126 4.011 4.120 -0.392 0.000 0.271 211 V C 0.913 176.898 176.094 -0.183 0.000 1.281 211 V CA 0.173 62.442 62.300 -0.051 0.000 1.120 211 V CB -0.146 31.686 31.823 0.016 0.000 0.856 211 V HN 0.717 nan 8.190 nan 0.000 0.443 212 S N 1.172 116.758 115.700 -0.190 0.000 2.601 212 S HA 0.550 4.785 4.470 -0.392 0.000 0.271 212 S C -2.557 171.809 174.600 -0.390 0.000 1.305 212 S CA -1.168 56.771 58.200 -0.436 0.000 1.022 212 S CB 0.413 63.549 63.200 -0.107 0.000 0.940 212 S HN 0.331 nan 8.310 nan 0.000 0.525 213 P HA 0.174 nan 4.420 nan 0.000 0.260 213 P C -2.355 174.849 177.300 -0.160 0.000 1.172 213 P CA -0.527 62.413 63.100 -0.266 0.000 0.760 213 P CB -0.687 30.884 31.700 -0.214 0.000 0.773 214 P HA -0.002 nan 4.420 nan 0.000 0.266 214 P C -0.656 176.600 177.300 -0.073 0.000 1.193 214 P CA 0.538 63.584 63.100 -0.090 0.000 0.770 214 P CB 0.430 32.084 31.700 -0.078 0.000 0.836 215 V N 2.944 122.822 119.914 -0.061 0.000 2.569 215 V HA 0.165 4.050 4.120 -0.392 0.000 0.301 215 V C -0.168 175.901 176.094 -0.042 0.000 1.044 215 V CA -0.624 61.649 62.300 -0.045 0.000 0.874 215 V CB 2.037 33.840 31.823 -0.034 0.000 1.002 215 V HN 0.714 nan 8.190 nan 0.000 0.424 216 c N 4.863 123.442 118.600 -0.035 0.000 2.499 216 c HA 0.621 4.956 4.570 -0.392 0.000 0.386 216 c C 1.516 175.591 174.090 -0.024 0.000 1.293 216 c CA 1.243 57.553 56.329 -0.032 0.000 1.884 216 c CB -0.789 41.705 42.510 -0.025 0.000 2.509 216 c HN 1.559 nan 8.230 nan 0.000 0.566 217 G N 5.554 114.338 108.800 -0.028 0.000 2.179 217 G HA2 -0.251 3.473 3.960 -0.392 0.000 0.220 217 G HA3 -0.251 3.473 3.960 -0.392 0.000 0.220 217 G C 0.535 175.422 174.900 -0.022 0.000 0.990 217 G CA 0.405 45.494 45.100 -0.018 0.000 0.646 217 G HN 0.968 nan 8.290 nan 0.000 0.517 218 N N 1.057 119.733 118.700 -0.040 0.000 2.398 218 N HA 0.146 4.651 4.740 -0.392 0.000 0.188 218 N C 0.689 176.126 175.510 -0.121 0.000 1.122 218 N CA 0.888 53.909 53.050 -0.049 0.000 0.866 218 N CB -0.224 38.238 38.487 -0.041 0.000 0.970 218 N HN 0.676 nan 8.380 nan 0.000 0.462 219 E N -0.478 119.646 120.200 -0.127 0.000 2.513 219 E HA -0.150 3.964 4.350 -0.392 0.000 0.257 219 E C -1.115 175.293 176.600 -0.320 0.000 1.098 219 E CA 0.327 56.602 56.400 -0.209 0.000 0.752 219 E CB -1.586 27.977 29.700 -0.228 0.000 1.324 219 E HN 0.457 nan 8.360 nan 0.000 0.403 220 L N 1.163 122.268 121.223 -0.196 0.000 2.404 220 L HA 0.365 4.470 4.340 -0.392 0.000 0.272 220 L C -0.247 176.545 176.870 -0.131 0.000 0.980 220 L CA -1.163 53.585 54.840 -0.154 0.000 0.836 220 L CB 1.150 43.137 42.059 -0.120 0.000 1.238 220 L HN 0.004 nan 8.230 nan 0.000 0.408 221 L N 4.194 125.318 121.223 -0.166 0.000 2.513 221 L HA 0.190 4.295 4.340 -0.392 0.000 0.272 221 L C 0.043 176.817 176.870 -0.161 0.000 1.187 221 L CA 0.984 55.695 54.840 -0.215 0.000 0.895 221 L CB -0.009 41.785 42.059 -0.443 0.000 1.147 221 L HN 0.618 nan 8.230 nan 0.000 0.483 222 E N 2.508 122.633 120.200 -0.124 0.000 2.446 222 E HA 0.405 4.519 4.350 -0.392 0.000 0.269 222 E C -1.216 175.334 176.600 -0.083 0.000 0.977 222 E CA -1.268 55.074 56.400 -0.098 0.000 0.854 222 E CB 1.134 30.783 29.700 -0.084 0.000 1.545 222 E HN 0.238 nan 8.360 nan 0.000 0.448 223 V N 1.479 121.350 119.914 -0.071 0.000 2.540 223 V HA 0.211 4.096 4.120 -0.392 0.000 0.297 223 V C 1.269 177.332 176.094 -0.052 0.000 1.024 223 V CA 1.953 64.218 62.300 -0.058 0.000 1.105 223 V CB -0.035 31.755 31.823 -0.055 0.000 0.938 223 V HN 1.036 nan 8.190 nan 0.000 0.482 224 G N 4.072 112.846 108.800 -0.043 0.000 2.241 224 G HA2 -0.214 3.510 3.960 -0.392 0.000 0.244 224 G HA3 -0.214 3.510 3.960 -0.392 0.000 0.244 224 G C 0.073 174.952 174.900 -0.035 0.000 0.998 224 G CA 0.154 45.233 45.100 -0.035 0.000 0.621 224 G HN 0.663 nan 8.290 nan 0.000 0.519 225 E N 0.668 120.841 120.200 -0.045 0.000 2.283 225 E HA 0.467 4.582 4.350 -0.392 0.000 0.278 225 E C 0.907 177.482 176.600 -0.041 0.000 1.027 225 E CA -0.188 56.185 56.400 -0.045 0.000 0.843 225 E CB 0.840 30.505 29.700 -0.059 0.000 1.062 225 E HN 0.554 nan 8.360 nan 0.000 0.401 226 E N 1.089 121.273 120.200 -0.026 0.000 2.276 226 E HA 0.038 4.152 4.350 -0.392 0.000 0.193 226 E C 0.446 177.039 176.600 -0.011 0.000 0.983 226 E CA 0.362 56.754 56.400 -0.012 0.000 0.861 226 E CB 0.193 29.892 29.700 -0.002 0.000 0.817 226 E HN 0.546 nan 8.360 nan 0.000 0.485 227 c N -0.644 117.944 118.600 -0.019 0.000 3.307 227 c HA 0.656 4.991 4.570 -0.392 0.000 0.333 227 c C -1.745 172.330 174.090 -0.026 0.000 1.291 227 c CA -1.298 55.023 56.329 -0.013 0.000 1.273 227 c CB 2.077 44.600 42.510 0.022 0.000 1.580 227 c HN 0.058 nan 8.230 nan 0.000 0.481 228 D N 0.068 120.452 120.400 -0.027 0.000 2.934 228 D HA 0.648 5.053 4.640 -0.392 0.000 0.230 228 D C -0.541 175.751 176.300 -0.013 0.000 1.204 228 D CA -0.068 53.914 54.000 -0.030 0.000 0.873 228 D CB 2.119 42.883 40.800 -0.060 0.000 1.645 228 D HN 1.469 nan 8.370 nan 0.000 0.502 229 c N 2.556 121.152 118.600 -0.007 0.000 3.181 229 c HA 0.794 5.129 4.570 -0.392 0.000 0.216 229 c C 0.983 175.077 174.090 0.007 0.000 1.834 229 c CA 0.103 56.436 56.329 0.007 0.000 1.208 229 c CB -0.736 41.790 42.510 0.027 0.000 2.103 229 c HN 0.870 nan 8.230 nan 0.000 0.579 230 G N 2.573 111.369 108.800 -0.007 0.000 2.564 230 G HA2 0.046 3.771 3.960 -0.392 0.000 0.273 230 G HA3 0.046 3.771 3.960 -0.392 0.000 0.273 230 G C 0.047 174.953 174.900 0.011 0.000 1.242 230 G CA 0.669 45.772 45.100 0.006 0.000 0.951 230 G HN 2.047 nan 8.290 nan 0.000 0.564 231 T N -0.771 113.796 114.554 0.021 0.000 2.849 231 T HA 0.571 4.686 4.350 -0.392 0.000 0.284 231 T C -1.019 173.693 174.700 0.020 0.000 1.004 231 T CA -0.441 61.670 62.100 0.019 0.000 1.021 231 T CB 1.667 70.550 68.868 0.024 0.000 1.013 231 T HN 0.359 nan 8.240 nan 0.000 0.527 232 P HA -0.081 nan 4.420 nan 0.000 0.216 232 P C 1.116 178.428 177.300 0.021 0.000 1.150 232 P CA 1.068 64.178 63.100 0.017 0.000 0.843 232 P CB 0.023 31.731 31.700 0.014 0.000 0.787 233 E N -1.364 118.849 120.200 0.023 0.000 2.274 233 E HA -0.078 4.036 4.350 -0.392 0.000 0.194 233 E C 1.358 177.977 176.600 0.032 0.000 0.996 233 E CA 0.763 57.178 56.400 0.025 0.000 0.840 233 E CB -0.567 29.148 29.700 0.025 0.000 0.772 233 E HN 0.217 nan 8.360 nan 0.000 0.491 234 N N -0.778 117.943 118.700 0.036 0.000 2.254 234 N HA 0.018 4.522 4.740 -0.392 0.000 0.190 234 N C -0.627 174.912 175.510 0.049 0.000 1.107 234 N CA -0.028 53.049 53.050 0.046 0.000 0.869 234 N CB 0.297 38.815 38.487 0.052 0.000 0.983 234 N HN 0.089 nan 8.380 nan 0.000 0.487 235 c N 2.170 120.794 118.600 0.040 0.000 2.555 235 c HA 0.225 4.560 4.570 -0.392 0.000 0.385 235 c C 1.291 175.407 174.090 0.044 0.000 1.296 235 c CA -0.286 56.067 56.329 0.040 0.000 1.757 235 c CB -0.390 42.137 42.510 0.029 0.000 2.445 235 c HN 0.288 nan 8.230 nan 0.000 0.571 236 Q N 3.247 123.079 119.800 0.054 0.000 2.280 236 Q HA 0.123 4.228 4.340 -0.392 0.000 0.201 236 Q C 0.270 176.298 176.000 0.048 0.000 0.890 236 Q CA 0.314 56.150 55.803 0.055 0.000 0.947 236 Q CB -0.169 28.611 28.738 0.071 0.000 1.081 236 Q HN 0.835 nan 8.270 nan 0.000 0.502 237 N N 1.763 120.490 118.700 0.044 0.000 2.469 237 N HA 0.033 4.537 4.740 -0.392 0.000 0.239 237 N C -0.001 175.526 175.510 0.029 0.000 1.053 237 N CA -0.018 53.056 53.050 0.040 0.000 0.937 237 N CB 0.547 39.061 38.487 0.044 0.000 1.163 237 N HN 0.090 nan 8.380 nan 0.000 0.509 238 E N 1.601 121.816 120.200 0.025 0.000 2.365 238 E HA 0.034 4.149 4.350 -0.392 0.000 0.188 238 E C 0.275 176.882 176.600 0.011 0.000 1.102 238 E CA -0.127 56.283 56.400 0.017 0.000 0.927 238 E CB -0.084 29.625 29.700 0.015 0.000 1.073 238 E HN 0.489 nan 8.360 nan 0.000 0.467 239 c N -0.290 118.319 118.600 0.014 0.000 3.228 239 c HA 0.325 4.660 4.570 -0.392 0.000 0.290 239 c C 0.531 174.627 174.090 0.008 0.000 1.301 239 c CA -0.629 55.705 56.329 0.008 0.000 1.703 239 c CB -0.285 42.232 42.510 0.012 0.000 2.141 239 c HN 0.641 nan 8.230 nan 0.000 0.656 240 c N 1.884 120.492 118.600 0.014 0.000 2.441 240 c HA 0.490 4.824 4.570 -0.392 0.000 0.318 240 c C -0.825 173.270 174.090 0.009 0.000 1.222 240 c CA -0.462 55.874 56.329 0.013 0.000 1.474 240 c CB 0.459 42.981 42.510 0.020 0.000 2.125 240 c HN 0.505 nan 8.230 nan 0.000 0.479 241 D N 3.579 123.982 120.400 0.004 0.000 2.416 241 D HA 0.265 4.669 4.640 -0.392 0.000 0.240 241 D C 1.181 177.483 176.300 0.003 0.000 1.250 241 D CA 0.573 54.575 54.000 0.004 0.000 0.967 241 D CB 1.180 41.980 40.800 0.001 0.000 1.059 241 D HN 0.757 nan 8.370 nan 0.000 0.512 242 A N 4.011 126.836 122.820 0.007 0.000 1.985 242 A HA -0.265 3.819 4.320 -0.392 0.000 0.223 242 A C 2.053 179.638 177.584 0.002 0.000 1.189 242 A CA 2.387 54.428 52.037 0.006 0.000 0.658 242 A CB -0.458 18.549 19.000 0.011 0.000 0.820 242 A HN 0.625 nan 8.150 nan 0.000 0.464 243 A N -1.721 121.100 122.820 0.002 0.000 2.081 243 A HA 0.171 4.256 4.320 -0.392 0.000 0.214 243 A C 2.038 179.620 177.584 -0.004 0.000 1.158 243 A CA 1.837 53.874 52.037 -0.000 0.000 0.724 243 A CB -0.472 18.529 19.000 0.002 0.000 0.826 243 A HN 0.777 nan 8.150 nan 0.000 0.463 244 T N -6.226 108.326 114.554 -0.004 0.000 3.044 244 T HA 0.159 4.274 4.350 -0.392 0.000 0.260 244 T C 0.692 175.386 174.700 -0.010 0.000 1.019 244 T CA 0.433 62.529 62.100 -0.007 0.000 0.921 244 T CB -0.763 68.102 68.868 -0.006 0.000 1.053 244 T HN 0.557 nan 8.240 nan 0.000 0.533 245 c N 2.224 120.817 118.600 -0.010 0.000 4.259 245 c HA -0.127 4.208 4.570 -0.392 0.000 0.294 245 c C 0.373 174.455 174.090 -0.013 0.000 1.459 245 c CA 0.594 56.915 56.329 -0.014 0.000 2.016 245 c CB -2.043 40.454 42.510 -0.023 0.000 1.274 245 c HN 0.563 nan 8.230 nan 0.000 0.792 246 K N -0.120 120.275 120.400 -0.008 0.000 2.203 246 K HA 0.644 4.728 4.320 -0.392 0.000 0.251 246 K C 0.246 176.844 176.600 -0.004 0.000 0.944 246 K CA -0.617 55.666 56.287 -0.007 0.000 0.829 246 K CB 1.320 33.815 32.500 -0.007 0.000 1.125 246 K HN 0.301 nan 8.250 nan 0.000 0.430 247 L N 1.979 123.200 121.223 -0.003 0.000 2.492 247 L HA 0.032 4.136 4.340 -0.392 0.000 0.280 247 L C 0.882 177.747 176.870 -0.009 0.000 1.240 247 L CA 0.465 55.302 54.840 -0.005 0.000 0.831 247 L CB 0.103 42.156 42.059 -0.010 0.000 1.100 247 L HN 0.378 nan 8.230 nan 0.000 0.505 248 K N 0.415 120.809 120.400 -0.011 0.000 2.090 248 K HA 0.148 4.232 4.320 -0.392 0.000 0.250 248 K C 1.161 177.749 176.600 -0.019 0.000 1.004 248 K CA 0.176 56.456 56.287 -0.012 0.000 0.919 248 K CB 1.366 33.861 32.500 -0.008 0.000 1.045 248 K HN 0.793 nan 8.250 nan 0.000 0.471 249 S N 0.905 116.595 115.700 -0.017 0.000 2.112 249 S HA -0.329 3.906 4.470 -0.392 0.000 0.467 249 S C 1.767 176.349 174.600 -0.030 0.000 0.990 249 S CA 1.845 60.033 58.200 -0.020 0.000 2.788 249 S CB -1.510 61.680 63.200 -0.016 0.000 2.015 249 S HN 0.875 nan 8.310 nan 0.000 0.525 250 G N 1.288 110.068 108.800 -0.034 0.000 2.683 250 G HA2 0.326 4.051 3.960 -0.392 0.000 0.213 250 G HA3 0.326 4.051 3.960 -0.392 0.000 0.213 250 G C 0.395 175.251 174.900 -0.073 0.000 1.142 250 G CA 0.342 45.414 45.100 -0.046 0.000 0.793 250 G HN 0.769 nan 8.290 nan 0.000 0.534 251 S N 0.772 116.429 115.700 -0.071 0.000 2.537 251 S HA 0.122 4.356 4.470 -0.392 0.000 0.286 251 S C 0.832 175.342 174.600 -0.151 0.000 1.299 251 S CA -0.093 58.046 58.200 -0.101 0.000 1.067 251 S CB 1.273 64.434 63.200 -0.064 0.000 0.864 251 S HN 0.528 nan 8.310 nan 0.000 0.494 252 Q N 0.209 119.841 119.800 -0.279 0.000 2.392 252 Q HA 0.224 4.329 4.340 -0.392 0.000 0.203 252 Q C 0.450 176.238 176.000 -0.354 0.000 0.917 252 Q CA -0.002 55.545 55.803 -0.426 0.000 0.939 252 Q CB -0.099 28.090 28.738 -0.915 0.000 1.063 252 Q HN 0.888 nan 8.270 nan 0.000 0.516 253 c N -4.310 114.169 118.600 -0.201 0.000 3.312 253 c HA 0.842 5.176 4.570 -0.392 0.000 0.332 253 c C 0.316 174.415 174.090 0.016 0.000 1.340 253 c CA -0.469 55.849 56.329 -0.018 0.000 1.265 253 c CB 1.147 43.730 42.510 0.120 0.000 1.563 253 c HN 0.201 nan 8.230 nan 0.000 0.471 254 G N 0.172 109.018 108.800 0.076 0.000 5.253 254 G HA2 0.520 4.245 3.960 -0.392 0.000 0.238 254 G HA3 0.520 4.245 3.960 -0.392 0.000 0.238 254 G C -0.567 174.423 174.900 0.150 0.000 0.867 254 G CA 0.285 45.431 45.100 0.077 0.000 0.717 254 G HN 1.250 nan 8.290 nan 0.000 0.405 255 H N -0.246 118.849 119.070 0.041 0.000 3.014 255 H HA 0.543 4.863 4.556 -0.393 0.000 0.337 255 H C 0.178 175.536 175.328 0.050 0.000 1.320 255 H CA 0.522 56.593 56.048 0.037 0.000 1.128 255 H CB 1.949 31.725 29.762 0.023 0.000 1.862 255 H HN 1.184 nan 8.280 nan 0.000 0.536 256 G N 2.054 110.374 108.800 -0.802 0.000 2.699 256 G HA2 -0.191 3.534 3.960 -0.392 0.000 0.686 256 G HA3 -0.191 3.534 3.960 -0.392 0.000 0.686 256 G C 0.024 174.816 174.900 -0.180 0.000 1.301 256 G CA 0.120 44.986 45.100 -0.390 0.000 0.816 256 G HN 0.610 nan 8.290 nan 0.000 0.595 257 D N -0.592 119.744 120.400 -0.105 0.000 2.277 257 D HA -0.002 4.402 4.640 -0.392 0.000 0.208 257 D C 1.927 178.224 176.300 -0.004 0.000 0.962 257 D CA 1.379 55.351 54.000 -0.046 0.000 0.865 257 D CB -0.001 40.780 40.800 -0.031 0.000 0.939 257 D HN 0.441 nan 8.370 nan 0.000 0.510 258 c N 0.770 119.376 118.600 0.010 0.000 2.435 258 c HA 0.309 4.644 4.570 -0.392 0.000 0.326 258 c C 0.729 174.884 174.090 0.108 0.000 1.328 258 c CA -0.985 55.371 56.329 0.046 0.000 1.741 258 c CB -1.179 41.343 42.510 0.019 0.000 1.998 258 c HN 0.276 nan 8.230 nan 0.000 0.585 259 c N 1.842 120.493 118.600 0.084 0.000 2.321 259 c HA 0.505 4.839 4.570 -0.392 0.000 0.323 259 c C 0.459 174.583 174.090 0.058 0.000 1.191 259 c CA -0.262 56.132 56.329 0.108 0.000 1.455 259 c CB -0.769 41.800 42.510 0.098 0.000 2.083 259 c HN 0.631 nan 8.230 nan 0.000 0.442 260 E N 1.429 121.665 120.200 0.059 0.000 4.495 260 E HA 0.183 4.298 4.350 -0.392 0.000 0.377 260 E C 1.441 178.053 176.600 0.020 0.000 1.395 260 E CA -0.065 56.357 56.400 0.036 0.000 2.229 260 E CB 0.214 29.937 29.700 0.038 0.000 1.608 260 E HN 0.669 nan 8.360 nan 0.000 0.797 261 Q N -0.564 119.244 119.800 0.014 0.000 2.114 261 Q HA -0.299 3.806 4.340 -0.392 0.000 0.218 261 Q C 1.348 177.347 176.000 -0.003 0.000 1.064 261 Q CA 2.416 58.223 55.803 0.005 0.000 0.926 261 Q CB -0.785 27.953 28.738 -0.000 0.000 1.067 261 Q HN 0.530 nan 8.270 nan 0.000 0.439 262 c N -2.525 116.063 118.600 -0.020 0.000 4.150 262 c HA 0.241 4.575 4.570 -0.392 0.000 0.330 262 c C 0.443 174.477 174.090 -0.093 0.000 1.905 262 c CA -0.608 55.697 56.329 -0.040 0.000 1.724 262 c CB 0.366 42.850 42.510 -0.043 0.000 3.096 262 c HN 0.240 nan 8.230 nan 0.000 0.601 263 K N 0.070 120.419 120.400 -0.085 0.000 2.240 263 K HA 0.626 4.710 4.320 -0.392 0.000 0.237 263 K C -0.370 176.197 176.600 -0.054 0.000 1.027 263 K CA -0.156 56.036 56.287 -0.158 0.000 0.937 263 K CB 0.427 32.873 32.500 -0.090 0.000 1.171 263 K HN 0.139 nan 8.250 nan 0.000 0.479 264 F N 0.380 120.337 119.950 0.012 0.000 2.410 264 F HA 0.139 4.431 4.527 -0.393 0.000 0.334 264 F C 0.761 176.569 175.800 0.012 0.000 1.134 264 F CA -0.514 57.493 58.000 0.012 0.000 1.227 264 F CB 1.173 40.180 39.000 0.013 0.000 1.194 264 F HN 0.265 nan 8.300 nan 0.000 0.571 265 S N 2.847 118.685 115.700 0.230 0.000 2.548 265 S HA 0.072 4.307 4.470 -0.392 0.000 0.277 265 S C 0.051 174.708 174.600 0.095 0.000 1.315 265 S CA -0.900 57.372 58.200 0.121 0.000 1.050 265 S CB 0.597 63.847 63.200 0.084 0.000 0.918 265 S HN 0.317 nan 8.310 nan 0.000 0.497 266 K N 2.732 123.175 120.400 0.072 0.000 2.550 266 K HA -0.024 4.061 4.320 -0.392 0.000 0.280 266 K C 0.443 177.067 176.600 0.040 0.000 0.987 266 K CA 0.203 56.521 56.287 0.052 0.000 1.048 266 K CB 0.199 32.721 32.500 0.038 0.000 0.879 266 K HN 0.817 nan 8.250 nan 0.000 0.491 267 S N 0.946 116.662 115.700 0.028 0.000 2.549 267 S HA 0.356 4.590 4.470 -0.392 0.000 0.283 267 S C 1.187 175.786 174.600 -0.002 0.000 1.320 267 S CA -0.044 58.164 58.200 0.014 0.000 1.058 267 S CB 1.073 64.276 63.200 0.004 0.000 0.882 267 S HN 0.841 nan 8.310 nan 0.000 0.498 268 G N 1.842 110.637 108.800 -0.009 0.000 2.213 268 G HA2 -0.247 3.478 3.960 -0.392 0.000 0.236 268 G HA3 -0.247 3.478 3.960 -0.392 0.000 0.236 268 G C 0.201 175.092 174.900 -0.015 0.000 0.991 268 G CA -0.060 44.987 45.100 -0.087 0.000 0.629 268 G HN 0.944 nan 8.290 nan 0.000 0.517 269 T N 2.344 116.931 114.554 0.055 0.000 2.771 269 T HA 0.365 4.479 4.350 -0.392 0.000 0.277 269 T C 0.508 175.300 174.700 0.153 0.000 0.919 269 T CA 0.456 62.606 62.100 0.083 0.000 1.163 269 T CB 0.792 69.697 68.868 0.062 0.000 0.876 269 T HN 0.485 nan 8.240 nan 0.000 0.545 270 E N 1.899 122.230 120.200 0.219 0.000 2.608 270 E HA -0.057 4.058 4.350 -0.392 0.000 0.259 270 E C 0.862 177.506 176.600 0.073 0.000 0.951 270 E CA 0.018 56.546 56.400 0.213 0.000 0.945 270 E CB 0.205 30.011 29.700 0.177 0.000 0.916 270 E HN 0.901 nan 8.360 nan 0.000 0.477 271 c N 3.647 122.252 118.600 0.008 0.000 4.027 271 c HA 0.459 4.793 4.570 -0.392 0.000 0.351 271 c C 0.529 174.603 174.090 -0.026 0.000 1.634 271 c CA -0.735 55.592 56.329 -0.003 0.000 1.897 271 c CB -0.108 42.400 42.510 -0.003 0.000 2.949 271 c HN 0.705 nan 8.230 nan 0.000 0.684 272 R N 1.668 122.132 120.500 -0.059 0.000 2.797 272 R HA 0.559 4.663 4.340 -0.392 0.000 0.274 272 R C 0.027 176.296 176.300 -0.052 0.000 1.652 272 R CA 0.144 56.215 56.100 -0.047 0.000 1.175 272 R CB 1.037 31.305 30.300 -0.053 0.000 1.283 272 R HN 0.484 nan 8.270 nan 0.000 0.513 273 A N 2.306 125.115 122.820 -0.018 0.000 2.609 273 A HA -0.002 4.082 4.320 -0.392 0.000 0.232 273 A C 0.410 177.985 177.584 -0.014 0.000 1.041 273 A CA 0.703 52.734 52.037 -0.009 0.000 0.753 273 A CB 0.351 19.355 19.000 0.006 0.000 0.966 273 A HN 0.687 nan 8.150 nan 0.000 0.510 274 S N 2.613 118.304 115.700 -0.015 0.000 2.564 274 S HA 0.347 4.582 4.470 -0.392 0.000 0.278 274 S C 1.211 175.800 174.600 -0.018 0.000 1.333 274 S CA -0.207 57.982 58.200 -0.018 0.000 1.048 274 S CB 0.135 63.325 63.200 -0.018 0.000 0.900 274 S HN 0.550 nan 8.310 nan 0.000 0.505 275 M N 3.413 122.995 119.600 -0.029 0.000 2.100 275 M HA 0.070 4.314 4.480 -0.392 0.000 0.254 275 M C 1.353 177.623 176.300 -0.051 0.000 1.106 275 M CA 0.850 56.124 55.300 -0.044 0.000 1.127 275 M CB -0.940 31.614 32.600 -0.077 0.000 1.263 275 M HN 0.842 nan 8.290 nan 0.000 0.427 276 S N -0.378 115.277 115.700 -0.076 0.000 2.998 276 S HA 0.195 4.429 4.470 -0.392 0.000 0.307 276 S C 0.470 175.029 174.600 -0.068 0.000 1.063 276 S CA -0.615 57.547 58.200 -0.063 0.000 0.895 276 S CB 0.639 63.794 63.200 -0.076 0.000 1.362 276 S HN 0.484 nan 8.310 nan 0.000 0.657 277 E N -0.771 119.404 120.200 -0.042 0.000 2.502 277 E HA 0.095 4.210 4.350 -0.392 0.000 0.194 277 E C 0.335 176.896 176.600 -0.065 0.000 1.062 277 E CA 0.362 56.754 56.400 -0.014 0.000 0.867 277 E CB -0.577 29.154 29.700 0.052 0.000 0.888 277 E HN 0.494 nan 8.360 nan 0.000 0.510 278 c N 1.160 119.685 118.600 -0.126 0.000 2.589 278 c HA 0.265 4.600 4.570 -0.392 0.000 0.307 278 c C 0.089 173.992 174.090 -0.311 0.000 1.328 278 c CA -0.647 55.555 56.329 -0.211 0.000 1.742 278 c CB -1.624 40.831 42.510 -0.092 0.000 2.037 278 c HN 0.295 nan 8.230 nan 0.000 0.592 279 D N 1.268 121.498 120.400 -0.283 0.000 2.400 279 D HA 0.272 4.677 4.640 -0.392 0.000 0.272 279 D C -2.743 173.479 176.300 -0.130 0.000 1.220 279 D CA -1.210 52.716 54.000 -0.123 0.000 0.897 279 D CB 0.929 41.687 40.800 -0.071 0.000 1.134 279 D HN 0.060 nan 8.370 nan 0.000 0.507 280 P HA 0.174 nan 4.420 nan 0.000 0.263 280 P C -0.372 176.896 177.300 -0.053 0.000 1.195 280 P CA -0.195 62.861 63.100 -0.073 0.000 0.762 280 P CB 0.870 32.568 31.700 -0.003 0.000 0.799 281 A N 3.607 126.389 122.820 -0.064 0.000 2.429 281 A HA 0.174 4.258 4.320 -0.392 0.000 0.242 281 A C 0.291 177.665 177.584 -0.350 0.000 1.088 281 A CA 0.324 52.253 52.037 -0.180 0.000 0.784 281 A CB -0.129 18.765 19.000 -0.177 0.000 1.038 281 A HN 0.502 nan 8.150 nan 0.000 0.501 282 E N 0.187 120.128 120.200 -0.431 0.000 2.221 282 E HA 0.633 4.747 4.350 -0.392 0.000 0.268 282 E C -0.823 175.398 176.600 -0.632 0.000 0.933 282 E CA -0.367 55.774 56.400 -0.431 0.000 0.809 282 E CB 1.407 30.994 29.700 -0.188 0.000 1.190 282 E HN 0.667 nan 8.360 nan 0.000 0.406 283 H N -0.457 118.608 119.070 -0.008 0.000 2.895 283 H HA 0.369 4.689 4.556 -0.392 0.000 0.373 283 H C -0.563 174.755 175.328 -0.017 0.000 1.174 283 H CA -0.927 55.117 56.048 -0.007 0.000 1.144 283 H CB 0.838 30.599 29.762 -0.003 0.000 1.793 283 H HN 0.462 nan 8.280 nan 0.000 0.551 284 c N 1.718 120.383 118.600 0.108 0.000 2.679 284 c HA -0.016 4.319 4.570 -0.392 0.000 0.417 284 c C 2.419 176.519 174.090 0.016 0.000 1.302 284 c CA 0.506 56.856 56.329 0.035 0.000 1.973 284 c CB 0.174 42.703 42.510 0.032 0.000 2.715 284 c HN 0.969 nan 8.230 nan 0.000 0.628 285 T N -0.463 114.067 114.554 -0.039 0.000 2.904 285 T HA 0.159 4.274 4.350 -0.392 0.000 0.267 285 T C 1.537 176.203 174.700 -0.056 0.000 1.059 285 T CA 1.673 63.740 62.100 -0.055 0.000 1.137 285 T CB -0.281 68.527 68.868 -0.101 0.000 0.879 285 T HN 1.779 nan 8.240 nan 0.000 0.467 286 G N 0.686 109.443 108.800 -0.071 0.000 2.217 286 G HA2 -0.257 3.467 3.960 -0.392 0.000 0.246 286 G HA3 -0.257 3.467 3.960 -0.392 0.000 0.246 286 G C 0.818 175.675 174.900 -0.073 0.000 0.990 286 G CA 0.458 45.545 45.100 -0.021 0.000 0.627 286 G HN 0.606 nan 8.290 nan 0.000 0.522 287 Q N -0.211 119.447 119.800 -0.237 0.000 2.164 287 Q HA 0.400 4.504 4.340 -0.392 0.000 0.226 287 Q C 0.991 176.527 176.000 -0.772 0.000 0.813 287 Q CA 0.653 56.259 55.803 -0.329 0.000 0.978 287 Q CB 1.275 29.932 28.738 -0.136 0.000 1.149 287 Q HN 0.722 nan 8.270 nan 0.000 0.489 288 S N -1.839 113.334 115.700 -0.878 0.000 2.810 288 S HA 0.477 4.712 4.470 -0.392 0.000 0.315 288 S C 0.301 174.401 174.600 -0.833 0.000 1.138 288 S CA -0.504 57.188 58.200 -0.846 0.000 0.889 288 S CB 1.677 64.676 63.200 -0.335 0.000 1.236 288 S HN -0.115 nan 8.310 nan 0.000 0.548 289 S N -0.216 115.328 115.700 -0.260 0.000 2.559 289 S HA 0.348 4.583 4.470 -0.392 0.000 0.226 289 S C -0.681 173.957 174.600 0.063 0.000 1.000 289 S CA -0.325 57.934 58.200 0.098 0.000 0.948 289 S CB -0.289 63.109 63.200 0.330 0.000 0.870 289 S HN 0.631 nan 8.310 nan 0.000 0.497 290 E N 0.663 120.861 120.200 -0.004 0.000 2.266 290 E HA 0.236 4.350 4.350 -0.392 0.000 0.268 290 E C -1.013 175.572 176.600 -0.025 0.000 0.879 290 E CA -0.593 55.812 56.400 0.008 0.000 0.762 290 E CB 1.354 31.073 29.700 0.032 0.000 1.199 290 E HN 0.132 nan 8.360 nan 0.000 0.422 291 c N 4.650 123.235 118.600 -0.025 0.000 2.677 291 c HA 0.161 4.495 4.570 -0.392 0.000 0.398 291 c C -1.820 172.244 174.090 -0.043 0.000 1.378 291 c CA -1.099 55.210 56.329 -0.034 0.000 1.543 291 c CB -1.446 41.043 42.510 -0.035 0.000 2.356 291 c HN 0.398 nan 8.230 nan 0.000 0.609 292 P HA 0.057 nan 4.420 nan 0.000 0.269 292 P C 0.004 177.265 177.300 -0.065 0.000 1.185 292 P CA 0.696 63.764 63.100 -0.054 0.000 0.769 292 P CB 0.357 32.028 31.700 -0.049 0.000 0.809 293 A N 1.815 124.593 122.820 -0.069 0.000 2.567 293 A HA 0.001 4.085 4.320 -0.392 0.000 0.236 293 A C 0.358 177.872 177.584 -0.118 0.000 1.088 293 A CA 0.389 52.372 52.037 -0.090 0.000 0.776 293 A CB -0.309 18.636 19.000 -0.092 0.000 1.033 293 A HN 0.552 nan 8.150 nan 0.000 0.513 294 D N -0.704 119.597 120.400 -0.164 0.000 2.225 294 D HA 0.491 4.896 4.640 -0.392 0.000 0.248 294 D C -0.803 175.296 176.300 -0.334 0.000 1.096 294 D CA 0.193 54.061 54.000 -0.220 0.000 0.863 294 D CB 1.056 41.712 40.800 -0.239 0.000 1.156 294 D HN 0.226 nan 8.370 nan 0.000 0.450 295 V N 4.661 124.424 119.914 -0.252 0.000 2.487 295 V HA 0.460 4.345 4.120 -0.392 0.000 0.298 295 V C 0.011 176.051 176.094 -0.089 0.000 1.028 295 V CA -0.804 61.362 62.300 -0.223 0.000 0.860 295 V CB 1.025 32.800 31.823 -0.080 0.000 0.991 295 V HN 0.467 nan 8.190 nan 0.000 0.427 296 F N 1.780 121.703 119.950 -0.044 0.000 2.362 296 F HA 0.588 4.879 4.527 -0.393 0.000 0.340 296 F C 0.888 176.706 175.800 0.031 0.000 1.088 296 F CA -1.019 56.942 58.000 -0.065 0.000 1.096 296 F CB 0.885 39.852 39.000 -0.056 0.000 1.486 296 F HN 0.466 nan 8.300 nan 0.000 0.500 297 H N -0.177 119.022 119.070 0.216 0.000 2.497 297 H HA 0.260 4.580 4.556 -0.392 0.000 0.348 297 H C -0.749 174.640 175.328 0.102 0.000 1.335 297 H CA -1.095 55.022 56.048 0.114 0.000 1.395 297 H CB 0.572 30.381 29.762 0.079 0.000 1.658 297 H HN 0.145 nan 8.280 nan 0.000 0.613 298 K N 1.029 121.545 120.400 0.193 0.000 2.395 298 K HA 0.049 4.134 4.320 -0.392 0.000 0.283 298 K C 0.103 176.771 176.600 0.114 0.000 1.068 298 K CA 0.132 56.483 56.287 0.106 0.000 1.039 298 K CB -0.784 31.741 32.500 0.043 0.000 0.924 298 K HN 0.379 nan 8.250 nan 0.000 0.468 299 N N 2.088 120.850 118.700 0.104 0.000 2.315 299 N HA 0.007 4.511 4.740 -0.392 0.000 0.270 299 N C 0.664 176.226 175.510 0.086 0.000 1.329 299 N CA 0.778 53.888 53.050 0.100 0.000 0.860 299 N CB 0.244 38.777 38.487 0.077 0.000 1.095 299 N HN 0.846 nan 8.380 nan 0.000 0.487 300 G N 1.732 110.601 108.800 0.115 0.000 2.168 300 G HA2 -0.258 3.467 3.960 -0.392 0.000 0.197 300 G HA3 -0.258 3.467 3.960 -0.392 0.000 0.197 300 G C -0.053 174.890 174.900 0.073 0.000 0.997 300 G CA -0.423 44.710 45.100 0.056 0.000 0.658 300 G HN 0.643 nan 8.290 nan 0.000 0.513 301 Q N 1.047 120.931 119.800 0.139 0.000 2.286 301 Q HA 0.475 4.580 4.340 -0.392 0.000 0.257 301 Q C -2.300 173.837 176.000 0.228 0.000 0.941 301 Q CA -1.931 53.953 55.803 0.136 0.000 0.912 301 Q CB 0.932 29.727 28.738 0.094 0.000 1.192 301 Q HN 0.117 nan 8.270 nan 0.000 0.410 302 P HA -0.099 nan 4.420 nan 0.000 0.256 302 P C -1.007 176.367 177.300 0.124 0.000 1.173 302 P CA 0.199 63.427 63.100 0.214 0.000 0.768 302 P CB -0.103 31.687 31.700 0.150 0.000 0.758 303 c N 2.690 121.344 118.600 0.090 0.000 2.712 303 c HA 0.669 5.003 4.570 -0.392 0.000 0.308 303 c C 0.176 174.294 174.090 0.048 0.000 1.201 303 c CA -1.275 55.097 56.329 0.072 0.000 1.554 303 c CB 0.235 42.793 42.510 0.080 0.000 2.117 303 c HN 0.606 nan 8.230 nan 0.000 0.480 304 L N 2.005 123.263 121.223 0.058 0.000 3.468 304 L HA -0.142 3.962 4.340 -0.392 0.000 0.537 304 L C -0.162 176.811 176.870 0.172 0.000 1.321 304 L CA 0.917 55.805 54.840 0.080 0.000 0.899 304 L CB -1.526 40.555 42.059 0.037 0.000 1.635 304 L HN 1.053 nan 8.230 nan 0.000 0.856 305 D N 0.361 120.833 120.400 0.120 0.000 2.692 305 D HA -0.225 4.180 4.640 -0.392 0.000 0.233 305 D C 0.733 177.059 176.300 0.044 0.000 1.172 305 D CA 1.627 55.691 54.000 0.106 0.000 0.636 305 D CB -0.890 40.002 40.800 0.154 0.000 1.028 305 D HN 0.833 nan 8.370 nan 0.000 0.419 306 N N -2.473 116.231 118.700 0.005 0.000 2.747 306 N HA -0.283 4.222 4.740 -0.392 0.000 0.249 306 N C 0.155 175.538 175.510 -0.212 0.000 1.107 306 N CA 0.811 53.801 53.050 -0.100 0.000 0.707 306 N CB -1.552 36.877 38.487 -0.096 0.000 1.054 306 N HN 0.505 nan 8.380 nan 0.000 0.555 307 Y N -0.697 119.520 120.300 -0.138 0.000 2.523 307 Y HA 0.336 4.650 4.550 -0.392 0.000 0.279 307 Y C 1.779 177.551 175.900 -0.213 0.000 1.139 307 Y CA 0.992 59.009 58.100 -0.138 0.000 1.296 307 Y CB 0.761 39.178 38.460 -0.072 0.000 1.045 307 Y HN 0.266 nan 8.280 nan 0.000 0.538 308 G N -1.976 106.730 108.800 -0.156 0.000 2.646 308 G HA2 0.407 4.132 3.960 -0.392 0.000 0.291 308 G HA3 0.407 4.132 3.960 -0.392 0.000 0.291 308 G C -2.133 172.597 174.900 -0.283 0.000 1.445 308 G CA -0.774 44.179 45.100 -0.245 0.000 0.814 308 G HN -0.053 nan 8.290 nan 0.000 0.495 309 Y N -0.004 120.316 120.300 0.032 0.000 2.335 309 Y HA 0.409 4.724 4.550 -0.393 0.000 0.338 309 Y C 1.197 177.135 175.900 0.063 0.000 0.977 309 Y CA -1.016 57.108 58.100 0.041 0.000 1.114 309 Y CB 1.484 39.965 38.460 0.033 0.000 1.182 309 Y HN 0.598 nan 8.280 nan 0.000 0.463 310 c N 2.689 121.431 118.600 0.237 0.000 2.796 310 c HA -0.022 4.312 4.570 -0.392 0.000 0.394 310 c C -0.317 173.909 174.090 0.227 0.000 1.276 310 c CA 0.291 56.721 56.329 0.169 0.000 2.038 310 c CB -0.649 41.946 42.510 0.142 0.000 2.709 310 c HN 0.787 nan 8.230 nan 0.000 0.709 311 Y N 1.042 121.334 120.300 -0.013 0.000 2.282 311 Y HA 0.229 4.543 4.550 -0.393 0.000 0.317 311 Y C 0.184 176.010 175.900 -0.124 0.000 1.236 311 Y CA -0.675 57.408 58.100 -0.028 0.000 1.134 311 Y CB -0.016 38.436 38.460 -0.014 0.000 1.267 311 Y HN 0.961 nan 8.280 nan 0.000 0.410 312 N N 4.400 122.802 118.700 -0.497 0.000 2.702 312 N HA -0.270 4.235 4.740 -0.392 0.000 0.255 312 N C 1.018 175.873 175.510 -1.092 0.000 0.983 312 N CA 1.114 53.829 53.050 -0.559 0.000 0.768 312 N CB -0.742 37.432 38.487 -0.521 0.000 0.918 312 N HN 1.346 nan 8.380 nan 0.000 0.540 313 G N -1.288 106.830 108.800 -1.135 0.000 2.225 313 G HA2 -0.321 3.404 3.960 -0.392 0.000 0.254 313 G HA3 -0.321 3.404 3.960 -0.392 0.000 0.254 313 G C -0.030 174.567 174.900 -0.505 0.000 0.988 313 G CA 0.613 44.989 45.100 -1.207 0.000 0.625 313 G HN 0.594 nan 8.290 nan 0.000 0.527 314 N N -1.435 117.071 118.700 -0.323 0.000 2.531 314 N HA 0.635 5.140 4.740 -0.392 0.000 0.290 314 N C -0.839 174.633 175.510 -0.063 0.000 1.257 314 N CA -0.170 52.788 53.050 -0.153 0.000 0.863 314 N CB 2.145 40.568 38.487 -0.106 0.000 1.320 314 N HN 0.271 nan 8.380 nan 0.000 0.538 315 c N 2.226 120.789 118.600 -0.063 0.000 2.816 315 c HA 0.459 4.793 4.570 -0.392 0.000 0.255 315 c C -2.644 171.389 174.090 -0.094 0.000 1.141 315 c CA -1.723 54.575 56.329 -0.052 0.000 1.554 315 c CB -1.118 41.354 42.510 -0.063 0.000 1.778 315 c HN 0.553 nan 8.230 nan 0.000 0.429 316 P HA 0.222 nan 4.420 nan 0.000 0.268 316 P C -0.352 176.904 177.300 -0.073 0.000 1.282 316 P CA 0.523 63.581 63.100 -0.070 0.000 0.880 316 P CB -0.108 31.559 31.700 -0.055 0.000 0.971 317 I N -0.572 119.935 120.570 -0.105 0.000 2.406 317 I HA 0.302 4.236 4.170 -0.392 0.000 0.290 317 I C 1.281 177.430 176.117 0.054 0.000 0.999 317 I CA -1.098 60.187 61.300 -0.026 0.000 1.124 317 I CB 1.638 39.619 38.000 -0.033 0.000 1.289 317 I HN 0.059 nan 8.210 nan 0.000 0.441 318 M N 3.410 123.070 119.600 0.101 0.000 2.146 318 M HA -0.294 3.950 4.480 -0.392 0.000 0.251 318 M C 1.901 178.336 176.300 0.225 0.000 1.083 318 M CA 2.381 57.773 55.300 0.152 0.000 1.076 318 M CB -1.158 31.552 32.600 0.183 0.000 1.332 318 M HN 0.950 nan 8.290 nan 0.000 0.400 319 Y N 1.034 121.429 120.300 0.158 0.000 2.053 319 Y HA -0.291 4.023 4.550 -0.392 0.000 0.277 319 Y C 2.322 178.369 175.900 0.246 0.000 1.159 319 Y CA 2.283 60.512 58.100 0.214 0.000 1.125 319 Y CB -1.133 37.442 38.460 0.191 0.000 0.969 319 Y HN 0.288 nan 8.280 nan 0.000 0.492 320 H N -0.010 118.816 119.070 -0.407 0.000 2.321 320 H HA -0.139 4.181 4.556 -0.393 0.000 0.300 320 H C 2.303 177.498 175.328 -0.222 0.000 1.087 320 H CA 1.904 57.658 56.048 -0.489 0.000 1.319 320 H CB -0.678 28.892 29.762 -0.319 0.000 1.379 320 H HN 0.460 nan 8.280 nan 0.000 0.501 321 Q N -0.526 119.282 119.800 0.014 0.000 2.133 321 Q HA -0.195 3.910 4.340 -0.392 0.000 0.208 321 Q C 2.539 178.505 176.000 -0.055 0.000 0.991 321 Q CA 2.034 57.820 55.803 -0.029 0.000 0.867 321 Q CB -0.285 28.448 28.738 -0.008 0.000 0.911 321 Q HN 0.440 nan 8.270 nan 0.000 0.417 322 c N -0.884 117.734 118.600 0.030 0.000 2.413 322 c HA -0.196 4.139 4.570 -0.392 0.000 0.278 322 c C 2.322 176.402 174.090 -0.016 0.000 1.224 322 c CA 0.886 57.269 56.329 0.091 0.000 1.732 322 c CB -1.159 41.466 42.510 0.193 0.000 2.050 322 c HN 0.602 nan 8.230 nan 0.000 0.463 323 Y N 1.960 122.135 120.300 -0.209 0.000 2.062 323 Y HA -0.344 3.970 4.550 -0.393 0.000 0.276 323 Y C 2.504 178.249 175.900 -0.258 0.000 1.189 323 Y CA 2.239 60.175 58.100 -0.274 0.000 1.130 323 Y CB -0.593 37.583 38.460 -0.473 0.000 0.959 323 Y HN 0.288 nan 8.280 nan 0.000 0.499 324 A N 0.013 122.793 122.820 -0.067 0.000 1.883 324 A HA -0.181 3.904 4.320 -0.392 0.000 0.217 324 A C 2.203 179.547 177.584 -0.400 0.000 1.186 324 A CA 1.811 53.741 52.037 -0.178 0.000 0.624 324 A CB -0.973 17.933 19.000 -0.157 0.000 0.822 324 A HN 0.510 nan 8.150 nan 0.000 0.444 325 L N -2.382 118.502 121.223 -0.566 0.000 2.093 325 L HA -0.039 4.066 4.340 -0.392 0.000 0.208 325 L C 1.611 177.829 176.870 -1.087 0.000 1.085 325 L CA 1.887 56.069 54.840 -1.096 0.000 0.755 325 L CB -0.963 40.155 42.059 -1.567 0.000 0.904 325 L HN 0.558 nan 8.230 nan 0.000 0.435 326 F N -1.609 118.177 119.950 -0.274 0.000 2.856 326 F HA 0.397 4.688 4.527 -0.392 0.000 0.338 326 F C 1.277 176.887 175.800 -0.316 0.000 1.100 326 F CA 0.176 58.035 58.000 -0.236 0.000 1.150 326 F CB 0.591 39.494 39.000 -0.161 0.000 1.101 326 F HN 0.149 nan 8.300 nan 0.000 0.548 327 G N 1.497 110.065 108.800 -0.386 0.000 2.725 327 G HA2 0.055 3.780 3.960 -0.392 0.000 0.220 327 G HA3 0.055 3.780 3.960 -0.392 0.000 0.220 327 G C -0.099 174.357 174.900 -0.741 0.000 1.357 327 G CA -0.848 43.862 45.100 -0.649 0.000 0.866 327 G HN 0.600 nan 8.290 nan 0.000 0.548 328 A N -0.449 121.998 122.820 -0.620 0.000 2.520 328 A HA 0.467 4.552 4.320 -0.392 0.000 0.235 328 A C 1.226 178.706 177.584 -0.172 0.000 1.065 328 A CA 1.650 53.531 52.037 -0.259 0.000 0.764 328 A CB -0.137 18.827 19.000 -0.059 0.000 1.002 328 A HN 1.914 nan 8.150 nan 0.000 0.502 329 D N -1.170 119.157 120.400 -0.122 0.000 2.907 329 D HA -0.133 4.271 4.640 -0.392 0.000 0.226 329 D C -0.575 175.450 176.300 -0.459 0.000 1.141 329 D CA 1.390 55.265 54.000 -0.210 0.000 0.779 329 D CB -1.636 39.148 40.800 -0.027 0.000 1.095 329 D HN 0.372 nan 8.370 nan 0.000 0.430 330 V N 0.702 120.231 119.914 -0.641 0.000 2.588 330 V HA 0.594 4.479 4.120 -0.392 0.000 0.304 330 V C -0.121 175.662 176.094 -0.519 0.000 1.042 330 V CA -0.669 61.368 62.300 -0.437 0.000 0.877 330 V CB 1.964 33.696 31.823 -0.151 0.000 0.996 330 V HN 0.045 nan 8.190 nan 0.000 0.425 331 Y N 0.574 120.976 120.300 0.170 0.000 2.698 331 Y HA 0.480 4.794 4.550 -0.392 0.000 0.332 331 Y C 0.532 176.547 175.900 0.191 0.000 1.119 331 Y CA -1.444 56.785 58.100 0.215 0.000 1.109 331 Y CB 0.988 39.526 38.460 0.130 0.000 1.308 331 Y HN 0.588 nan 8.280 nan 0.000 0.499 332 E N 1.060 121.504 120.200 0.406 0.000 2.452 332 E HA 0.316 4.430 4.350 -0.392 0.000 0.261 332 E C -0.529 176.223 176.600 0.253 0.000 0.987 332 E CA -0.060 56.529 56.400 0.316 0.000 0.926 332 E CB 0.491 30.369 29.700 0.296 0.000 0.934 332 E HN 0.575 nan 8.360 nan 0.000 0.452 333 A N 3.294 126.261 122.820 0.245 0.000 2.239 333 A HA 0.184 4.269 4.320 -0.392 0.000 0.303 333 A C 0.138 177.826 177.584 0.174 0.000 1.114 333 A CA -0.870 51.261 52.037 0.156 0.000 0.871 333 A CB 0.419 19.453 19.000 0.058 0.000 1.201 333 A HN 0.685 nan 8.150 nan 0.000 0.506 334 E N 0.517 120.771 120.200 0.091 0.000 2.413 334 E HA 0.011 4.125 4.350 -0.392 0.000 0.263 334 E C -0.648 176.043 176.600 0.152 0.000 1.015 334 E CA -0.083 56.371 56.400 0.090 0.000 0.916 334 E CB 0.137 29.855 29.700 0.030 0.000 0.947 334 E HN 0.513 nan 8.360 nan 0.000 0.440 335 D N 1.879 122.394 120.400 0.191 0.000 2.158 335 D HA -0.216 4.189 4.640 -0.392 0.000 0.197 335 D C 1.817 178.252 176.300 0.224 0.000 0.995 335 D CA 2.275 56.445 54.000 0.283 0.000 0.846 335 D CB -0.329 40.556 40.800 0.142 0.000 0.941 335 D HN 0.623 nan 8.370 nan 0.000 0.456 336 S N -0.107 115.639 115.700 0.077 0.000 2.392 336 S HA -0.284 3.950 4.470 -0.392 0.000 0.232 336 S C 2.243 176.786 174.600 -0.095 0.000 1.041 336 S CA 1.296 59.497 58.200 0.001 0.000 1.026 336 S CB -1.134 62.052 63.200 -0.023 0.000 0.845 336 S HN 0.393 nan 8.310 nan 0.000 0.465 337 c N 0.752 119.228 118.600 -0.207 0.000 2.403 337 c HA 0.010 4.345 4.570 -0.392 0.000 0.279 337 c C 2.223 175.787 174.090 -0.876 0.000 1.269 337 c CA 0.611 56.600 56.329 -0.565 0.000 1.774 337 c CB -1.962 40.151 42.510 -0.661 0.000 1.993 337 c HN 0.650 nan 8.230 nan 0.000 0.496 338 F N 1.055 120.811 119.950 -0.324 0.000 2.604 338 F HA -0.017 4.274 4.527 -0.393 0.000 0.298 338 F C 2.179 177.898 175.800 -0.136 0.000 1.131 338 F CA 0.905 58.782 58.000 -0.204 0.000 1.457 338 F CB -0.497 38.506 39.000 0.005 0.000 1.095 338 F HN 0.215 nan 8.300 nan 0.000 0.574 339 K N 0.054 120.441 120.400 -0.023 0.000 2.280 339 K HA -0.171 3.914 4.320 -0.392 0.000 0.202 339 K C 1.184 177.770 176.600 -0.023 0.000 1.047 339 K CA 1.201 57.485 56.287 -0.005 0.000 0.942 339 K CB -0.226 32.263 32.500 -0.019 0.000 0.739 339 K HN 0.103 nan 8.250 nan 0.000 0.457 340 D N 0.809 121.150 120.400 -0.097 0.000 2.354 340 D HA -0.100 4.304 4.640 -0.392 0.000 0.216 340 D C 0.970 177.312 176.300 0.069 0.000 0.970 340 D CA 0.857 54.853 54.000 -0.007 0.000 0.905 340 D CB -0.215 40.596 40.800 0.018 0.000 0.903 340 D HN 0.242 nan 8.370 nan 0.000 0.508 341 N N -0.355 118.403 118.700 0.097 0.000 2.512 341 N HA -0.070 4.434 4.740 -0.392 0.000 0.183 341 N C 1.263 176.808 175.510 0.060 0.000 1.073 341 N CA 0.371 53.489 53.050 0.115 0.000 0.911 341 N CB 0.192 38.784 38.487 0.176 0.000 0.964 341 N HN 0.304 nan 8.380 nan 0.000 0.447 342 Q N 0.126 119.949 119.800 0.038 0.000 2.408 342 Q HA 0.081 4.185 4.340 -0.392 0.000 0.205 342 Q C 1.199 177.202 176.000 0.005 0.000 0.919 342 Q CA 0.390 56.209 55.803 0.027 0.000 0.932 342 Q CB 0.269 29.022 28.738 0.025 0.000 1.058 342 Q HN 0.288 nan 8.270 nan 0.000 0.517 343 K N 0.645 121.032 120.400 -0.021 0.000 2.147 343 K HA -0.063 4.021 4.320 -0.392 0.000 0.205 343 K C 1.007 177.574 176.600 -0.055 0.000 1.049 343 K CA 0.811 57.068 56.287 -0.049 0.000 0.936 343 K CB -0.131 32.313 32.500 -0.093 0.000 0.722 343 K HN 0.358 nan 8.250 nan 0.000 0.446 344 G N 2.747 111.520 108.800 -0.045 0.000 2.272 344 G HA2 -0.287 3.437 3.960 -0.392 0.000 0.280 344 G HA3 -0.287 3.437 3.960 -0.392 0.000 0.280 344 G C -0.445 174.421 174.900 -0.058 0.000 1.067 344 G CA 0.583 45.676 45.100 -0.012 0.000 0.902 344 G HN 0.650 nan 8.290 nan 0.000 0.500 345 N N -1.510 117.093 118.700 -0.162 0.000 2.592 345 N HA 0.591 5.095 4.740 -0.392 0.000 0.292 345 N C 1.568 176.947 175.510 -0.217 0.000 1.260 345 N CA -0.771 52.169 53.050 -0.184 0.000 0.910 345 N CB 0.624 38.973 38.487 -0.230 0.000 1.257 345 N HN 0.408 nan 8.380 nan 0.000 0.569 346 Y N -0.887 119.287 120.300 -0.210 0.000 2.221 346 Y HA -0.384 3.930 4.550 -0.393 0.000 0.280 346 Y C 1.554 177.325 175.900 -0.215 0.000 1.225 346 Y CA 1.577 59.569 58.100 -0.181 0.000 1.191 346 Y CB -0.856 37.463 38.460 -0.235 0.000 0.964 346 Y HN 0.731 nan 8.280 nan 0.000 0.530 347 Y N -0.405 119.385 120.300 -0.850 0.000 2.581 347 Y HA 0.566 4.880 4.550 -0.393 0.000 0.271 347 Y C 1.215 176.899 175.900 -0.361 0.000 1.100 347 Y CA -0.743 56.934 58.100 -0.705 0.000 1.281 347 Y CB -0.454 37.373 38.460 -1.054 0.000 1.237 347 Y HN 0.003 nan 8.280 nan 0.000 0.514 348 G N 1.394 109.828 108.800 -0.609 0.000 2.404 348 G HA2 0.487 4.211 3.960 -0.392 0.000 0.316 348 G HA3 0.487 4.211 3.960 -0.392 0.000 0.316 348 G C -1.344 173.543 174.900 -0.022 0.000 1.074 348 G CA -0.099 44.860 45.100 -0.235 0.000 0.989 348 G HN 0.542 nan 8.290 nan 0.000 0.430 349 Y N -0.927 119.371 120.300 -0.002 0.000 2.930 349 Y HA 0.591 4.906 4.550 -0.392 0.000 0.336 349 Y C -0.038 175.877 175.900 0.025 0.000 1.416 349 Y CA -1.130 56.969 58.100 -0.003 0.000 1.091 349 Y CB 0.295 38.742 38.460 -0.022 0.000 1.631 349 Y HN 0.237 nan 8.280 nan 0.000 0.436 350 c N -0.092 118.670 118.600 0.271 0.000 2.756 350 c HA 0.421 4.755 4.570 -0.392 0.000 0.318 350 c C -0.411 173.777 174.090 0.163 0.000 1.888 350 c CA 0.358 56.751 56.329 0.105 0.000 2.168 350 c CB 0.390 42.880 42.510 -0.035 0.000 1.758 350 c HN 0.764 nan 8.230 nan 0.000 0.722 351 R N 1.547 122.128 120.500 0.136 0.000 2.473 351 R HA 0.436 4.541 4.340 -0.392 0.000 0.303 351 R C -1.580 174.774 176.300 0.089 0.000 1.002 351 R CA -0.241 55.931 56.100 0.120 0.000 0.884 351 R CB 0.405 30.728 30.300 0.038 0.000 1.173 351 R HN 0.343 nan 8.270 nan 0.000 0.464 352 K N 2.087 122.535 120.400 0.079 0.000 2.416 352 K HA 0.006 4.090 4.320 -0.392 0.000 0.283 352 K C 0.626 177.235 176.600 0.016 0.000 1.037 352 K CA -0.196 56.073 56.287 -0.029 0.000 0.995 352 K CB 0.920 33.387 32.500 -0.055 0.000 0.938 352 K HN 0.482 nan 8.250 nan 0.000 0.475 353 E N 1.946 122.149 120.200 0.005 0.000 2.057 353 E HA -0.019 4.096 4.350 -0.392 0.000 0.190 353 E C 0.138 176.751 176.600 0.022 0.000 0.969 353 E CA 1.231 57.645 56.400 0.023 0.000 0.812 353 E CB 0.240 29.956 29.700 0.026 0.000 0.777 353 E HN 0.635 nan 8.360 nan 0.000 0.455 354 N N -2.017 116.692 118.700 0.015 0.000 2.381 354 N HA 0.188 4.693 4.740 -0.392 0.000 0.248 354 N C 0.065 175.583 175.510 0.014 0.000 1.430 354 N CA 0.341 53.402 53.050 0.019 0.000 0.993 354 N CB 1.632 40.135 38.487 0.025 0.000 1.352 354 N HN 0.166 nan 8.380 nan 0.000 0.520 355 G N 0.423 109.223 108.800 0.000 0.000 4.444 355 G HA2 -0.098 3.626 3.960 -0.392 0.000 0.158 355 G HA3 -0.098 3.626 3.960 -0.392 0.000 0.158 355 G C -0.734 174.146 174.900 -0.032 0.000 1.789 355 G CA -0.454 44.643 45.100 -0.005 0.000 0.886 355 G HN -0.039 nan 8.290 nan 0.000 0.284 356 K N 1.531 121.910 120.400 -0.034 0.000 2.258 356 K HA 0.575 4.660 4.320 -0.392 0.000 0.264 356 K C -0.073 176.455 176.600 -0.120 0.000 1.007 356 K CA 0.066 56.317 56.287 -0.060 0.000 0.941 356 K CB 0.765 33.244 32.500 -0.034 0.000 0.966 356 K HN 0.219 nan 8.250 nan 0.000 0.480 357 K N 2.385 122.675 120.400 -0.183 0.000 2.231 357 K HA 0.262 4.346 4.320 -0.392 0.000 0.275 357 K C -0.292 176.216 176.600 -0.152 0.000 1.105 357 K CA -0.081 56.003 56.287 -0.338 0.000 0.931 357 K CB 0.147 32.332 32.500 -0.526 0.000 1.296 357 K HN 0.434 nan 8.250 nan 0.000 0.446 358 I N 5.322 125.848 120.570 -0.073 0.000 2.618 358 I HA 0.053 3.988 4.170 -0.392 0.000 0.284 358 I C -1.815 174.338 176.117 0.059 0.000 1.146 358 I CA -1.917 59.386 61.300 0.004 0.000 1.425 358 I CB 0.293 38.305 38.000 0.020 0.000 1.383 358 I HN 0.282 nan 8.210 nan 0.000 0.562 359 P HA 0.065 nan 4.420 nan 0.000 0.280 359 P C -0.658 176.678 177.300 0.060 0.000 1.278 359 P CA -0.439 62.702 63.100 0.067 0.000 0.787 359 P CB 0.477 32.200 31.700 0.038 0.000 1.163 360 c N -0.061 118.572 118.600 0.055 0.000 2.358 360 c HA 0.683 5.018 4.570 -0.392 0.000 0.342 360 c C 0.654 174.768 174.090 0.040 0.000 1.234 360 c CA -0.226 56.126 56.329 0.038 0.000 1.969 360 c CB 0.233 42.775 42.510 0.054 0.000 2.346 360 c HN 0.561 nan 8.230 nan 0.000 0.525 361 A N 4.861 127.706 122.820 0.043 0.000 2.440 361 A HA 0.367 4.452 4.320 -0.392 0.000 0.251 361 A C -1.432 176.181 177.584 0.048 0.000 1.089 361 A CA -0.677 51.395 52.037 0.058 0.000 0.779 361 A CB -0.130 18.924 19.000 0.090 0.000 1.022 361 A HN 0.734 nan 8.150 nan 0.000 0.492 362 P HA -0.183 nan 4.420 nan 0.000 0.221 362 P C 1.155 178.476 177.300 0.034 0.000 1.141 362 P CA 1.307 64.430 63.100 0.038 0.000 0.794 362 P CB 0.382 32.100 31.700 0.031 0.000 0.764 363 E N -0.252 119.969 120.200 0.035 0.000 2.099 363 E HA -0.091 4.023 4.350 -0.392 0.000 0.191 363 E C 0.999 177.610 176.600 0.019 0.000 0.962 363 E CA 0.783 57.198 56.400 0.025 0.000 0.826 363 E CB -0.493 29.226 29.700 0.030 0.000 0.788 363 E HN 0.128 nan 8.360 nan 0.000 0.461 364 D N 1.196 121.620 120.400 0.039 0.000 2.390 364 D HA -0.096 4.308 4.640 -0.392 0.000 0.235 364 D C 1.788 178.094 176.300 0.010 0.000 1.040 364 D CA 0.476 54.491 54.000 0.026 0.000 0.923 364 D CB 0.124 40.943 40.800 0.031 0.000 0.886 364 D HN 0.193 nan 8.370 nan 0.000 0.532 365 V N -1.563 118.367 119.914 0.027 0.000 2.667 365 V HA -0.054 3.831 4.120 -0.392 0.000 0.252 365 V C 1.627 177.761 176.094 0.067 0.000 1.065 365 V CA 0.983 63.335 62.300 0.087 0.000 1.083 365 V CB -0.439 31.462 31.823 0.129 0.000 0.692 365 V HN -0.066 nan 8.190 nan 0.000 0.468 366 K N -0.770 119.532 120.400 -0.163 0.000 2.546 366 K HA 0.222 4.306 4.320 -0.392 0.000 0.198 366 K C 0.532 176.994 176.600 -0.230 0.000 1.028 366 K CA 0.544 56.526 56.287 -0.507 0.000 1.150 366 K CB -0.194 31.978 32.500 -0.547 0.000 0.876 366 K HN 0.615 nan 8.250 nan 0.000 0.508 367 c N -0.696 117.866 118.600 -0.064 0.000 3.365 367 c HA 0.272 4.607 4.570 -0.392 0.000 0.266 367 c C 1.086 175.176 174.090 -0.001 0.000 1.631 367 c CA -0.935 55.374 56.329 -0.033 0.000 1.789 367 c CB 0.048 42.538 42.510 -0.034 0.000 3.088 367 c HN 0.507 nan 8.230 nan 0.000 0.547 368 G N 0.224 109.054 108.800 0.051 0.000 2.890 368 G HA2 0.504 4.228 3.960 -0.392 0.000 0.189 368 G HA3 0.504 4.228 3.960 -0.392 0.000 0.189 368 G C -0.363 174.534 174.900 -0.006 0.000 1.342 368 G CA -0.465 44.637 45.100 0.003 0.000 1.026 368 G HN 0.268 nan 8.290 nan 0.000 0.579 369 R N -0.786 119.639 120.500 -0.125 0.000 2.474 369 R HA 0.014 4.119 4.340 -0.392 0.000 0.275 369 R C -0.149 176.045 176.300 -0.176 0.000 0.945 369 R CA -0.030 55.952 56.100 -0.198 0.000 1.115 369 R CB -0.373 29.789 30.300 -0.230 0.000 0.874 369 R HN 0.371 nan 8.270 nan 0.000 0.421 370 L N 5.277 126.354 121.223 -0.244 0.000 2.379 370 L HA 0.438 4.542 4.340 -0.392 0.000 0.269 370 L C -1.346 175.207 176.870 -0.529 0.000 1.084 370 L CA -0.280 54.511 54.840 -0.082 0.000 0.802 370 L CB 0.901 42.988 42.059 0.046 0.000 1.175 370 L HN 0.610 nan 8.230 nan 0.000 0.448 371 Y N 2.790 123.037 120.300 -0.088 0.000 2.376 371 Y HA 0.617 4.931 4.550 -0.392 0.000 0.340 371 Y C -0.162 175.696 175.900 -0.071 0.000 0.965 371 Y CA -0.473 57.465 58.100 -0.270 0.000 1.078 371 Y CB 1.926 39.937 38.460 -0.748 0.000 1.193 371 Y HN 0.595 nan 8.280 nan 0.000 0.452 372 c N 2.787 121.421 118.600 0.057 0.000 2.712 372 c HA 0.385 4.720 4.570 -0.392 0.000 0.308 372 c C -0.257 173.818 174.090 -0.024 0.000 1.201 372 c CA -1.496 54.873 56.329 0.066 0.000 1.554 372 c CB 1.942 44.524 42.510 0.120 0.000 2.117 372 c HN 0.655 nan 8.230 nan 0.000 0.480 373 K N 2.498 122.921 120.400 0.037 0.000 2.180 373 K HA 0.092 4.176 4.320 -0.392 0.000 0.250 373 K C -0.332 176.255 176.600 -0.022 0.000 1.135 373 K CA 0.230 56.527 56.287 0.017 0.000 1.037 373 K CB -0.054 32.498 32.500 0.087 0.000 1.624 373 K HN 0.774 nan 8.250 nan 0.000 0.382 374 D N 2.139 122.469 120.400 -0.117 0.000 2.358 374 D HA 0.012 4.416 4.640 -0.392 0.000 0.258 374 D C -0.007 176.244 176.300 -0.081 0.000 1.223 374 D CA 0.283 54.195 54.000 -0.146 0.000 0.886 374 D CB 0.391 41.031 40.800 -0.266 0.000 1.120 374 D HN 0.376 nan 8.370 nan 0.000 0.482 375 N N 2.342 121.013 118.700 -0.048 0.000 2.380 375 N HA 0.022 4.526 4.740 -0.392 0.000 0.255 375 N C -0.529 174.964 175.510 -0.028 0.000 1.158 375 N CA -0.275 52.762 53.050 -0.022 0.000 0.878 375 N CB 0.419 38.917 38.487 0.017 0.000 1.138 375 N HN 0.172 nan 8.380 nan 0.000 0.509 376 S N 2.835 118.506 115.700 -0.049 0.000 2.507 376 S HA 0.107 4.342 4.470 -0.392 0.000 0.299 376 S C -2.219 172.363 174.600 -0.030 0.000 1.214 376 S CA -0.707 57.468 58.200 -0.041 0.000 1.137 376 S CB 0.325 63.494 63.200 -0.051 0.000 1.009 376 S HN 0.197 nan 8.310 nan 0.000 0.512 377 P HA -0.032 nan 4.420 nan 0.000 0.263 377 P C 1.072 178.362 177.300 -0.017 0.000 1.162 377 P CA 1.206 64.297 63.100 -0.015 0.000 0.758 377 P CB 0.110 31.804 31.700 -0.010 0.000 0.773 378 G N 2.526 111.317 108.800 -0.015 0.000 2.189 378 G HA2 -0.321 3.404 3.960 -0.392 0.000 0.267 378 G HA3 -0.321 3.404 3.960 -0.392 0.000 0.267 378 G C 0.477 175.365 174.900 -0.020 0.000 0.975 378 G CA 0.369 45.460 45.100 -0.015 0.000 0.644 378 G HN 0.627 nan 8.290 nan 0.000 0.537 379 Q N -0.727 119.057 119.800 -0.026 0.000 2.023 379 Q HA 0.123 4.227 4.340 -0.392 0.000 0.221 379 Q C 0.282 176.253 176.000 -0.048 0.000 0.806 379 Q CA -0.529 55.253 55.803 -0.035 0.000 1.052 379 Q CB 0.489 29.206 28.738 -0.036 0.000 1.229 379 Q HN 0.339 nan 8.270 nan 0.000 0.440 380 N N 2.771 121.447 118.700 -0.040 0.000 2.294 380 N HA -0.118 4.386 4.740 -0.392 0.000 0.263 380 N C -0.842 174.636 175.510 -0.053 0.000 1.281 380 N CA 1.122 54.146 53.050 -0.044 0.000 0.846 380 N CB 0.258 38.728 38.487 -0.028 0.000 1.061 380 N HN 0.365 nan 8.380 nan 0.000 0.478 381 N N 4.512 123.169 118.700 -0.072 0.000 2.594 381 N HA 0.220 4.724 4.740 -0.392 0.000 0.280 381 N C -2.222 173.238 175.510 -0.084 0.000 1.156 381 N CA -1.474 51.528 53.050 -0.080 0.000 0.831 381 N CB 1.325 39.751 38.487 -0.101 0.000 1.379 381 N HN 0.203 nan 8.380 nan 0.000 0.536 382 P HA -0.188 nan 4.420 nan 0.000 0.219 382 P C -0.038 177.223 177.300 -0.065 0.000 1.159 382 P CA 1.368 64.436 63.100 -0.053 0.000 0.944 382 P CB 0.157 31.824 31.700 -0.054 0.000 0.792 383 c N -0.379 118.173 118.600 -0.080 0.000 2.364 383 c HA 0.383 4.718 4.570 -0.392 0.000 0.405 383 c C 0.597 174.680 174.090 -0.011 0.000 1.122 383 c CA -1.072 55.220 56.329 -0.062 0.000 1.601 383 c CB -1.766 40.648 42.510 -0.161 0.000 1.601 383 c HN 0.059 nan 8.230 nan 0.000 0.509 384 K N 2.794 123.134 120.400 -0.100 0.000 2.322 384 K HA 0.497 4.581 4.320 -0.392 0.000 0.283 384 K C -0.101 176.389 176.600 -0.183 0.000 1.042 384 K CA 0.321 56.468 56.287 -0.234 0.000 0.958 384 K CB 0.352 32.544 32.500 -0.513 0.000 0.984 384 K HN 0.587 nan 8.250 nan 0.000 0.473 385 M N 5.301 124.822 119.600 -0.132 0.000 2.644 385 M HA 0.509 4.754 4.480 -0.392 0.000 0.304 385 M C -1.778 174.647 176.300 0.208 0.000 1.215 385 M CA -0.839 54.390 55.300 -0.119 0.000 0.871 385 M CB 1.471 33.870 32.600 -0.336 0.000 1.740 385 M HN 0.667 nan 8.290 nan 0.000 0.464 386 F N 3.550 123.540 119.950 0.067 0.000 2.539 386 F HA 0.592 4.883 4.527 -0.393 0.000 0.318 386 F C -2.192 173.663 175.800 0.091 0.000 1.135 386 F CA -0.382 57.685 58.000 0.112 0.000 0.915 386 F CB 1.374 40.374 39.000 -0.001 0.000 1.176 386 F HN 0.546 nan 8.300 nan 0.000 0.440 387 Y N 4.322 124.300 120.300 -0.538 0.000 2.362 387 Y HA 0.609 4.924 4.550 -0.392 0.000 0.326 387 Y C -1.536 174.145 175.900 -0.365 0.000 1.083 387 Y CA -0.427 57.513 58.100 -0.267 0.000 1.073 387 Y CB 1.682 40.109 38.460 -0.054 0.000 1.211 387 Y HN 0.465 nan 8.280 nan 0.000 0.433 388 S N 4.209 119.510 115.700 -0.666 0.000 2.500 388 S HA 0.177 4.412 4.470 -0.392 0.000 0.301 388 S C 0.029 174.220 174.600 -0.682 0.000 1.092 388 S CA -0.944 56.918 58.200 -0.562 0.000 1.030 388 S CB 0.797 63.866 63.200 -0.218 0.000 1.031 388 S HN 0.792 nan 8.310 nan 0.000 0.483 389 N N 1.559 119.920 118.700 -0.565 0.000 2.421 389 N HA -0.047 4.457 4.740 -0.392 0.000 0.201 389 N C 0.307 175.749 175.510 -0.113 0.000 1.198 389 N CA 0.126 53.006 53.050 -0.284 0.000 0.838 389 N CB 0.075 38.514 38.487 -0.078 0.000 1.011 389 N HN 0.592 nan 8.380 nan 0.000 0.463 390 D N -0.113 120.220 120.400 -0.110 0.000 2.354 390 D HA -0.063 4.341 4.640 -0.392 0.000 0.209 390 D C -0.849 175.450 176.300 -0.002 0.000 1.015 390 D CA 0.350 54.330 54.000 -0.033 0.000 0.867 390 D CB 0.310 41.098 40.800 -0.020 0.000 0.933 390 D HN 0.251 nan 8.370 nan 0.000 0.520 391 D N 0.020 120.412 120.400 -0.013 0.000 2.369 391 D HA -0.037 4.367 4.640 -0.392 0.000 0.185 391 D C 0.115 176.451 176.300 0.059 0.000 1.253 391 D CA -0.199 53.830 54.000 0.048 0.000 1.107 391 D CB -0.087 40.759 40.800 0.076 0.000 1.588 391 D HN -0.112 nan 8.370 nan 0.000 0.561 392 E N 0.548 120.795 120.200 0.080 0.000 2.463 392 E HA -0.182 3.932 4.350 -0.392 0.000 0.201 392 E C 0.864 177.600 176.600 0.228 0.000 1.045 392 E CA 0.517 57.006 56.400 0.148 0.000 0.872 392 E CB 0.154 30.035 29.700 0.301 0.000 0.797 392 E HN 0.511 nan 8.360 nan 0.000 0.538 393 H N 1.443 120.580 119.070 0.111 0.000 2.415 393 H HA 0.077 4.397 4.556 -0.392 0.000 0.297 393 H C 0.602 175.967 175.328 0.062 0.000 1.048 393 H CA 0.672 56.775 56.048 0.091 0.000 1.365 393 H CB 0.226 30.028 29.762 0.067 0.000 1.421 393 H HN -0.181 nan 8.280 nan 0.000 0.533 394 K N 0.426 120.853 120.400 0.044 0.000 2.440 394 K HA 0.001 4.086 4.320 -0.392 0.000 0.275 394 K C 0.377 176.982 176.600 0.009 0.000 1.082 394 K CA 1.013 57.293 56.287 -0.010 0.000 1.135 394 K CB -0.449 32.112 32.500 0.103 0.000 0.864 394 K HN 0.681 nan 8.250 nan 0.000 0.479 395 G N 3.904 112.625 108.800 -0.132 0.000 2.142 395 G HA2 -0.182 3.542 3.960 -0.392 0.000 0.225 395 G HA3 -0.182 3.542 3.960 -0.392 0.000 0.225 395 G C -0.285 174.530 174.900 -0.141 0.000 1.015 395 G CA -0.109 44.943 45.100 -0.081 0.000 0.716 395 G HN 0.442 nan 8.290 nan 0.000 0.508 396 M N 0.118 119.555 119.600 -0.271 0.000 2.578 396 M HA 0.489 4.733 4.480 -0.392 0.000 0.321 396 M C 0.839 177.014 176.300 -0.208 0.000 1.182 396 M CA -1.033 54.121 55.300 -0.243 0.000 0.965 396 M CB 1.680 34.125 32.600 -0.258 0.000 1.694 396 M HN -0.075 nan 8.290 nan 0.000 0.461 397 V N 3.027 122.884 119.914 -0.095 0.000 2.673 397 V HA -0.059 3.826 4.120 -0.392 0.000 0.303 397 V C 0.305 176.359 176.094 -0.067 0.000 1.046 397 V CA -0.329 61.937 62.300 -0.058 0.000 1.126 397 V CB 0.170 31.981 31.823 -0.021 0.000 0.934 397 V HN 0.521 nan 8.190 nan 0.000 0.487 398 L N 8.520 129.702 121.223 -0.068 0.000 2.410 398 L HA 0.280 4.385 4.340 -0.392 0.000 0.273 398 L C -2.028 174.766 176.870 -0.127 0.000 1.152 398 L CA -1.314 53.492 54.840 -0.056 0.000 0.855 398 L CB 0.111 42.135 42.059 -0.058 0.000 1.129 398 L HN 0.468 nan 8.230 nan 0.000 0.463 399 P HA 0.194 nan 4.420 nan 0.000 0.260 399 P C 0.643 177.511 177.300 -0.720 0.000 1.185 399 P CA 0.714 63.620 63.100 -0.323 0.000 0.763 399 P CB 0.537 32.081 31.700 -0.260 0.000 0.776 400 G N 1.544 110.027 108.800 -0.529 0.000 2.227 400 G HA2 -0.140 3.585 3.960 -0.392 0.000 0.168 400 G HA3 -0.140 3.585 3.960 -0.392 0.000 0.168 400 G C 0.044 174.854 174.900 -0.149 0.000 1.006 400 G CA -0.380 44.427 45.100 -0.488 0.000 0.684 400 G HN 0.529 nan 8.290 nan 0.000 0.489 401 T N 2.629 117.111 114.554 -0.119 0.000 2.817 401 T HA 0.460 4.575 4.350 -0.392 0.000 0.293 401 T C 0.464 175.155 174.700 -0.015 0.000 0.964 401 T CA -0.316 61.751 62.100 -0.055 0.000 1.085 401 T CB 1.457 70.293 68.868 -0.054 0.000 0.921 401 T HN 0.316 nan 8.240 nan 0.000 0.502 402 K N 1.664 122.057 120.400 -0.011 0.000 2.504 402 K HA -0.001 4.084 4.320 -0.392 0.000 0.278 402 K C 0.889 177.474 176.600 -0.025 0.000 1.025 402 K CA -0.213 56.072 56.287 -0.003 0.000 1.093 402 K CB -0.006 32.419 32.500 -0.125 0.000 0.873 402 K HN 0.843 nan 8.250 nan 0.000 0.483 403 c N 0.624 119.219 118.600 -0.009 0.000 3.070 403 c HA 0.561 4.895 4.570 -0.392 0.000 0.280 403 c C 0.870 174.928 174.090 -0.054 0.000 1.264 403 c CA -0.108 56.182 56.329 -0.065 0.000 1.690 403 c CB -0.837 41.636 42.510 -0.061 0.000 2.049 403 c HN 0.808 nan 8.230 nan 0.000 0.636 404 A N 0.160 122.976 122.820 -0.006 0.000 4.028 404 A HA 0.542 4.626 4.320 -0.392 0.000 0.281 404 A C -1.999 175.607 177.584 0.037 0.000 1.061 404 A CA -0.195 51.843 52.037 0.001 0.000 0.580 404 A CB -0.410 18.596 19.000 0.010 0.000 1.662 404 A HN 0.158 nan 8.150 nan 0.000 0.781 405 D N -0.100 120.332 120.400 0.055 0.000 2.177 405 D HA 0.446 4.850 4.640 -0.392 0.000 0.247 405 D C 0.907 177.316 176.300 0.182 0.000 1.063 405 D CA 1.225 55.296 54.000 0.119 0.000 0.867 405 D CB 1.169 42.005 40.800 0.060 0.000 1.168 405 D HN 1.776 nan 8.370 nan 0.000 0.445 406 G N 3.101 112.111 108.800 0.350 0.000 2.273 406 G HA2 -0.276 3.449 3.960 -0.392 0.000 0.280 406 G HA3 -0.276 3.449 3.960 -0.392 0.000 0.280 406 G C 0.099 175.012 174.900 0.021 0.000 1.047 406 G CA 0.615 45.744 45.100 0.048 0.000 0.869 406 G HN 0.543 nan 8.290 nan 0.000 0.502 407 K N -1.379 119.127 120.400 0.178 0.000 2.557 407 K HA 0.624 4.709 4.320 -0.392 0.000 0.261 407 K C -0.452 176.245 176.600 0.163 0.000 0.932 407 K CA -0.431 55.916 56.287 0.100 0.000 0.829 407 K CB 3.172 35.709 32.500 0.062 0.000 1.358 407 K HN 0.808 nan 8.250 nan 0.000 0.430 408 V N -0.738 119.233 119.914 0.096 0.000 3.040 408 V HA 0.567 4.451 4.120 -0.392 0.000 0.312 408 V C -0.771 175.340 176.094 0.029 0.000 1.115 408 V CA -0.773 61.577 62.300 0.084 0.000 0.998 408 V CB 1.866 33.747 31.823 0.097 0.000 1.042 408 V HN 0.920 nan 8.190 nan 0.000 0.433 409 c N 3.544 122.140 118.600 -0.008 0.000 2.492 409 c HA 0.575 4.910 4.570 -0.392 0.000 0.362 409 c C 0.854 174.925 174.090 -0.030 0.000 1.207 409 c CA 0.215 56.533 56.329 -0.017 0.000 1.626 409 c CB -1.192 41.292 42.510 -0.043 0.000 2.239 409 c HN 0.907 nan 8.230 nan 0.000 0.547 410 S N 3.884 119.599 115.700 0.026 0.000 2.438 410 S HA 0.298 4.533 4.470 -0.392 0.000 0.316 410 S C 0.258 174.911 174.600 0.088 0.000 1.084 410 S CA -0.348 57.876 58.200 0.040 0.000 1.107 410 S CB 0.064 63.300 63.200 0.061 0.000 0.981 410 S HN 0.951 nan 8.310 nan 0.000 0.466 411 N N 3.661 122.399 118.700 0.064 0.000 2.637 411 N HA -0.248 4.256 4.740 -0.392 0.000 0.287 411 N C 0.958 176.512 175.510 0.073 0.000 1.130 411 N CA 0.942 54.042 53.050 0.084 0.000 0.764 411 N CB -1.040 37.511 38.487 0.107 0.000 0.935 411 N HN 1.291 nan 8.380 nan 0.000 0.558 412 G N 1.124 109.926 108.800 0.004 0.000 2.412 412 G HA2 -0.331 3.394 3.960 -0.392 0.000 0.252 412 G HA3 -0.331 3.394 3.960 -0.392 0.000 0.252 412 G C -0.006 174.769 174.900 -0.208 0.000 1.038 412 G CA 0.933 45.967 45.100 -0.111 0.000 0.628 412 G HN 0.816 nan 8.290 nan 0.000 0.531 413 H N -0.476 118.610 119.070 0.027 0.000 2.467 413 H HA 0.421 4.741 4.556 -0.393 0.000 0.331 413 H C 0.404 175.734 175.328 0.003 0.000 1.120 413 H CA 0.047 56.105 56.048 0.017 0.000 1.270 413 H CB 1.495 31.267 29.762 0.017 0.000 1.466 413 H HN 0.226 nan 8.280 nan 0.000 0.504 414 c N 5.853 124.521 118.600 0.113 0.000 3.247 414 c HA 0.153 4.487 4.570 -0.392 0.000 0.573 414 c C 1.164 175.294 174.090 0.066 0.000 1.106 414 c CA -0.366 55.998 56.329 0.058 0.000 1.209 414 c CB -2.163 40.360 42.510 0.021 0.000 1.460 414 c HN 0.506 nan 8.230 nan 0.000 0.634 415 V N 2.640 122.600 119.914 0.076 0.000 3.681 415 V HA 0.174 4.058 4.120 -0.392 0.000 0.298 415 V C 0.711 176.816 176.094 0.019 0.000 1.097 415 V CA 0.524 62.847 62.300 0.038 0.000 1.125 415 V CB 0.770 32.610 31.823 0.029 0.000 1.140 415 V HN 0.625 nan 8.190 nan 0.000 0.476 416 D N 0.405 120.804 120.400 -0.001 0.000 2.329 416 D HA 0.199 4.604 4.640 -0.392 0.000 0.246 416 D C 0.664 176.945 176.300 -0.031 0.000 1.111 416 D CA 0.324 54.315 54.000 -0.015 0.000 0.941 416 D CB 1.784 42.571 40.800 -0.022 0.000 1.169 416 D HN 0.333 nan 8.370 nan 0.000 0.441 417 V N 2.443 122.314 119.914 -0.071 0.000 2.222 417 V HA -0.099 3.786 4.120 -0.392 0.000 0.240 417 V C 1.113 177.145 176.094 -0.103 0.000 1.040 417 V CA 2.064 64.281 62.300 -0.138 0.000 0.988 417 V CB -0.585 31.043 31.823 -0.324 0.000 0.633 417 V HN 0.752 nan 8.190 nan 0.000 0.452 418 A N 0.000 122.757 122.820 -0.105 0.000 2.254 418 A HA 0.000 4.085 4.320 -0.392 0.000 0.244 418 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 418 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 418 A HN 0.000 nan 8.150 nan 0.000 0.486