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 3gwb_1_B DATA FIRST_RESID 12 DATA SEQUENCE LNVQTWSTAE GAKVLFVEAR ELPXFDLRLI FAAGSSQDGN APGVALLTNA DATA SEQUENCE XLNEGVAGKD VGAIAQGFEG LGADFGNGAY KDXAVASLRS LSAVDKREPA DATA SEQUENCE LKLFAEVVGK PTFPADSLAR IKNQXLAGFE YQKQNPGKLA SLELXKRLYG DATA SEQUENCE THPYAHASDG DAKSIPPITL AQLKAFHAKA YAAGNVVIAL VGDLSRSDAE DATA SEQUENCE AIAAQVSAAL PKGPALAKIE QPAEPKASIG HIEFPSSQTS LXLAQLGIDR DATA SEQUENCE DDPDYAAVSL GNQILGGGGF GTRLXSEVRE KRGLTYGVYS GFTPXQARGP DATA SEQUENCE FXINLQTRAE XSEGTLKLVQ DVFAEYLKNG PTQKELDDAK RELAGSXXXX DATA SEQUENCE XASNADIVGQ LGAXGFYNLP LSYLEDFXRQ SQELTVEQVK AAXNKHLNVD DATA SEQUENCE KXVIVSAGPT VAQKPLE 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.855 176.870 -0.025 0.000 1.165 12 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 12 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 13 N N 0.139 118.812 118.700 -0.045 0.000 2.767 13 N HA 0.474 5.209 4.740 -0.007 0.000 0.238 13 N C -1.172 174.303 175.510 -0.057 0.000 1.083 13 N CA -0.296 52.733 53.050 -0.036 0.000 0.964 13 N CB 0.704 39.173 38.487 -0.030 0.000 1.252 13 N HN 0.577 nan 8.380 nan 0.000 0.512 14 V N 3.244 123.141 119.914 -0.028 0.000 2.439 14 V HA 0.104 4.220 4.120 -0.007 0.000 0.271 14 V C 0.504 176.620 176.094 0.036 0.000 1.040 14 V CA -0.090 62.197 62.300 -0.023 0.000 1.002 14 V CB 0.386 32.209 31.823 0.000 0.000 1.000 14 V HN 0.580 nan 8.190 nan 0.000 0.477 15 Q N 2.615 122.466 119.800 0.085 0.000 2.245 15 Q HA 0.660 4.996 4.340 -0.007 0.000 0.256 15 Q C -0.187 175.957 176.000 0.240 0.000 0.942 15 Q CA -0.338 55.614 55.803 0.248 0.000 0.896 15 Q CB 2.257 31.270 28.738 0.458 0.000 1.272 15 Q HN 0.772 nan 8.270 nan 0.000 0.442 16 T N 1.431 116.152 114.554 0.278 0.000 2.900 16 T HA 0.751 5.096 4.350 -0.007 0.000 0.303 16 T C -2.094 172.807 174.700 0.334 0.000 1.142 16 T CA -0.444 61.713 62.100 0.095 0.000 1.007 16 T CB 0.815 69.686 68.868 0.005 0.000 1.156 16 T HN 0.704 nan 8.240 nan 0.000 0.490 17 W N 1.367 122.684 121.300 0.029 0.000 2.791 17 W HA 0.695 5.351 4.660 -0.008 0.000 0.419 17 W C -1.472 175.050 176.519 0.005 0.000 1.082 17 W CA -0.612 56.742 57.345 0.015 0.000 1.154 17 W CB -0.029 29.440 29.460 0.015 0.000 1.472 17 W HN 0.757 nan 8.180 nan 0.000 0.584 18 S N 0.067 115.927 115.700 0.267 0.000 2.568 18 S HA 0.815 5.280 4.470 -0.007 0.000 0.293 18 S C -0.272 174.471 174.600 0.238 0.000 1.089 18 S CA -0.088 58.184 58.200 0.120 0.000 0.945 18 S CB 1.551 64.789 63.200 0.064 0.000 1.077 18 S HN 1.059 nan 8.310 nan 0.000 0.485 19 T N -1.197 113.441 114.554 0.141 0.000 2.862 19 T HA 0.675 5.020 4.350 -0.007 0.000 0.276 19 T C 1.534 176.288 174.700 0.089 0.000 0.974 19 T CA -0.350 61.837 62.100 0.146 0.000 0.966 19 T CB 0.595 69.528 68.868 0.108 0.000 1.072 19 T HN 1.089 nan 8.240 nan 0.000 0.538 20 A N 0.174 123.038 122.820 0.073 0.000 1.972 20 A HA -0.022 4.294 4.320 -0.007 0.000 0.219 20 A C 1.972 179.579 177.584 0.039 0.000 1.169 20 A CA 1.423 53.489 52.037 0.049 0.000 0.635 20 A CB -0.976 18.047 19.000 0.039 0.000 0.810 20 A HN 0.877 nan 8.150 nan 0.000 0.446 21 E N -1.437 118.788 120.200 0.041 0.000 2.481 21 E HA 0.300 4.646 4.350 -0.007 0.000 0.195 21 E C 1.180 177.794 176.600 0.022 0.000 1.047 21 E CA 0.759 57.178 56.400 0.032 0.000 0.867 21 E CB -0.079 29.645 29.700 0.038 0.000 0.858 21 E HN 0.764 nan 8.360 nan 0.000 0.513 22 G N -0.398 108.415 108.800 0.022 0.000 2.163 22 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.213 22 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.213 22 G C 0.363 175.254 174.900 -0.014 0.000 0.991 22 G CA -0.177 44.926 45.100 0.005 0.000 0.653 22 G HN 0.503 nan 8.290 nan 0.000 0.518 23 A N -0.208 122.605 122.820 -0.013 0.000 2.388 23 A HA 0.710 5.026 4.320 -0.007 0.000 0.257 23 A C 0.404 177.935 177.584 -0.088 0.000 1.095 23 A CA 0.264 52.270 52.037 -0.053 0.000 0.791 23 A CB 0.529 19.502 19.000 -0.046 0.000 1.029 23 A HN 0.328 nan 8.150 nan 0.000 0.489 24 K N 1.100 121.423 120.400 -0.128 0.000 2.258 24 K HA 0.503 4.819 4.320 -0.007 0.000 0.284 24 K C -0.968 175.479 176.600 -0.256 0.000 1.051 24 K CA 0.163 56.351 56.287 -0.165 0.000 0.923 24 K CB 1.053 33.466 32.500 -0.145 0.000 1.046 24 K HN 0.390 nan 8.250 nan 0.000 0.474 25 V N 5.487 125.152 119.914 -0.415 0.000 2.495 25 V HA 0.523 4.639 4.120 -0.007 0.000 0.298 25 V C -0.871 174.837 176.094 -0.644 0.000 1.031 25 V CA -1.004 60.904 62.300 -0.653 0.000 0.871 25 V CB 1.441 32.514 31.823 -1.250 0.000 0.988 25 V HN 0.497 nan 8.190 nan 0.000 0.432 26 L N 5.328 126.295 121.223 -0.426 0.000 2.386 26 L HA 0.708 5.044 4.340 -0.007 0.000 0.271 26 L C -0.937 175.875 176.870 -0.097 0.000 0.993 26 L CA -0.140 54.557 54.840 -0.238 0.000 0.819 26 L CB 1.916 43.900 42.059 -0.125 0.000 1.294 26 L HN 0.637 nan 8.230 nan 0.000 0.414 27 F N 3.315 123.165 119.950 -0.168 0.000 2.591 27 F HA 0.840 5.363 4.527 -0.007 0.000 0.309 27 F C -1.629 174.195 175.800 0.041 0.000 1.098 27 F CA -0.934 57.045 58.000 -0.035 0.000 0.937 27 F CB 1.795 40.843 39.000 0.081 0.000 1.250 27 F HN 0.097 nan 8.300 nan 0.000 0.447 28 V N 4.883 124.361 119.914 -0.727 0.000 2.525 28 V HA 0.303 4.418 4.120 -0.007 0.000 0.299 28 V C -0.644 174.884 176.094 -0.944 0.000 1.034 28 V CA -0.849 61.005 62.300 -0.744 0.000 0.863 28 V CB 1.631 33.293 31.823 -0.268 0.000 0.999 28 V HN 0.803 nan 8.190 nan 0.000 0.423 29 E N 3.665 123.312 120.200 -0.921 0.000 2.259 29 E HA 0.635 4.980 4.350 -0.007 0.000 0.281 29 E C -0.346 176.181 176.600 -0.123 0.000 1.037 29 E CA -0.294 55.890 56.400 -0.360 0.000 0.854 29 E CB 1.143 30.766 29.700 -0.129 0.000 1.051 29 E HN 0.861 nan 8.360 nan 0.000 0.409 30 A N 5.573 128.392 122.820 -0.002 0.000 2.499 30 A HA 0.312 4.628 4.320 -0.007 0.000 0.280 30 A C -0.120 177.499 177.584 0.058 0.000 1.135 30 A CA -0.763 51.285 52.037 0.017 0.000 0.744 30 A CB 1.026 20.036 19.000 0.017 0.000 1.213 30 A HN 0.662 nan 8.150 nan 0.000 0.434 31 R N 1.379 121.908 120.500 0.048 0.000 2.334 31 R HA 0.067 4.403 4.340 -0.007 0.000 0.216 31 R C 0.323 176.650 176.300 0.045 0.000 0.905 31 R CA 0.320 56.453 56.100 0.056 0.000 1.064 31 R CB 0.127 30.456 30.300 0.049 0.000 1.046 31 R HN 0.795 nan 8.270 nan 0.000 0.508 32 E N 0.661 120.883 120.200 0.037 0.000 2.118 32 E HA -0.042 4.304 4.350 -0.007 0.000 0.195 32 E C 0.340 176.959 176.600 0.032 0.000 0.992 32 E CA 0.970 57.388 56.400 0.029 0.000 0.804 32 E CB 0.094 29.807 29.700 0.022 0.000 0.741 32 E HN 0.171 nan 8.360 nan 0.000 0.458 33 L N 1.155 122.402 121.223 0.041 0.000 2.362 33 L HA 0.430 4.766 4.340 -0.007 0.000 0.271 33 L C -2.190 174.715 176.870 0.058 0.000 1.002 33 L CA -2.417 52.447 54.840 0.040 0.000 0.818 33 L CB 1.968 44.045 42.059 0.030 0.000 1.298 33 L HN -0.044 nan 8.230 nan 0.000 0.420 37 D N 2.412 122.937 120.400 0.208 0.000 2.375 37 D HA 0.527 5.162 4.640 -0.007 0.000 0.247 37 D C -1.640 174.770 176.300 0.182 0.000 1.061 37 D CA -0.265 53.766 54.000 0.052 0.000 0.834 37 D CB 2.756 43.561 40.800 0.009 0.000 1.247 37 D HN 0.680 nan 8.370 nan 0.000 0.489 38 L N 2.746 124.011 121.223 0.070 0.000 2.325 38 L HA 0.487 4.822 4.340 -0.007 0.000 0.281 38 L C -0.947 175.902 176.870 -0.035 0.000 1.004 38 L CA -0.422 54.457 54.840 0.064 0.000 0.823 38 L CB 1.434 43.537 42.059 0.073 0.000 1.236 38 L HN 0.291 nan 8.230 nan 0.000 0.415 39 R N 5.280 125.787 120.500 0.013 0.000 2.513 39 R HA 0.691 5.027 4.340 -0.007 0.000 0.301 39 R C -1.818 174.494 176.300 0.021 0.000 0.968 39 R CA -0.634 55.474 56.100 0.013 0.000 0.872 39 R CB 1.230 31.518 30.300 -0.020 0.000 1.177 39 R HN 0.760 nan 8.270 nan 0.000 0.444 40 L N 5.897 127.164 121.223 0.073 0.000 2.313 40 L HA 0.518 4.854 4.340 -0.007 0.000 0.283 40 L C -0.795 175.952 176.870 -0.206 0.000 1.013 40 L CA -1.089 53.693 54.840 -0.097 0.000 0.816 40 L CB 1.630 43.688 42.059 -0.002 0.000 1.236 40 L HN 0.510 nan 8.230 nan 0.000 0.419 41 I N 3.370 123.723 120.570 -0.362 0.000 2.355 41 I HA 0.416 4.582 4.170 -0.007 0.000 0.288 41 I C -0.386 175.484 176.117 -0.411 0.000 0.999 41 I CA 0.037 61.158 61.300 -0.298 0.000 1.163 41 I CB 1.043 38.885 38.000 -0.264 0.000 1.316 41 I HN 0.216 nan 8.210 nan 0.000 0.454 42 F N 3.575 123.436 119.950 -0.148 0.000 2.458 42 F HA 0.674 5.197 4.527 -0.007 0.000 0.330 42 F C 0.774 176.536 175.800 -0.064 0.000 1.082 42 F CA -0.993 56.908 58.000 -0.165 0.000 0.995 42 F CB 1.604 40.326 39.000 -0.464 0.000 1.170 42 F HN 0.468 nan 8.300 nan 0.000 0.478 43 A N 2.045 125.024 122.820 0.264 0.000 3.091 43 A HA 0.575 4.891 4.320 -0.007 0.000 0.264 43 A C 0.412 178.074 177.584 0.130 0.000 1.673 43 A CA 0.199 52.425 52.037 0.315 0.000 1.362 43 A CB -1.136 17.998 19.000 0.224 0.000 1.137 43 A HN 0.817 nan 8.150 nan 0.000 0.617 44 A N 0.877 123.752 122.820 0.090 0.000 2.674 44 A HA 0.593 4.909 4.320 -0.007 0.000 0.286 44 A C 0.838 178.558 177.584 0.226 0.000 0.980 44 A CA 0.287 52.385 52.037 0.102 0.000 1.028 44 A CB -0.347 18.520 19.000 -0.222 0.000 1.199 44 A HN 0.941 nan 8.150 nan 0.000 0.499 45 G N -0.403 108.510 108.800 0.188 0.000 2.563 45 G HA2 0.376 4.332 3.960 -0.007 0.000 0.283 45 G HA3 0.376 4.332 3.960 -0.007 0.000 0.283 45 G C 1.204 176.205 174.900 0.168 0.000 1.309 45 G CA 0.451 45.638 45.100 0.145 0.000 1.022 45 G HN 0.801 nan 8.290 nan 0.000 0.501 46 S N -1.063 114.695 115.700 0.097 0.000 2.469 46 S HA -0.174 4.292 4.470 -0.007 0.000 0.238 46 S C 2.267 176.992 174.600 0.207 0.000 0.998 46 S CA 1.532 59.798 58.200 0.110 0.000 0.957 46 S CB -0.505 62.687 63.200 -0.013 0.000 0.764 46 S HN 0.899 nan 8.310 nan 0.000 0.514 47 S N 1.075 116.898 115.700 0.204 0.000 2.469 47 S HA -0.037 4.429 4.470 -0.007 0.000 0.238 47 S C 1.601 176.324 174.600 0.205 0.000 0.998 47 S CA 0.504 58.853 58.200 0.248 0.000 0.957 47 S CB -0.407 62.994 63.200 0.335 0.000 0.764 47 S HN 0.488 nan 8.310 nan 0.000 0.514 48 Q N 0.672 120.613 119.800 0.235 0.000 2.319 48 Q HA 0.182 4.518 4.340 -0.007 0.000 0.202 48 Q C 0.535 176.687 176.000 0.253 0.000 0.896 48 Q CA 0.171 56.129 55.803 0.259 0.000 0.942 48 Q CB -0.131 28.824 28.738 0.362 0.000 1.083 48 Q HN 0.498 nan 8.270 nan 0.000 0.510 49 D N 0.781 121.272 120.400 0.151 0.000 2.182 49 D HA -0.101 4.534 4.640 -0.007 0.000 0.201 49 D C 1.331 177.614 176.300 -0.028 0.000 0.986 49 D CA 1.327 55.329 54.000 0.003 0.000 0.847 49 D CB 0.034 40.854 40.800 0.033 0.000 0.942 49 D HN 0.381 nan 8.370 nan 0.000 0.467 50 G N 1.317 110.112 108.800 -0.009 0.000 2.583 50 G HA2 -0.400 3.555 3.960 -0.007 0.000 0.292 50 G HA3 -0.400 3.555 3.960 -0.007 0.000 0.292 50 G C 0.640 175.483 174.900 -0.095 0.000 1.203 50 G CA 0.601 45.683 45.100 -0.031 0.000 0.987 50 G HN 0.408 nan 8.290 nan 0.000 0.554 51 N N 1.851 120.511 118.700 -0.067 0.000 2.461 51 N HA 0.385 5.121 4.740 -0.007 0.000 0.188 51 N C 0.732 176.186 175.510 -0.093 0.000 1.134 51 N CA 1.247 54.248 53.050 -0.080 0.000 0.878 51 N CB 0.312 38.770 38.487 -0.049 0.000 0.972 51 N HN 1.476 nan 8.380 nan 0.000 0.456 52 A N 1.176 123.932 122.820 -0.107 0.000 3.064 52 A HA 0.459 4.775 4.320 -0.007 0.000 0.339 52 A C -2.663 174.842 177.584 -0.131 0.000 1.078 52 A CA -1.413 50.559 52.037 -0.109 0.000 0.869 52 A CB 0.437 19.377 19.000 -0.100 0.000 1.067 52 A HN -0.033 nan 8.150 nan 0.000 0.480 53 P HA 0.221 nan 4.420 nan 0.000 0.260 53 P C 1.215 178.505 177.300 -0.016 0.000 1.185 53 P CA 2.279 65.318 63.100 -0.101 0.000 0.763 53 P CB 0.690 32.323 31.700 -0.112 0.000 0.776 54 G N 2.070 110.882 108.800 0.020 0.000 2.232 54 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.226 54 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.226 54 G C 1.016 175.859 174.900 -0.094 0.000 0.996 54 G CA 0.114 45.218 45.100 0.007 0.000 0.626 54 G HN 0.502 nan 8.290 nan 0.000 0.509 55 V N 1.316 121.113 119.914 -0.195 0.000 2.490 55 V HA 0.135 4.251 4.120 -0.007 0.000 0.250 55 V C 2.976 178.765 176.094 -0.508 0.000 1.061 55 V CA 3.154 65.250 62.300 -0.340 0.000 1.064 55 V CB -0.551 31.015 31.823 -0.428 0.000 0.670 55 V HN 1.236 nan 8.190 nan 0.000 0.461 56 A N -0.448 122.040 122.820 -0.555 0.000 1.898 56 A HA -0.148 4.168 4.320 -0.007 0.000 0.216 56 A C 2.201 179.754 177.584 -0.051 0.000 1.181 56 A CA 2.033 53.845 52.037 -0.375 0.000 0.620 56 A CB -0.631 18.300 19.000 -0.114 0.000 0.819 56 A HN 0.605 nan 8.150 nan 0.000 0.442 57 L N -1.150 120.034 121.223 -0.064 0.000 2.056 57 L HA -0.107 4.228 4.340 -0.007 0.000 0.207 57 L C 2.356 179.216 176.870 -0.016 0.000 1.078 57 L CA 1.313 56.133 54.840 -0.034 0.000 0.749 57 L CB -0.201 41.835 42.059 -0.039 0.000 0.901 57 L HN 0.361 nan 8.230 nan 0.000 0.433 58 L N -0.413 120.784 121.223 -0.043 0.000 2.017 58 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 58 L C 2.438 179.307 176.870 -0.002 0.000 1.073 58 L CA 2.380 57.199 54.840 -0.035 0.000 0.745 58 L CB -0.984 41.032 42.059 -0.072 0.000 0.894 58 L HN 0.274 nan 8.230 nan 0.000 0.432 59 T N -0.435 114.120 114.554 0.001 0.000 2.720 59 T HA -0.207 4.139 4.350 -0.007 0.000 0.268 59 T C 1.831 176.628 174.700 0.162 0.000 1.037 59 T CA 1.616 63.776 62.100 0.100 0.000 1.144 59 T CB -0.434 68.597 68.868 0.271 0.000 0.864 59 T HN 0.454 nan 8.240 nan 0.000 0.444 60 N N 1.283 120.088 118.700 0.176 0.000 2.120 60 N HA -0.039 4.696 4.740 -0.007 0.000 0.188 60 N C 0.978 176.564 175.510 0.126 0.000 1.024 60 N CA 0.767 53.925 53.050 0.179 0.000 0.852 60 N CB -0.098 38.495 38.487 0.178 0.000 1.003 60 N HN 0.399 nan 8.380 nan 0.000 0.424 64 N N 0.168 118.779 118.700 -0.148 0.000 2.322 64 N HA -0.008 4.728 4.740 -0.007 0.000 0.216 64 N C 0.710 176.141 175.510 -0.132 0.000 1.144 64 N CA 0.308 53.219 53.050 -0.231 0.000 0.830 64 N CB 0.156 38.423 38.487 -0.367 0.000 1.034 64 N HN 0.342 nan 8.380 nan 0.000 0.484 65 E N 0.009 120.144 120.200 -0.109 0.000 2.442 65 E HA 0.189 4.535 4.350 -0.007 0.000 0.195 65 E C 0.285 176.824 176.600 -0.102 0.000 1.030 65 E CA 0.278 56.636 56.400 -0.071 0.000 0.869 65 E CB 0.498 30.184 29.700 -0.023 0.000 0.857 65 E HN 0.554 nan 8.360 nan 0.000 0.505 66 G N 0.189 108.890 108.800 -0.166 0.000 2.443 66 G HA2 0.378 4.334 3.960 -0.007 0.000 0.303 66 G HA3 0.378 4.334 3.960 -0.007 0.000 0.303 66 G C -0.980 173.783 174.900 -0.227 0.000 1.613 66 G CA -0.204 44.795 45.100 -0.169 0.000 0.879 66 G HN 0.060 nan 8.290 nan 0.000 0.632 67 V N -1.236 118.564 119.914 -0.190 0.000 3.182 67 V HA 0.965 5.080 4.120 -0.007 0.000 0.308 67 V C 0.691 176.700 176.094 -0.142 0.000 1.240 67 V CA -0.740 61.444 62.300 -0.193 0.000 1.063 67 V CB 1.247 32.956 31.823 -0.191 0.000 1.076 67 V HN 2.552 nan 8.190 nan 0.000 0.446 68 A N 0.745 123.491 122.820 -0.124 0.000 2.561 68 A HA 0.477 4.793 4.320 -0.007 0.000 0.251 68 A C 1.640 179.173 177.584 -0.085 0.000 1.062 68 A CA 1.028 53.010 52.037 -0.091 0.000 0.761 68 A CB -1.157 17.797 19.000 -0.076 0.000 0.986 68 A HN 2.917 nan 8.150 nan 0.000 0.510 69 G N 2.083 110.839 108.800 -0.073 0.000 2.184 69 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.264 69 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.264 69 G C 0.131 174.986 174.900 -0.076 0.000 0.975 69 G CA 0.954 46.014 45.100 -0.067 0.000 0.642 69 G HN 0.917 nan 8.290 nan 0.000 0.536 70 K N 1.212 121.557 120.400 -0.092 0.000 2.507 70 K HA 0.395 4.711 4.320 -0.007 0.000 0.251 70 K C -0.647 175.894 176.600 -0.097 0.000 0.943 70 K CA -0.707 55.520 56.287 -0.099 0.000 0.794 70 K CB 1.945 34.367 32.500 -0.129 0.000 1.188 70 K HN 0.309 nan 8.250 nan 0.000 0.428 71 D N 1.450 121.804 120.400 -0.078 0.000 2.478 71 D HA -0.011 4.625 4.640 -0.007 0.000 0.269 71 D C 1.162 177.420 176.300 -0.070 0.000 1.232 71 D CA -0.634 53.326 54.000 -0.067 0.000 1.059 71 D CB 0.854 41.625 40.800 -0.048 0.000 1.104 71 D HN 0.167 nan 8.370 nan 0.000 0.566 72 V N 0.549 120.431 119.914 -0.054 0.000 2.332 72 V HA -0.165 3.951 4.120 -0.007 0.000 0.248 72 V C 2.148 178.223 176.094 -0.032 0.000 1.055 72 V CA 2.900 65.174 62.300 -0.044 0.000 1.038 72 V CB -0.921 30.889 31.823 -0.023 0.000 0.651 72 V HN 0.744 nan 8.190 nan 0.000 0.450 73 G N -1.038 107.745 108.800 -0.027 0.000 2.402 73 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.216 73 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.216 73 G C 1.772 176.653 174.900 -0.032 0.000 1.162 73 G CA 0.911 45.999 45.100 -0.019 0.000 0.777 73 G HN 0.783 nan 8.290 nan 0.000 0.539 74 A N 0.533 123.321 122.820 -0.052 0.000 1.972 74 A HA 0.085 4.400 4.320 -0.007 0.000 0.219 74 A C 2.374 179.891 177.584 -0.112 0.000 1.169 74 A CA 1.127 53.120 52.037 -0.073 0.000 0.635 74 A CB -0.290 18.663 19.000 -0.078 0.000 0.810 74 A HN 0.399 nan 8.150 nan 0.000 0.446 75 I N -0.508 119.988 120.570 -0.124 0.000 2.233 75 I HA -0.224 3.941 4.170 -0.007 0.000 0.243 75 I C 2.979 179.020 176.117 -0.127 0.000 1.093 75 I CA 0.980 62.160 61.300 -0.200 0.000 1.380 75 I CB -0.372 37.523 38.000 -0.174 0.000 1.067 75 I HN 0.342 nan 8.210 nan 0.000 0.413 76 A N -0.011 122.815 122.820 0.009 0.000 1.902 76 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 76 A C 2.333 179.968 177.584 0.085 0.000 1.181 76 A CA 1.608 53.718 52.037 0.121 0.000 0.623 76 A CB -0.661 18.393 19.000 0.091 0.000 0.818 76 A HN 0.468 nan 8.150 nan 0.000 0.443 77 Q N -0.327 119.479 119.800 0.010 0.000 2.119 77 Q HA -0.122 4.214 4.340 -0.007 0.000 0.201 77 Q C 2.086 178.070 176.000 -0.027 0.000 0.972 77 Q CA 1.628 57.430 55.803 -0.000 0.000 0.847 77 Q CB -0.501 28.226 28.738 -0.019 0.000 0.903 77 Q HN 0.595 nan 8.270 nan 0.000 0.433 78 G N 0.159 108.892 108.800 -0.111 0.000 2.459 78 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.217 78 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.217 78 G C 1.108 175.923 174.900 -0.141 0.000 1.183 78 G CA 0.735 45.720 45.100 -0.193 0.000 0.776 78 G HN 0.308 nan 8.290 nan 0.000 0.552 79 F N 1.129 121.085 119.950 0.010 0.000 2.102 79 F HA 0.054 4.577 4.527 -0.006 0.000 0.298 79 F C 2.749 178.561 175.800 0.020 0.000 1.105 79 F CA 1.386 59.404 58.000 0.030 0.000 1.239 79 F CB -0.671 38.367 39.000 0.065 0.000 0.991 79 F HN 0.200 nan 8.300 nan 0.000 0.474 80 E N -0.182 120.145 120.200 0.211 0.000 2.070 80 E HA -0.199 4.146 4.350 -0.007 0.000 0.197 80 E C 2.564 179.208 176.600 0.073 0.000 1.004 80 E CA 1.145 57.615 56.400 0.117 0.000 0.805 80 E CB -0.753 28.998 29.700 0.085 0.000 0.744 80 E HN 0.458 nan 8.360 nan 0.000 0.451 81 G N 0.632 109.463 108.800 0.050 0.000 2.470 81 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.220 81 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.220 81 G C 1.373 176.293 174.900 0.033 0.000 1.121 81 G CA 0.383 45.500 45.100 0.028 0.000 0.766 81 G HN 0.118 nan 8.290 nan 0.000 0.553 82 L N -0.077 121.179 121.223 0.054 0.000 2.607 82 L HA 0.292 4.628 4.340 -0.007 0.000 0.228 82 L C 1.927 178.830 176.870 0.055 0.000 1.123 82 L CA 0.362 55.236 54.840 0.058 0.000 0.890 82 L CB 0.185 42.291 42.059 0.079 0.000 1.103 82 L HN 0.319 nan 8.230 nan 0.000 0.468 83 G N 0.447 109.279 108.800 0.054 0.000 2.136 83 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.242 83 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.242 83 G C 0.253 175.162 174.900 0.015 0.000 0.989 83 G CA 0.147 45.265 45.100 0.029 0.000 0.682 83 G HN 0.490 nan 8.290 nan 0.000 0.522 84 A N -0.411 122.445 122.820 0.061 0.000 2.294 84 A HA 0.729 5.045 4.320 -0.007 0.000 0.330 84 A C -0.344 177.245 177.584 0.009 0.000 1.133 84 A CA -0.416 51.635 52.037 0.023 0.000 0.836 84 A CB 0.986 20.059 19.000 0.121 0.000 1.190 84 A HN 0.204 nan 8.150 nan 0.000 0.492 85 D N 0.758 121.093 120.400 -0.107 0.000 2.593 85 D HA 0.400 5.036 4.640 -0.007 0.000 0.251 85 D C -1.534 174.636 176.300 -0.216 0.000 1.140 85 D CA 0.176 54.109 54.000 -0.111 0.000 0.855 85 D CB 1.826 42.566 40.800 -0.100 0.000 1.267 85 D HN 0.374 nan 8.370 nan 0.000 0.532 86 F N 1.478 121.194 119.950 -0.391 0.000 2.422 86 F HA 0.616 5.140 4.527 -0.005 0.000 0.333 86 F C 0.081 175.786 175.800 -0.159 0.000 1.095 86 F CA -0.209 57.537 58.000 -0.423 0.000 1.038 86 F CB 1.683 40.279 39.000 -0.674 0.000 1.156 86 F HN 0.310 nan 8.300 nan 0.000 0.483 87 G N 3.462 111.616 108.800 -1.078 0.000 2.659 87 G HA2 0.509 4.464 3.960 -0.007 0.000 0.296 87 G HA3 0.509 4.464 3.960 -0.007 0.000 0.296 87 G C -2.150 172.252 174.900 -0.829 0.000 1.369 87 G CA -1.036 43.646 45.100 -0.697 0.000 0.937 87 G HN 1.025 nan 8.290 nan 0.000 0.485 88 N N -1.367 117.105 118.700 -0.380 0.000 2.934 88 N HA 0.827 5.562 4.740 -0.007 0.000 0.253 88 N C -0.427 175.041 175.510 -0.070 0.000 1.466 88 N CA -0.276 52.670 53.050 -0.173 0.000 0.858 88 N CB 1.848 40.324 38.487 -0.018 0.000 1.459 88 N HN 1.328 nan 8.380 nan 0.000 0.532 89 G N -1.606 107.153 108.800 -0.069 0.000 2.404 89 G HA2 0.702 4.658 3.960 -0.007 0.000 0.298 89 G HA3 0.702 4.658 3.960 -0.007 0.000 0.298 89 G C -2.029 172.583 174.900 -0.479 0.000 1.577 89 G CA -0.268 44.681 45.100 -0.252 0.000 0.847 89 G HN 0.927 nan 8.290 nan 0.000 0.598 90 A N 0.377 122.730 122.820 -0.777 0.000 2.414 90 A HA 0.987 5.302 4.320 -0.007 0.000 0.306 90 A C -1.255 175.756 177.584 -0.954 0.000 1.054 90 A CA -0.666 50.992 52.037 -0.631 0.000 0.724 90 A CB 1.306 20.181 19.000 -0.209 0.000 1.267 90 A HN 1.024 nan 8.150 nan 0.000 0.418 91 Y N 0.140 120.429 120.300 -0.019 0.000 3.175 91 Y HA 0.463 5.009 4.550 -0.006 0.000 0.294 91 Y C 1.423 177.285 175.900 -0.063 0.000 1.750 91 Y CA -0.887 57.179 58.100 -0.055 0.000 1.054 91 Y CB 0.790 39.202 38.460 -0.081 0.000 1.465 91 Y HN 0.612 nan 8.280 nan 0.000 0.535 92 K N -0.112 120.330 120.400 0.070 0.000 2.044 92 K HA -0.014 4.302 4.320 -0.007 0.000 0.204 92 K C -0.304 176.326 176.600 0.051 0.000 1.049 92 K CA 1.177 57.435 56.287 -0.048 0.000 0.945 92 K CB -0.106 32.215 32.500 -0.297 0.000 0.724 92 K HN 0.476 nan 8.250 nan 0.000 0.440 96 V N 0.194 120.207 119.914 0.165 0.000 2.914 96 V HA 0.944 5.060 4.120 -0.007 0.000 0.314 96 V C 0.238 176.466 176.094 0.223 0.000 1.084 96 V CA -0.017 62.401 62.300 0.196 0.000 0.963 96 V CB 1.998 33.898 31.823 0.128 0.000 1.025 96 V HN 2.064 nan 8.190 nan 0.000 0.432 97 A N 2.349 125.335 122.820 0.276 0.000 2.408 97 A HA 0.900 5.216 4.320 -0.007 0.000 0.295 97 A C -0.466 177.289 177.584 0.285 0.000 1.040 97 A CA -0.242 51.956 52.037 0.267 0.000 0.707 97 A CB 1.803 21.100 19.000 0.496 0.000 1.235 97 A HN 1.213 nan 8.150 nan 0.000 0.418 98 S N 1.260 116.969 115.700 0.015 0.000 2.569 98 S HA 0.853 5.319 4.470 -0.007 0.000 0.280 98 S C -1.261 173.134 174.600 -0.342 0.000 1.111 98 S CA -0.696 57.447 58.200 -0.096 0.000 0.887 98 S CB 1.661 64.772 63.200 -0.148 0.000 1.095 98 S HN 1.699 nan 8.310 nan 0.000 0.476 99 L N 1.273 122.176 121.223 -0.534 0.000 2.436 99 L HA 0.696 5.032 4.340 -0.007 0.000 0.268 99 L C -0.692 175.913 176.870 -0.440 0.000 0.974 99 L CA -0.472 54.004 54.840 -0.607 0.000 0.826 99 L CB 2.046 43.482 42.059 -1.037 0.000 1.291 99 L HN 0.973 nan 8.230 nan 0.000 0.406 100 R N 3.166 123.436 120.500 -0.383 0.000 2.534 100 R HA 0.837 5.173 4.340 -0.007 0.000 0.301 100 R C -1.382 174.662 176.300 -0.426 0.000 0.961 100 R CA -0.121 55.753 56.100 -0.376 0.000 0.871 100 R CB 1.728 31.887 30.300 -0.235 0.000 1.170 100 R HN 0.820 nan 8.270 nan 0.000 0.446 101 S N 3.931 119.248 115.700 -0.639 0.000 2.625 101 S HA 0.423 4.889 4.470 -0.007 0.000 0.271 101 S C -0.980 173.371 174.600 -0.415 0.000 1.161 101 S CA -0.832 57.068 58.200 -0.499 0.000 0.820 101 S CB 1.135 64.028 63.200 -0.512 0.000 1.137 101 S HN 0.503 nan 8.310 nan 0.000 0.470 102 L N 2.875 124.001 121.223 -0.162 0.000 2.461 102 L HA 0.262 4.597 4.340 -0.007 0.000 0.272 102 L C 1.799 178.717 176.870 0.080 0.000 1.197 102 L CA 0.080 54.900 54.840 -0.033 0.000 0.836 102 L CB 1.023 43.088 42.059 0.010 0.000 1.105 102 L HN 0.976 nan 8.230 nan 0.000 0.477 103 S N 0.854 116.661 115.700 0.178 0.000 2.470 103 S HA 0.061 4.526 4.470 -0.007 0.000 0.225 103 S C 0.975 175.689 174.600 0.190 0.000 1.006 103 S CA 0.086 58.471 58.200 0.310 0.000 0.934 103 S CB -0.116 63.235 63.200 0.252 0.000 0.778 103 S HN 0.683 nan 8.310 nan 0.000 0.517 104 A N 2.303 125.197 122.820 0.123 0.000 2.580 104 A HA 0.283 4.599 4.320 -0.007 0.000 0.244 104 A C 1.457 179.097 177.584 0.094 0.000 1.045 104 A CA 0.399 52.488 52.037 0.087 0.000 0.761 104 A CB -0.206 18.832 19.000 0.064 0.000 0.962 104 A HN 0.650 nan 8.150 nan 0.000 0.512 105 V N 2.801 122.758 119.914 0.071 0.000 2.282 105 V HA -0.262 3.853 4.120 -0.007 0.000 0.249 105 V C 2.103 178.235 176.094 0.064 0.000 1.057 105 V CA 2.960 65.298 62.300 0.063 0.000 1.032 105 V CB -0.734 31.113 31.823 0.039 0.000 0.645 105 V HN 1.039 nan 8.190 nan 0.000 0.447 106 D N -1.438 118.993 120.400 0.052 0.000 2.309 106 D HA -0.185 4.450 4.640 -0.007 0.000 0.212 106 D C 1.740 178.072 176.300 0.053 0.000 0.968 106 D CA 0.934 54.961 54.000 0.045 0.000 0.882 106 D CB -0.193 40.628 40.800 0.034 0.000 0.918 106 D HN 0.431 nan 8.370 nan 0.000 0.503 107 K N 0.702 121.143 120.400 0.068 0.000 2.262 107 K HA 0.053 4.369 4.320 -0.007 0.000 0.200 107 K C 2.404 179.066 176.600 0.103 0.000 1.058 107 K CA 0.430 56.760 56.287 0.072 0.000 0.974 107 K CB -0.158 32.379 32.500 0.062 0.000 0.910 107 K HN 0.307 nan 8.250 nan 0.000 0.484 108 R N 1.617 122.204 120.500 0.146 0.000 2.092 108 R HA 0.006 4.341 4.340 -0.007 0.000 0.231 108 R C 1.621 178.033 176.300 0.187 0.000 1.119 108 R CA 1.245 57.479 56.100 0.224 0.000 0.970 108 R CB -0.334 30.195 30.300 0.382 0.000 0.864 108 R HN 0.142 nan 8.270 nan 0.000 0.440 109 E N 1.366 121.643 120.200 0.128 0.000 2.038 109 E HA -0.133 4.212 4.350 -0.007 0.000 0.195 109 E C -0.712 175.949 176.600 0.101 0.000 1.000 109 E CA 1.578 58.039 56.400 0.102 0.000 0.803 109 E CB -0.757 28.983 29.700 0.067 0.000 0.750 109 E HN 0.460 nan 8.360 nan 0.000 0.448 110 P HA -0.090 nan 4.420 nan 0.000 0.221 110 P C 1.071 178.424 177.300 0.089 0.000 1.150 110 P CA 1.380 64.516 63.100 0.060 0.000 0.800 110 P CB 0.109 31.828 31.700 0.031 0.000 0.787 111 A N 0.309 123.214 122.820 0.140 0.000 1.898 111 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 111 A C 2.386 180.169 177.584 0.332 0.000 1.181 111 A CA 1.209 53.387 52.037 0.235 0.000 0.620 111 A CB -1.537 17.595 19.000 0.221 0.000 0.819 111 A HN 0.121 nan 8.150 nan 0.000 0.442 112 L N -0.133 121.259 121.223 0.282 0.000 2.109 112 L HA -0.187 4.149 4.340 -0.007 0.000 0.207 112 L C 2.631 179.684 176.870 0.304 0.000 1.086 112 L CA 1.772 56.813 54.840 0.334 0.000 0.760 112 L CB -0.398 41.823 42.059 0.269 0.000 0.910 112 L HN 0.611 nan 8.230 nan 0.000 0.437 113 K N 0.294 120.807 120.400 0.190 0.000 2.097 113 K HA -0.211 4.105 4.320 -0.007 0.000 0.205 113 K C 2.119 178.784 176.600 0.109 0.000 1.050 113 K CA 1.340 57.703 56.287 0.126 0.000 0.938 113 K CB -0.479 32.062 32.500 0.067 0.000 0.718 113 K HN 0.084 nan 8.250 nan 0.000 0.442 114 L N 0.817 122.098 121.223 0.096 0.000 2.056 114 L HA -0.022 4.314 4.340 -0.007 0.000 0.207 114 L C 2.187 179.161 176.870 0.173 0.000 1.078 114 L CA 1.467 56.298 54.840 -0.014 0.000 0.749 114 L CB -0.748 41.140 42.059 -0.285 0.000 0.901 114 L HN 0.282 nan 8.230 nan 0.000 0.433 115 F N 0.578 120.716 119.950 0.314 0.000 2.126 115 F HA -0.176 4.346 4.527 -0.008 0.000 0.299 115 F C 2.300 178.247 175.800 0.245 0.000 1.096 115 F CA 1.596 59.849 58.000 0.421 0.000 1.255 115 F CB -0.761 38.481 39.000 0.404 0.000 0.997 115 F HN 0.166 nan 8.300 nan 0.000 0.479 116 A N 0.204 123.135 122.820 0.185 0.000 1.908 116 A HA -0.225 4.091 4.320 -0.007 0.000 0.218 116 A C 2.121 179.684 177.584 -0.035 0.000 1.181 116 A CA 1.968 54.034 52.037 0.049 0.000 0.627 116 A CB -0.918 18.157 19.000 0.126 0.000 0.818 116 A HN 0.587 nan 8.150 nan 0.000 0.445 117 E N -0.404 119.780 120.200 -0.026 0.000 2.077 117 E HA -0.117 4.228 4.350 -0.007 0.000 0.193 117 E C 1.981 178.490 176.600 -0.151 0.000 0.989 117 E CA 1.249 57.601 56.400 -0.080 0.000 0.800 117 E CB -0.337 29.312 29.700 -0.084 0.000 0.746 117 E HN 0.396 nan 8.360 nan 0.000 0.452 118 V N 1.509 121.325 119.914 -0.163 0.000 2.343 118 V HA -0.226 3.889 4.120 -0.007 0.000 0.247 118 V C 2.522 178.459 176.094 -0.262 0.000 1.051 118 V CA 1.897 64.054 62.300 -0.238 0.000 1.036 118 V CB -0.409 31.269 31.823 -0.242 0.000 0.654 118 V HN 0.297 nan 8.190 nan 0.000 0.451 119 V N -1.446 118.322 119.914 -0.242 0.000 2.725 119 V HA 0.234 4.349 4.120 -0.007 0.000 0.247 119 V C 2.191 178.280 176.094 -0.009 0.000 1.058 119 V CA 1.787 64.000 62.300 -0.144 0.000 1.080 119 V CB -0.785 30.941 31.823 -0.163 0.000 0.713 119 V HN 0.385 nan 8.190 nan 0.000 0.465 120 G N -0.016 108.770 108.800 -0.023 0.000 2.545 120 G HA2 0.100 4.055 3.960 -0.007 0.000 0.212 120 G HA3 0.100 4.055 3.960 -0.007 0.000 0.212 120 G C 1.076 176.001 174.900 0.042 0.000 1.144 120 G CA 0.028 45.172 45.100 0.073 0.000 0.813 120 G HN 0.542 nan 8.290 nan 0.000 0.531 121 K N 1.379 121.712 120.400 -0.111 0.000 3.271 121 K HA 0.237 4.552 4.320 -0.007 0.000 0.192 121 K C -2.739 173.658 176.600 -0.339 0.000 1.108 121 K CA -1.386 54.797 56.287 -0.173 0.000 0.902 121 K CB 1.939 34.378 32.500 -0.101 0.000 0.889 121 K HN 0.193 nan 8.250 nan 0.000 0.520 122 P HA -0.024 nan 4.420 nan 0.000 0.271 122 P C 0.538 177.355 177.300 -0.804 0.000 1.218 122 P CA 0.214 62.826 63.100 -0.814 0.000 0.780 122 P CB 1.278 32.201 31.700 -1.295 0.000 0.901 123 T N -1.840 112.377 114.554 -0.561 0.000 3.057 123 T HA 0.111 4.456 4.350 -0.007 0.000 0.254 123 T C 0.386 174.993 174.700 -0.156 0.000 1.094 123 T CA -0.200 61.719 62.100 -0.301 0.000 1.088 123 T CB -0.766 67.999 68.868 -0.172 0.000 0.934 123 T HN 0.228 nan 8.240 nan 0.000 0.497 124 F N 1.109 120.982 119.950 -0.128 0.000 2.688 124 F HA -0.063 4.459 4.527 -0.009 0.000 0.276 124 F C -2.463 173.294 175.800 -0.073 0.000 1.034 124 F CA -1.173 56.764 58.000 -0.104 0.000 0.991 124 F CB -2.364 36.574 39.000 -0.103 0.000 1.119 124 F HN 0.188 nan 8.300 nan 0.000 0.837 125 P HA 0.272 nan 4.420 nan 0.000 0.267 125 P C 0.819 178.143 177.300 0.040 0.000 1.205 125 P CA 0.805 63.923 63.100 0.030 0.000 0.765 125 P CB 1.151 32.849 31.700 -0.004 0.000 0.828 126 A N 3.671 126.506 122.820 0.026 0.000 1.892 126 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 126 A C 1.654 179.243 177.584 0.009 0.000 1.188 126 A CA 2.195 54.241 52.037 0.015 0.000 0.631 126 A CB -1.254 17.750 19.000 0.007 0.000 0.822 126 A HN 0.490 nan 8.150 nan 0.000 0.447 127 D N -0.541 119.862 120.400 0.005 0.000 2.144 127 D HA -0.053 4.583 4.640 -0.007 0.000 0.199 127 D C 2.250 178.552 176.300 0.004 0.000 0.984 127 D CA 1.404 55.406 54.000 0.002 0.000 0.834 127 D CB -0.208 40.591 40.800 -0.001 0.000 0.955 127 D HN 0.382 nan 8.370 nan 0.000 0.465 128 S N 0.125 115.831 115.700 0.009 0.000 2.368 128 S HA -0.114 4.352 4.470 -0.007 0.000 0.225 128 S C 1.742 176.351 174.600 0.016 0.000 1.030 128 S CA 0.357 58.564 58.200 0.013 0.000 0.999 128 S CB -0.244 62.968 63.200 0.020 0.000 0.844 128 S HN 0.172 nan 8.310 nan 0.000 0.459 129 L N 1.995 123.229 121.223 0.019 0.000 2.017 129 L HA -0.014 4.321 4.340 -0.007 0.000 0.208 129 L C 2.372 179.240 176.870 -0.004 0.000 1.073 129 L CA 1.971 56.815 54.840 0.006 0.000 0.745 129 L CB -1.137 40.920 42.059 -0.004 0.000 0.894 129 L HN 0.247 nan 8.230 nan 0.000 0.432 130 A N -0.579 122.239 122.820 -0.003 0.000 1.902 130 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 130 A C 2.558 180.139 177.584 -0.006 0.000 1.181 130 A CA 1.865 53.899 52.037 -0.005 0.000 0.623 130 A CB -0.658 18.340 19.000 -0.004 0.000 0.818 130 A HN 0.498 nan 8.150 nan 0.000 0.443 131 R N -0.473 120.025 120.500 -0.003 0.000 2.073 131 R HA -0.102 4.234 4.340 -0.007 0.000 0.234 131 R C 1.866 178.160 176.300 -0.009 0.000 1.134 131 R CA 1.653 57.751 56.100 -0.004 0.000 0.952 131 R CB -0.275 30.025 30.300 0.000 0.000 0.850 131 R HN 0.463 nan 8.270 nan 0.000 0.433 132 I N 1.341 121.906 120.570 -0.008 0.000 2.315 132 I HA -0.226 3.940 4.170 -0.007 0.000 0.248 132 I C 2.027 178.123 176.117 -0.035 0.000 1.117 132 I CA 1.425 62.715 61.300 -0.017 0.000 1.404 132 I CB -0.954 37.042 38.000 -0.007 0.000 1.071 132 I HN 0.186 nan 8.210 nan 0.000 0.419 133 K N 0.611 120.995 120.400 -0.026 0.000 2.057 133 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 133 K C 1.975 178.552 176.600 -0.039 0.000 1.049 133 K CA 1.323 57.594 56.287 -0.027 0.000 0.931 133 K CB -0.281 32.214 32.500 -0.009 0.000 0.714 133 K HN 0.364 nan 8.250 nan 0.000 0.440 134 N N 1.294 119.976 118.700 -0.030 0.000 2.104 134 N HA -0.159 4.576 4.740 -0.007 0.000 0.190 134 N C 0.503 175.978 175.510 -0.058 0.000 1.024 134 N CA 0.942 53.972 53.050 -0.032 0.000 0.853 134 N CB 0.236 38.713 38.487 -0.016 0.000 1.008 134 N HN 0.291 nan 8.380 nan 0.000 0.424 138 A N 0.754 123.438 122.820 -0.227 0.000 1.930 138 A HA 0.032 4.348 4.320 -0.007 0.000 0.217 138 A C 2.122 179.392 177.584 -0.523 0.000 1.175 138 A CA 2.063 53.880 52.037 -0.367 0.000 0.627 138 A CB -0.939 17.952 19.000 -0.182 0.000 0.815 138 A HN 0.432 nan 8.150 nan 0.000 0.443 139 G N -0.875 107.748 108.800 -0.296 0.000 2.440 139 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.218 139 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.218 139 G C 1.272 176.090 174.900 -0.138 0.000 1.154 139 G CA 1.155 46.159 45.100 -0.160 0.000 0.767 139 G HN 0.411 nan 8.290 nan 0.000 0.552 140 F N 1.408 121.315 119.950 -0.071 0.000 2.171 140 F HA 0.037 4.560 4.527 -0.006 0.000 0.300 140 F C 2.675 178.426 175.800 -0.082 0.000 1.090 140 F CA 0.875 58.843 58.000 -0.054 0.000 1.293 140 F CB -0.347 38.622 39.000 -0.051 0.000 1.013 140 F HN 0.097 nan 8.300 nan 0.000 0.486 141 E N -0.614 119.570 120.200 -0.027 0.000 2.072 141 E HA -0.177 4.168 4.350 -0.007 0.000 0.191 141 E C 2.201 178.758 176.600 -0.073 0.000 0.985 141 E CA 1.244 57.572 56.400 -0.121 0.000 0.801 141 E CB -0.725 28.795 29.700 -0.299 0.000 0.750 141 E HN 0.432 nan 8.360 nan 0.000 0.452 142 Y N 1.324 121.660 120.300 0.060 0.000 2.314 142 Y HA -0.041 4.504 4.550 -0.009 0.000 0.293 142 Y C 2.403 178.335 175.900 0.054 0.000 1.129 142 Y CA 0.621 58.750 58.100 0.048 0.000 1.201 142 Y CB -0.581 37.891 38.460 0.019 0.000 0.999 142 Y HN 0.096 nan 8.280 nan 0.000 0.541 143 Q N 0.729 120.641 119.800 0.187 0.000 2.170 143 Q HA -0.191 4.145 4.340 -0.007 0.000 0.203 143 Q C 1.785 177.839 176.000 0.091 0.000 0.976 143 Q CA 1.624 57.504 55.803 0.127 0.000 0.858 143 Q CB -0.209 28.614 28.738 0.143 0.000 0.907 143 Q HN 0.589 nan 8.270 nan 0.000 0.433 144 K N -0.079 120.390 120.400 0.115 0.000 2.589 144 K HA -0.108 4.208 4.320 -0.007 0.000 0.192 144 K C 0.731 177.461 176.600 0.216 0.000 1.029 144 K CA 0.763 57.123 56.287 0.122 0.000 1.031 144 K CB 0.216 32.785 32.500 0.115 0.000 0.821 144 K HN 0.198 nan 8.250 nan 0.000 0.502 145 Q N 0.569 120.485 119.800 0.194 0.000 2.159 145 Q HA 0.152 4.487 4.340 -0.007 0.000 0.217 145 Q C -0.637 175.408 176.000 0.076 0.000 0.818 145 Q CA -0.292 55.703 55.803 0.319 0.000 1.008 145 Q CB 0.754 29.661 28.738 0.281 0.000 1.148 145 Q HN 0.174 nan 8.270 nan 0.000 0.491 146 N N 0.876 119.489 118.700 -0.145 0.000 2.569 146 N HA 0.187 4.923 4.740 -0.007 0.000 0.254 146 N C -2.404 172.854 175.510 -0.421 0.000 1.004 146 N CA -1.971 50.938 53.050 -0.235 0.000 0.904 146 N CB 1.631 40.069 38.487 -0.081 0.000 1.165 146 N HN -0.170 nan 8.380 nan 0.000 0.513 147 P HA -0.083 nan 4.420 nan 0.000 0.215 147 P C 1.296 178.430 177.300 -0.275 0.000 1.157 147 P CA 1.402 64.141 63.100 -0.602 0.000 0.874 147 P CB 0.155 31.534 31.700 -0.536 0.000 0.790 148 G N -0.143 108.543 108.800 -0.190 0.000 2.440 148 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.218 148 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.218 148 G C 1.696 176.543 174.900 -0.088 0.000 1.154 148 G CA 1.336 46.371 45.100 -0.108 0.000 0.767 148 G HN 0.225 nan 8.290 nan 0.000 0.552 149 K N 0.505 120.852 120.400 -0.089 0.000 2.057 149 K HA 0.085 4.401 4.320 -0.007 0.000 0.207 149 K C 2.474 179.046 176.600 -0.047 0.000 1.049 149 K CA 0.971 57.228 56.287 -0.049 0.000 0.931 149 K CB -0.622 31.861 32.500 -0.029 0.000 0.714 149 K HN 0.363 nan 8.250 nan 0.000 0.440 150 L N -0.145 121.028 121.223 -0.083 0.000 2.056 150 L HA -0.097 4.238 4.340 -0.007 0.000 0.207 150 L C 2.468 179.303 176.870 -0.058 0.000 1.078 150 L CA 1.221 56.021 54.840 -0.067 0.000 0.749 150 L CB -0.657 41.342 42.059 -0.100 0.000 0.901 150 L HN 0.263 nan 8.230 nan 0.000 0.433 151 A N 0.326 123.099 122.820 -0.077 0.000 1.877 151 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 151 A C 2.556 180.120 177.584 -0.033 0.000 1.186 151 A CA 2.056 54.059 52.037 -0.057 0.000 0.620 151 A CB -0.746 18.214 19.000 -0.066 0.000 0.822 151 A HN 0.514 nan 8.150 nan 0.000 0.443 152 S N -0.448 115.233 115.700 -0.031 0.000 2.382 152 S HA -0.115 4.351 4.470 -0.007 0.000 0.228 152 S C 1.752 176.358 174.600 0.010 0.000 1.027 152 S CA 1.528 59.720 58.200 -0.013 0.000 0.991 152 S CB -0.567 62.623 63.200 -0.017 0.000 0.823 152 S HN 0.205 nan 8.310 nan 0.000 0.469 153 L N 1.946 123.174 121.223 0.009 0.000 2.017 153 L HA 0.044 4.380 4.340 -0.007 0.000 0.208 153 L C 2.998 179.888 176.870 0.034 0.000 1.073 153 L CA 1.778 56.633 54.840 0.025 0.000 0.745 153 L CB -1.197 40.873 42.059 0.019 0.000 0.894 153 L HN 0.253 nan 8.230 nan 0.000 0.432 154 E N -0.233 119.978 120.200 0.017 0.000 2.051 154 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 154 E C 1.165 177.784 176.600 0.032 0.000 0.991 154 E CA 0.451 56.863 56.400 0.020 0.000 0.799 154 E CB -0.509 29.191 29.700 0.001 0.000 0.748 154 E HN 0.153 nan 8.360 nan 0.000 0.449 158 R N 1.093 121.637 120.500 0.073 0.000 2.115 158 R HA 0.021 4.356 4.340 -0.007 0.000 0.230 158 R C 2.066 178.371 176.300 0.009 0.000 1.111 158 R CA 1.017 57.141 56.100 0.039 0.000 0.976 158 R CB -0.129 30.184 30.300 0.022 0.000 0.870 158 R HN 0.013 nan 8.270 nan 0.000 0.445 159 L N -0.788 120.428 121.223 -0.012 0.000 2.072 159 L HA -0.107 4.229 4.340 -0.007 0.000 0.205 159 L C 1.351 178.034 176.870 -0.313 0.000 1.079 159 L CA 1.755 56.487 54.840 -0.180 0.000 0.752 159 L CB -0.099 41.818 42.059 -0.236 0.000 0.906 159 L HN 0.081 nan 8.230 nan 0.000 0.436 160 Y N -1.352 118.999 120.300 0.084 0.000 2.458 160 Y HA 0.383 4.929 4.550 -0.007 0.000 0.254 160 Y C 1.825 177.801 175.900 0.126 0.000 1.120 160 Y CA 0.237 58.401 58.100 0.107 0.000 1.282 160 Y CB -0.224 38.352 38.460 0.194 0.000 1.109 160 Y HN 0.228 nan 8.280 nan 0.000 0.526 161 G N 0.963 109.891 108.800 0.212 0.000 2.620 161 G HA2 -0.466 3.489 3.960 -0.007 0.000 0.315 161 G HA3 -0.466 3.489 3.960 -0.007 0.000 0.315 161 G C 1.307 176.315 174.900 0.180 0.000 1.179 161 G CA 1.524 46.719 45.100 0.158 0.000 0.971 161 G HN 0.419 nan 8.290 nan 0.000 0.544 162 T N -1.742 112.910 114.554 0.163 0.000 3.086 162 T HA 0.348 4.694 4.350 -0.007 0.000 0.250 162 T C 0.934 175.729 174.700 0.158 0.000 1.074 162 T CA 1.033 63.214 62.100 0.134 0.000 0.988 162 T CB -0.002 68.916 68.868 0.083 0.000 0.988 162 T HN 0.950 nan 8.240 nan 0.000 0.530 163 H N 2.717 121.863 119.070 0.127 0.000 2.948 163 H HA 0.161 4.713 4.556 -0.007 0.000 0.351 163 H C -1.671 173.709 175.328 0.086 0.000 1.079 163 H CA -1.021 55.082 56.048 0.092 0.000 1.407 163 H CB 0.768 30.628 29.762 0.164 0.000 1.373 163 H HN -0.113 nan 8.280 nan 0.000 0.605 164 P HA -0.201 nan 4.420 nan 0.000 0.218 164 P C 0.452 177.819 177.300 0.111 0.000 1.146 164 P CA 1.272 64.296 63.100 -0.125 0.000 0.813 164 P CB 0.090 31.621 31.700 -0.281 0.000 0.778 165 Y N -1.166 119.104 120.300 -0.049 0.000 2.546 165 Y HA 0.199 4.744 4.550 -0.007 0.000 0.287 165 Y C 2.291 178.035 175.900 -0.259 0.000 1.158 165 Y CA -0.380 57.557 58.100 -0.272 0.000 1.307 165 Y CB -1.528 36.501 38.460 -0.719 0.000 1.036 165 Y HN -0.068 nan 8.280 nan 0.000 0.532 166 A N 0.163 123.086 122.820 0.171 0.000 1.898 166 A HA -0.119 4.197 4.320 -0.007 0.000 0.216 166 A C 1.188 178.865 177.584 0.156 0.000 1.181 166 A CA 0.868 53.051 52.037 0.243 0.000 0.620 166 A CB -1.115 18.073 19.000 0.314 0.000 0.819 166 A HN 0.498 nan 8.150 nan 0.000 0.442 167 H N -0.644 118.478 119.070 0.086 0.000 2.629 167 H HA 0.582 5.133 4.556 -0.008 0.000 0.357 167 H C 0.175 175.531 175.328 0.047 0.000 1.121 167 H CA -0.461 55.618 56.048 0.052 0.000 1.406 167 H CB 0.469 30.248 29.762 0.027 0.000 1.456 167 H HN 0.230 nan 8.280 nan 0.000 0.579 168 A N 2.357 125.208 122.820 0.053 0.000 2.511 168 A HA 0.011 4.327 4.320 -0.007 0.000 0.242 168 A C 1.652 179.235 177.584 -0.002 0.000 1.069 168 A CA 0.387 52.432 52.037 0.015 0.000 0.763 168 A CB 0.036 19.080 19.000 0.073 0.000 1.001 168 A HN 0.913 nan 8.150 nan 0.000 0.498 169 S N 1.035 116.709 115.700 -0.043 0.000 2.383 169 S HA -0.185 4.281 4.470 -0.007 0.000 0.229 169 S C 1.170 175.801 174.600 0.051 0.000 1.030 169 S CA 1.935 60.117 58.200 -0.030 0.000 1.002 169 S CB -0.493 62.688 63.200 -0.033 0.000 0.829 169 S HN 0.866 nan 8.310 nan 0.000 0.467 170 D N 0.096 120.557 120.400 0.102 0.000 2.319 170 D HA 0.378 5.014 4.640 -0.007 0.000 0.230 170 D C 1.268 177.732 176.300 0.274 0.000 1.094 170 D CA 0.631 54.723 54.000 0.155 0.000 0.856 170 D CB -0.746 40.142 40.800 0.147 0.000 0.915 170 D HN 0.525 nan 8.370 nan 0.000 0.517 171 G N 0.821 109.741 108.800 0.200 0.000 2.552 171 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.265 171 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.265 171 G C -0.468 174.420 174.900 -0.020 0.000 1.234 171 G CA 0.354 45.533 45.100 0.131 0.000 0.944 171 G HN 0.772 nan 8.290 nan 0.000 0.568 172 D N -2.792 117.462 120.400 -0.244 0.000 2.665 172 D HA 0.730 5.365 4.640 -0.007 0.000 0.287 172 D C 0.982 176.854 176.300 -0.714 0.000 1.266 172 D CA 0.521 53.983 54.000 -0.898 0.000 0.830 172 D CB 0.764 41.261 40.800 -0.505 0.000 1.356 172 D HN 1.406 nan 8.370 nan 0.000 0.437 173 A N -0.183 122.142 122.820 -0.825 0.000 2.032 173 A HA -0.219 4.096 4.320 -0.007 0.000 0.221 173 A C 1.648 179.173 177.584 -0.098 0.000 1.165 173 A CA 1.630 53.538 52.037 -0.216 0.000 0.645 173 A CB -0.707 18.211 19.000 -0.136 0.000 0.807 173 A HN 0.528 nan 8.150 nan 0.000 0.453 174 K N -0.204 120.111 120.400 -0.143 0.000 2.137 174 K HA -0.047 4.269 4.320 -0.007 0.000 0.202 174 K C 2.313 178.878 176.600 -0.060 0.000 1.052 174 K CA 1.346 57.584 56.287 -0.083 0.000 0.961 174 K CB -0.121 32.326 32.500 -0.087 0.000 0.741 174 K HN 0.614 nan 8.250 nan 0.000 0.452 175 S N 0.687 116.344 115.700 -0.071 0.000 2.446 175 S HA 0.013 4.479 4.470 -0.007 0.000 0.225 175 S C 1.981 176.574 174.600 -0.011 0.000 1.016 175 S CA 0.234 58.406 58.200 -0.046 0.000 0.943 175 S CB -0.106 63.059 63.200 -0.058 0.000 0.786 175 S HN -0.000 nan 8.310 nan 0.000 0.508 176 I N 3.115 123.707 120.570 0.036 0.000 2.163 176 I HA 0.058 4.224 4.170 -0.007 0.000 0.240 176 I C -0.619 175.515 176.117 0.028 0.000 1.081 176 I CA 0.305 61.645 61.300 0.066 0.000 1.353 176 I CB -2.611 35.497 38.000 0.180 0.000 1.054 176 I HN 0.191 nan 8.210 nan 0.000 0.407 177 P HA -0.159 nan 4.420 nan 0.000 0.218 177 P C -1.121 176.174 177.300 -0.008 0.000 1.154 177 P CA 2.152 65.258 63.100 0.010 0.000 0.872 177 P CB -1.209 30.497 31.700 0.010 0.000 0.790 178 P HA -0.020 nan 4.420 nan 0.000 0.229 178 P C 0.404 177.684 177.300 -0.032 0.000 1.160 178 P CA 0.674 63.760 63.100 -0.023 0.000 0.777 178 P CB -0.161 31.523 31.700 -0.026 0.000 0.814 179 I N 2.157 122.704 120.570 -0.038 0.000 2.741 179 I HA -0.018 4.147 4.170 -0.007 0.000 0.288 179 I C 1.375 177.456 176.117 -0.061 0.000 1.192 179 I CA 0.858 62.123 61.300 -0.057 0.000 1.426 179 I CB -0.251 37.707 38.000 -0.070 0.000 1.367 179 I HN 0.072 nan 8.210 nan 0.000 0.563 180 T N 3.475 117.988 114.554 -0.068 0.000 2.948 180 T HA 0.513 4.859 4.350 -0.007 0.000 0.285 180 T C 1.114 175.752 174.700 -0.104 0.000 1.019 180 T CA -0.855 61.205 62.100 -0.067 0.000 1.013 180 T CB 1.589 70.429 68.868 -0.047 0.000 1.117 180 T HN 0.242 nan 8.240 nan 0.000 0.533 181 L N 1.058 122.225 121.223 -0.094 0.000 2.131 181 L HA 0.112 4.447 4.340 -0.007 0.000 0.210 181 L C 3.052 179.838 176.870 -0.139 0.000 1.092 181 L CA 2.046 56.805 54.840 -0.134 0.000 0.759 181 L CB -1.394 40.632 42.059 -0.055 0.000 0.903 181 L HN 0.953 nan 8.230 nan 0.000 0.435 182 A N -1.025 121.750 122.820 -0.074 0.000 1.933 182 A HA -0.231 4.084 4.320 -0.007 0.000 0.218 182 A C 2.295 179.849 177.584 -0.049 0.000 1.175 182 A CA 1.466 53.476 52.037 -0.044 0.000 0.628 182 A CB -0.426 18.561 19.000 -0.021 0.000 0.814 182 A HN 0.517 nan 8.150 nan 0.000 0.444 183 Q N -0.472 119.289 119.800 -0.065 0.000 2.119 183 Q HA -0.015 4.320 4.340 -0.007 0.000 0.201 183 Q C 2.023 177.990 176.000 -0.055 0.000 0.972 183 Q CA 1.169 56.946 55.803 -0.043 0.000 0.847 183 Q CB -0.262 28.442 28.738 -0.057 0.000 0.903 183 Q HN 0.679 nan 8.270 nan 0.000 0.433 184 L N 0.436 121.542 121.223 -0.195 0.000 2.056 184 L HA -0.180 4.155 4.340 -0.007 0.000 0.207 184 L C 2.166 178.860 176.870 -0.293 0.000 1.078 184 L CA 1.232 55.861 54.840 -0.352 0.000 0.749 184 L CB -0.347 41.238 42.059 -0.789 0.000 0.901 184 L HN 0.142 nan 8.230 nan 0.000 0.433 185 K N 0.243 120.503 120.400 -0.233 0.000 2.097 185 K HA -0.084 4.231 4.320 -0.007 0.000 0.205 185 K C 2.265 178.941 176.600 0.127 0.000 1.050 185 K CA 1.238 57.551 56.287 0.044 0.000 0.938 185 K CB -0.207 32.341 32.500 0.080 0.000 0.718 185 K HN 0.253 nan 8.250 nan 0.000 0.442 186 A N 0.979 123.848 122.820 0.081 0.000 1.898 186 A HA -0.153 4.162 4.320 -0.007 0.000 0.216 186 A C 1.993 179.655 177.584 0.130 0.000 1.181 186 A CA 1.070 53.163 52.037 0.093 0.000 0.620 186 A CB -0.636 18.407 19.000 0.072 0.000 0.819 186 A HN 0.328 nan 8.150 nan 0.000 0.442 187 F N 0.057 120.025 119.950 0.031 0.000 2.146 187 F HA -0.169 4.353 4.527 -0.008 0.000 0.298 187 F C 2.347 178.229 175.800 0.137 0.000 1.096 187 F CA 2.108 60.145 58.000 0.062 0.000 1.275 187 F CB -0.410 38.615 39.000 0.042 0.000 1.008 187 F HN 0.514 nan 8.300 nan 0.000 0.480 188 H N 0.144 119.298 119.070 0.141 0.000 2.321 188 H HA -0.132 4.421 4.556 -0.005 0.000 0.300 188 H C 2.164 177.524 175.328 0.052 0.000 1.087 188 H CA 1.517 57.632 56.048 0.111 0.000 1.319 188 H CB -0.318 29.534 29.762 0.148 0.000 1.379 188 H HN 0.344 nan 8.280 nan 0.000 0.501 189 A N 1.216 124.069 122.820 0.054 0.000 1.940 189 A HA -0.196 4.120 4.320 -0.007 0.000 0.219 189 A C 2.505 180.033 177.584 -0.093 0.000 1.176 189 A CA 1.923 53.955 52.037 -0.008 0.000 0.631 189 A CB -0.510 18.527 19.000 0.061 0.000 0.814 189 A HN 0.499 nan 8.150 nan 0.000 0.446 190 K N -0.854 119.468 120.400 -0.130 0.000 2.067 190 K HA 0.125 4.440 4.320 -0.007 0.000 0.203 190 K C 2.027 178.476 176.600 -0.252 0.000 1.048 190 K CA 0.969 57.157 56.287 -0.165 0.000 0.954 190 K CB -0.224 32.184 32.500 -0.153 0.000 0.737 190 K HN 0.324 nan 8.250 nan 0.000 0.444 191 A N -0.335 122.211 122.820 -0.457 0.000 2.072 191 A HA 0.008 4.323 4.320 -0.007 0.000 0.216 191 A C 0.917 178.224 177.584 -0.461 0.000 1.156 191 A CA 0.520 52.246 52.037 -0.517 0.000 0.701 191 A CB -0.226 18.170 19.000 -1.007 0.000 0.816 191 A HN 0.402 nan 8.150 nan 0.000 0.458 192 Y N -0.043 119.962 120.300 -0.492 0.000 2.571 192 Y HA 0.500 5.046 4.550 -0.005 0.000 0.275 192 Y C 1.290 177.093 175.900 -0.162 0.000 1.179 192 Y CA -0.279 57.471 58.100 -0.584 0.000 1.242 192 Y CB -0.075 37.741 38.460 -1.072 0.000 1.126 192 Y HN 0.306 nan 8.280 nan 0.000 0.524 193 A N 0.410 123.221 122.820 -0.016 0.000 2.445 193 A HA 0.417 4.732 4.320 -0.007 0.000 0.242 193 A C 1.684 179.331 177.584 0.106 0.000 1.075 193 A CA 0.457 52.512 52.037 0.030 0.000 0.777 193 A CB 0.299 19.291 19.000 -0.015 0.000 1.013 193 A HN 0.520 nan 8.150 nan 0.000 0.493 194 A N 2.198 125.069 122.820 0.086 0.000 1.948 194 A HA -0.009 4.307 4.320 -0.007 0.000 0.220 194 A C 2.077 179.676 177.584 0.025 0.000 1.177 194 A CA 2.240 54.319 52.037 0.070 0.000 0.636 194 A CB -1.090 17.943 19.000 0.055 0.000 0.815 194 A HN 1.542 nan 8.150 nan 0.000 0.449 195 G N -1.418 107.390 108.800 0.014 0.000 2.776 195 G HA2 -0.101 3.854 3.960 -0.007 0.000 0.209 195 G HA3 -0.101 3.854 3.960 -0.007 0.000 0.209 195 G C 0.942 175.829 174.900 -0.022 0.000 1.145 195 G CA 0.652 45.747 45.100 -0.009 0.000 0.791 195 G HN 0.633 nan 8.290 nan 0.000 0.530 196 N N -0.505 118.195 118.700 0.001 0.000 2.234 196 N HA 0.213 4.948 4.740 -0.007 0.000 0.227 196 N C -0.754 174.755 175.510 -0.003 0.000 1.151 196 N CA -0.144 52.909 53.050 0.005 0.000 0.865 196 N CB 0.927 39.427 38.487 0.021 0.000 1.066 196 N HN 0.084 nan 8.380 nan 0.000 0.515 197 V N 0.762 120.619 119.914 -0.096 0.000 3.001 197 V HA 0.517 4.633 4.120 -0.007 0.000 0.314 197 V C -0.981 174.964 176.094 -0.247 0.000 1.099 197 V CA -0.513 61.596 62.300 -0.319 0.000 0.989 197 V CB 2.425 33.891 31.823 -0.595 0.000 1.040 197 V HN -0.270 nan 8.190 nan 0.000 0.434 198 V N 6.229 125.971 119.914 -0.288 0.000 2.448 198 V HA 0.525 4.640 4.120 -0.007 0.000 0.295 198 V C -0.295 175.666 176.094 -0.221 0.000 1.025 198 V CA -0.395 61.786 62.300 -0.198 0.000 0.859 198 V CB 1.613 33.366 31.823 -0.117 0.000 0.988 198 V HN 0.661 nan 8.190 nan 0.000 0.431 199 I N 4.632 125.088 120.570 -0.189 0.000 2.328 199 I HA 0.648 4.813 4.170 -0.007 0.000 0.287 199 I C 0.409 176.442 176.117 -0.139 0.000 1.012 199 I CA -0.244 60.970 61.300 -0.143 0.000 1.195 199 I CB 1.424 39.353 38.000 -0.119 0.000 1.350 199 I HN 0.668 nan 8.210 nan 0.000 0.464 200 A N 8.062 130.835 122.820 -0.080 0.000 2.304 200 A HA 0.877 5.192 4.320 -0.007 0.000 0.323 200 A C -0.850 176.747 177.584 0.022 0.000 1.195 200 A CA -0.432 51.577 52.037 -0.047 0.000 0.826 200 A CB 0.959 19.934 19.000 -0.042 0.000 1.184 200 A HN 0.713 nan 8.150 nan 0.000 0.496 201 L N 2.662 123.936 121.223 0.085 0.000 2.410 201 L HA 0.672 5.007 4.340 -0.007 0.000 0.270 201 L C -1.257 175.795 176.870 0.303 0.000 0.983 201 L CA -0.724 54.231 54.840 0.192 0.000 0.822 201 L CB 2.449 44.605 42.059 0.161 0.000 1.285 201 L HN 0.471 nan 8.230 nan 0.000 0.409 202 V N 2.169 122.239 119.914 0.260 0.000 2.668 202 V HA 0.976 5.092 4.120 -0.007 0.000 0.304 202 V C 0.057 176.299 176.094 0.246 0.000 1.071 202 V CA -0.197 62.220 62.300 0.195 0.000 0.894 202 V CB 1.512 33.385 31.823 0.083 0.000 1.008 202 V HN 0.994 nan 8.190 nan 0.000 0.425 203 G N 3.372 112.318 108.800 0.244 0.000 2.352 203 G HA2 0.233 4.189 3.960 -0.007 0.000 0.283 203 G HA3 0.233 4.189 3.960 -0.007 0.000 0.283 203 G C -1.422 173.621 174.900 0.239 0.000 1.308 203 G CA -0.401 44.849 45.100 0.250 0.000 0.892 203 G HN 0.679 nan 8.290 nan 0.000 0.504 204 D N 0.649 121.179 120.400 0.217 0.000 2.597 204 D HA 0.468 5.104 4.640 -0.007 0.000 0.228 204 D C 0.265 176.649 176.300 0.140 0.000 1.120 204 D CA 0.434 54.533 54.000 0.165 0.000 1.083 204 D CB -0.784 40.102 40.800 0.143 0.000 1.116 204 D HN 0.497 nan 8.370 nan 0.000 0.487 205 L N 0.862 122.183 121.223 0.163 0.000 2.465 205 L HA 0.398 4.733 4.340 -0.007 0.000 0.257 205 L C 0.224 177.191 176.870 0.163 0.000 0.988 205 L CA -1.106 53.773 54.840 0.066 0.000 0.827 205 L CB 2.050 44.042 42.059 -0.112 0.000 1.397 205 L HN 0.107 nan 8.230 nan 0.000 0.410 206 S N 0.125 115.850 115.700 0.042 0.000 2.693 206 S HA 0.375 4.840 4.470 -0.007 0.000 0.276 206 S C 0.811 175.399 174.600 -0.020 0.000 1.192 206 S CA -0.675 57.571 58.200 0.077 0.000 0.994 206 S CB 1.817 65.025 63.200 0.014 0.000 1.012 206 S HN 0.750 nan 8.310 nan 0.000 0.550 207 R N 0.441 120.985 120.500 0.073 0.000 2.120 207 R HA -0.064 4.271 4.340 -0.007 0.000 0.234 207 R C 1.938 178.090 176.300 -0.248 0.000 1.123 207 R CA 1.552 57.623 56.100 -0.047 0.000 0.975 207 R CB -0.983 29.360 30.300 0.071 0.000 0.866 207 R HN 0.741 nan 8.270 nan 0.000 0.446 208 S N 0.973 116.571 115.700 -0.169 0.000 2.368 208 S HA -0.096 4.370 4.470 -0.007 0.000 0.224 208 S C 1.197 175.689 174.600 -0.180 0.000 1.029 208 S CA 1.358 59.452 58.200 -0.178 0.000 0.988 208 S CB -0.107 63.025 63.200 -0.114 0.000 0.838 208 S HN 0.399 nan 8.310 nan 0.000 0.462 209 D N 1.841 122.135 120.400 -0.177 0.000 2.117 209 D HA 0.018 4.654 4.640 -0.007 0.000 0.198 209 D C 2.141 178.291 176.300 -0.250 0.000 0.982 209 D CA 1.116 55.006 54.000 -0.183 0.000 0.828 209 D CB -0.496 40.200 40.800 -0.175 0.000 0.967 209 D HN 0.382 nan 8.370 nan 0.000 0.464 210 A N 1.425 124.013 122.820 -0.386 0.000 1.908 210 A HA -0.223 4.092 4.320 -0.007 0.000 0.218 210 A C 2.090 179.630 177.584 -0.073 0.000 1.181 210 A CA 1.462 53.237 52.037 -0.437 0.000 0.627 210 A CB -0.535 17.831 19.000 -1.057 0.000 0.818 210 A HN 0.184 nan 8.150 nan 0.000 0.445 211 E N -0.337 119.796 120.200 -0.111 0.000 2.077 211 E HA -0.142 4.203 4.350 -0.007 0.000 0.193 211 E C 2.367 178.971 176.600 0.006 0.000 0.989 211 E CA 0.960 57.335 56.400 -0.042 0.000 0.800 211 E CB -0.302 29.177 29.700 -0.368 0.000 0.746 211 E HN 0.624 nan 8.360 nan 0.000 0.452 212 A N 1.552 124.335 122.820 -0.063 0.000 1.877 212 A HA -0.183 4.133 4.320 -0.007 0.000 0.216 212 A C 2.136 179.717 177.584 -0.004 0.000 1.186 212 A CA 1.121 53.137 52.037 -0.035 0.000 0.620 212 A CB -0.415 18.551 19.000 -0.057 0.000 0.822 212 A HN 0.095 nan 8.150 nan 0.000 0.443 213 I N 0.188 120.736 120.570 -0.036 0.000 2.142 213 I HA -0.245 3.920 4.170 -0.007 0.000 0.240 213 I C 2.970 179.118 176.117 0.051 0.000 1.078 213 I CA 1.423 62.713 61.300 -0.017 0.000 1.343 213 I CB -1.753 36.173 38.000 -0.123 0.000 1.046 213 I HN 0.357 nan 8.210 nan 0.000 0.405 214 A N 0.830 123.694 122.820 0.074 0.000 1.908 214 A HA -0.149 4.167 4.320 -0.007 0.000 0.218 214 A C 2.563 180.219 177.584 0.120 0.000 1.181 214 A CA 2.262 54.364 52.037 0.108 0.000 0.627 214 A CB -0.895 18.209 19.000 0.173 0.000 0.818 214 A HN 0.432 nan 8.150 nan 0.000 0.445 215 A N -0.752 122.143 122.820 0.124 0.000 1.902 215 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 215 A C 2.221 179.854 177.584 0.081 0.000 1.181 215 A CA 1.850 53.946 52.037 0.098 0.000 0.623 215 A CB -0.611 18.433 19.000 0.072 0.000 0.818 215 A HN 0.702 nan 8.150 nan 0.000 0.443 216 Q N -0.146 119.701 119.800 0.078 0.000 2.050 216 Q HA -0.143 4.192 4.340 -0.007 0.000 0.202 216 Q C 1.928 177.992 176.000 0.107 0.000 0.980 216 Q CA 2.189 58.042 55.803 0.083 0.000 0.840 216 Q CB -0.257 28.531 28.738 0.084 0.000 0.898 216 Q HN 0.379 nan 8.270 nan 0.000 0.424 217 V N 0.444 120.439 119.914 0.135 0.000 2.295 217 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 217 V C 2.435 178.607 176.094 0.129 0.000 1.049 217 V CA 1.885 64.284 62.300 0.165 0.000 1.024 217 V CB -0.782 31.169 31.823 0.213 0.000 0.648 217 V HN 0.439 nan 8.190 nan 0.000 0.447 218 S N -0.189 115.574 115.700 0.105 0.000 2.370 218 S HA -0.222 4.243 4.470 -0.007 0.000 0.226 218 S C 2.061 176.709 174.600 0.081 0.000 1.033 218 S CA 1.734 59.986 58.200 0.086 0.000 1.011 218 S CB -0.351 62.892 63.200 0.072 0.000 0.852 218 S HN 0.632 nan 8.310 nan 0.000 0.457 219 A N 0.464 123.329 122.820 0.074 0.000 2.014 219 A HA 0.372 4.688 4.320 -0.007 0.000 0.218 219 A C 2.245 179.866 177.584 0.061 0.000 1.163 219 A CA 1.456 53.530 52.037 0.061 0.000 0.652 219 A CB -0.829 18.203 19.000 0.052 0.000 0.808 219 A HN 0.677 nan 8.150 nan 0.000 0.449 220 A N -0.585 122.279 122.820 0.073 0.000 2.072 220 A HA 0.366 4.681 4.320 -0.007 0.000 0.216 220 A C 1.030 178.659 177.584 0.075 0.000 1.156 220 A CA 0.009 52.086 52.037 0.065 0.000 0.701 220 A CB -0.307 18.734 19.000 0.068 0.000 0.816 220 A HN 0.431 nan 8.150 nan 0.000 0.458 221 L N 0.411 121.692 121.223 0.098 0.000 2.452 221 L HA 0.225 4.560 4.340 -0.007 0.000 0.267 221 L C -2.245 174.674 176.870 0.082 0.000 1.188 221 L CA -1.983 52.927 54.840 0.116 0.000 0.821 221 L CB 0.127 42.287 42.059 0.169 0.000 1.102 221 L HN 0.025 nan 8.230 nan 0.000 0.470 222 P HA 0.057 nan 4.420 nan 0.000 0.269 222 P C -1.060 176.260 177.300 0.033 0.000 1.209 222 P CA -0.182 62.942 63.100 0.039 0.000 0.776 222 P CB 0.517 32.215 31.700 -0.003 0.000 0.876 223 K N 1.342 121.758 120.400 0.028 0.000 2.174 223 K HA 0.735 5.051 4.320 -0.007 0.000 0.275 223 K C 0.373 176.980 176.600 0.010 0.000 1.015 223 K CA 0.172 56.472 56.287 0.023 0.000 0.933 223 K CB 0.630 33.143 32.500 0.022 0.000 1.025 223 K HN 0.742 nan 8.250 nan 0.000 0.463 224 G N 2.577 111.382 108.800 0.007 0.000 2.361 224 G HA2 0.234 4.190 3.960 -0.007 0.000 0.299 224 G HA3 0.234 4.190 3.960 -0.007 0.000 0.299 224 G C -3.086 171.810 174.900 -0.007 0.000 1.544 224 G CA -0.971 44.127 45.100 -0.004 0.000 0.860 224 G HN 0.407 nan 8.290 nan 0.000 0.610 225 P HA 0.580 nan 4.420 nan 0.000 0.282 225 P C 0.270 177.555 177.300 -0.025 0.000 1.287 225 P CA -0.014 63.077 63.100 -0.016 0.000 0.792 225 P CB 1.199 32.890 31.700 -0.015 0.000 1.163 226 A N 0.493 123.295 122.820 -0.030 0.000 2.366 226 A HA 0.353 4.668 4.320 -0.007 0.000 0.249 226 A C 0.605 178.167 177.584 -0.037 0.000 1.084 226 A CA -0.386 51.627 52.037 -0.039 0.000 0.794 226 A CB -0.607 18.359 19.000 -0.056 0.000 1.034 226 A HN 0.489 nan 8.150 nan 0.000 0.491 227 L N 0.691 121.893 121.223 -0.036 0.000 2.468 227 L HA 0.469 4.805 4.340 -0.007 0.000 0.254 227 L C 1.100 177.957 176.870 -0.020 0.000 1.171 227 L CA -0.575 54.249 54.840 -0.027 0.000 0.809 227 L CB 0.659 42.705 42.059 -0.021 0.000 1.155 227 L HN 0.819 nan 8.230 nan 0.000 0.473 228 A N 1.506 124.321 122.820 -0.009 0.000 2.477 228 A HA 0.182 4.498 4.320 -0.007 0.000 0.246 228 A C 0.013 177.595 177.584 -0.003 0.000 1.078 228 A CA -0.205 51.827 52.037 -0.008 0.000 0.770 228 A CB -0.042 18.957 19.000 -0.002 0.000 1.011 228 A HN 0.652 nan 8.150 nan 0.000 0.494 229 K N 1.413 121.806 120.400 -0.011 0.000 2.258 229 K HA 0.237 4.552 4.320 -0.007 0.000 0.264 229 K C -0.201 176.406 176.600 0.011 0.000 1.007 229 K CA -0.421 55.864 56.287 -0.003 0.000 0.941 229 K CB 0.503 32.994 32.500 -0.016 0.000 0.966 229 K HN 0.506 nan 8.250 nan 0.000 0.480 230 I N 3.220 123.808 120.570 0.029 0.000 2.496 230 I HA 0.011 4.177 4.170 -0.007 0.000 0.285 230 I C 0.998 177.129 176.117 0.023 0.000 1.080 230 I CA 0.119 61.414 61.300 -0.008 0.000 1.404 230 I CB 0.397 38.379 38.000 -0.030 0.000 1.403 230 I HN 0.488 nan 8.210 nan 0.000 0.539 231 E N 5.242 125.455 120.200 0.022 0.000 2.391 231 E HA 0.126 4.471 4.350 -0.007 0.000 0.255 231 E C 0.071 176.769 176.600 0.164 0.000 1.187 231 E CA -0.508 55.937 56.400 0.076 0.000 0.941 231 E CB 0.591 30.328 29.700 0.062 0.000 1.010 231 E HN 0.353 nan 8.360 nan 0.000 0.458 232 Q N 1.641 121.507 119.800 0.111 0.000 2.340 232 Q HA 0.268 4.604 4.340 -0.007 0.000 0.249 232 Q C -1.830 174.192 176.000 0.037 0.000 0.957 232 Q CA -1.442 54.404 55.803 0.072 0.000 0.882 232 Q CB 0.315 29.087 28.738 0.056 0.000 1.235 232 Q HN 0.314 nan 8.270 nan 0.000 0.439 233 P HA 0.285 nan 4.420 nan 0.000 0.279 233 P C -1.253 176.028 177.300 -0.033 0.000 1.252 233 P CA -0.429 62.578 63.100 -0.155 0.000 0.811 233 P CB 0.872 32.374 31.700 -0.330 0.000 1.035 234 A N 1.458 124.279 122.820 0.001 0.000 2.316 234 A HA 0.304 4.620 4.320 -0.007 0.000 0.284 234 A C 0.483 178.052 177.584 -0.023 0.000 1.115 234 A CA -0.674 51.367 52.037 0.006 0.000 0.812 234 A CB -0.104 18.911 19.000 0.026 0.000 1.064 234 A HN 0.655 nan 8.150 nan 0.000 0.489 235 E N 3.262 123.453 120.200 -0.015 0.000 2.324 235 E HA 0.338 4.683 4.350 -0.007 0.000 0.271 235 E C -2.195 174.389 176.600 -0.026 0.000 1.028 235 E CA -1.284 55.100 56.400 -0.026 0.000 0.890 235 E CB 0.148 29.847 29.700 -0.002 0.000 1.004 235 E HN 0.473 nan 8.360 nan 0.000 0.431 236 P HA 0.122 nan 4.420 nan 0.000 0.276 236 P C -0.868 176.424 177.300 -0.013 0.000 1.261 236 P CA -0.517 62.564 63.100 -0.033 0.000 0.800 236 P CB 0.932 32.596 31.700 -0.060 0.000 1.066 237 K N 0.107 120.505 120.400 -0.003 0.000 2.118 237 K HA 0.529 4.844 4.320 -0.007 0.000 0.267 237 K C 0.217 176.820 176.600 0.005 0.000 0.991 237 K CA -0.666 55.624 56.287 0.004 0.000 0.916 237 K CB 1.143 33.648 32.500 0.008 0.000 1.041 237 K HN 0.547 nan 8.250 nan 0.000 0.455 238 A N 1.655 124.481 122.820 0.010 0.000 2.520 238 A HA 0.267 4.583 4.320 -0.007 0.000 0.235 238 A C -0.041 177.550 177.584 0.012 0.000 1.065 238 A CA 0.277 52.321 52.037 0.013 0.000 0.764 238 A CB -0.030 18.982 19.000 0.020 0.000 1.002 238 A HN 0.765 nan 8.150 nan 0.000 0.502 239 S N 0.106 115.812 115.700 0.011 0.000 2.595 239 S HA 0.670 5.135 4.470 -0.007 0.000 0.270 239 S C -1.087 173.522 174.600 0.014 0.000 1.145 239 S CA -0.724 57.484 58.200 0.013 0.000 0.825 239 S CB 0.627 63.835 63.200 0.014 0.000 1.107 239 S HN 0.795 nan 8.310 nan 0.000 0.461 240 I N 1.244 121.826 120.570 0.019 0.000 2.468 240 I HA 0.647 4.813 4.170 -0.007 0.000 0.285 240 I C 0.379 176.519 176.117 0.039 0.000 1.039 240 I CA -0.573 60.742 61.300 0.024 0.000 1.074 240 I CB 1.805 39.818 38.000 0.020 0.000 1.228 240 I HN 0.947 nan 8.210 nan 0.000 0.436 241 G N 3.909 112.738 108.800 0.048 0.000 2.511 241 G HA2 0.533 4.489 3.960 -0.007 0.000 0.318 241 G HA3 0.533 4.489 3.960 -0.007 0.000 0.318 241 G C -1.705 173.270 174.900 0.124 0.000 1.210 241 G CA -0.327 44.815 45.100 0.069 0.000 0.969 241 G HN 0.655 nan 8.290 nan 0.000 0.484 242 H N 0.274 119.351 119.070 0.013 0.000 2.771 242 H HA 0.468 5.019 4.556 -0.007 0.000 0.361 242 H C -1.263 174.082 175.328 0.028 0.000 1.108 242 H CA -0.568 55.490 56.048 0.018 0.000 1.201 242 H CB 2.100 31.874 29.762 0.019 0.000 1.681 242 H HN 0.284 nan 8.280 nan 0.000 0.534 243 I N 3.587 123.798 120.570 -0.597 0.000 2.389 243 I HA 0.055 4.221 4.170 -0.007 0.000 0.288 243 I C -0.195 175.577 176.117 -0.575 0.000 0.999 243 I CA -0.746 60.321 61.300 -0.389 0.000 1.129 243 I CB 1.840 39.728 38.000 -0.187 0.000 1.288 243 I HN 0.500 nan 8.210 nan 0.000 0.444 244 E N 6.198 126.242 120.200 -0.260 0.000 2.257 244 E HA 0.307 4.652 4.350 -0.007 0.000 0.278 244 E C -1.666 174.994 176.600 0.099 0.000 1.049 244 E CA 0.307 56.682 56.400 -0.042 0.000 0.876 244 E CB 0.482 30.222 29.700 0.066 0.000 1.035 244 E HN 0.340 nan 8.360 nan 0.000 0.419 245 F N 6.192 126.117 119.950 -0.042 0.000 2.591 245 F HA 0.503 5.025 4.527 -0.008 0.000 0.309 245 F C -2.469 173.340 175.800 0.015 0.000 1.098 245 F CA -2.379 55.611 58.000 -0.016 0.000 0.937 245 F CB 2.183 41.166 39.000 -0.029 0.000 1.250 245 F HN 0.336 nan 8.300 nan 0.000 0.447 246 P HA 0.331 nan 4.420 nan 0.000 0.282 246 P C -1.055 176.102 177.300 -0.239 0.000 1.262 246 P CA 0.183 63.054 63.100 -0.382 0.000 0.773 246 P CB 1.659 33.101 31.700 -0.430 0.000 0.879 247 S N 1.903 117.593 115.700 -0.018 0.000 2.727 247 S HA 0.138 4.604 4.470 -0.007 0.000 0.275 247 S C 0.633 175.277 174.600 0.073 0.000 0.995 247 S CA 0.030 58.276 58.200 0.077 0.000 0.893 247 S CB -0.263 63.076 63.200 0.231 0.000 1.135 247 S HN 0.416 nan 8.310 nan 0.000 0.460 248 S N 1.220 116.960 115.700 0.067 0.000 2.548 248 S HA 0.278 4.743 4.470 -0.007 0.000 0.215 248 S C 0.420 175.056 174.600 0.060 0.000 0.976 248 S CA -0.130 58.102 58.200 0.052 0.000 0.908 248 S CB -0.105 63.120 63.200 0.041 0.000 0.781 248 S HN 0.595 nan 8.310 nan 0.000 0.519 249 Q N 1.041 120.891 119.800 0.084 0.000 2.215 249 Q HA 0.556 4.892 4.340 -0.007 0.000 0.256 249 Q C -1.025 175.030 176.000 0.092 0.000 0.972 249 Q CA -0.057 55.792 55.803 0.077 0.000 0.889 249 Q CB 1.758 30.544 28.738 0.081 0.000 1.281 249 Q HN 0.175 nan 8.270 nan 0.000 0.456 250 T N 0.823 115.416 114.554 0.064 0.000 2.937 250 T HA 0.329 4.675 4.350 -0.007 0.000 0.297 250 T C -0.586 174.132 174.700 0.031 0.000 0.991 250 T CA -0.449 61.691 62.100 0.068 0.000 0.990 250 T CB 1.180 70.091 68.868 0.073 0.000 0.991 250 T HN 0.340 nan 8.240 nan 0.000 0.440 251 S N 3.576 119.285 115.700 0.014 0.000 2.513 251 S HA 0.622 5.087 4.470 -0.007 0.000 0.276 251 S C -0.096 174.498 174.600 -0.011 0.000 1.254 251 S CA -0.665 57.526 58.200 -0.015 0.000 1.053 251 S CB 0.296 63.465 63.200 -0.051 0.000 0.958 251 S HN 0.441 nan 8.310 nan 0.000 0.491 255 A N 2.647 125.397 122.820 -0.116 0.000 2.610 255 A HA 0.905 5.220 4.320 -0.007 0.000 0.291 255 A C -1.741 175.837 177.584 -0.010 0.000 1.086 255 A CA -0.441 51.543 52.037 -0.089 0.000 0.677 255 A CB 2.605 21.548 19.000 -0.095 0.000 1.278 255 A HN 0.753 nan 8.150 nan 0.000 0.414 256 Q N 0.014 119.846 119.800 0.054 0.000 2.630 256 Q HA 0.686 5.021 4.340 -0.007 0.000 0.295 256 Q C -1.679 174.366 176.000 0.076 0.000 0.944 256 Q CA -1.050 54.785 55.803 0.053 0.000 0.766 256 Q CB 0.762 29.558 28.738 0.096 0.000 1.471 256 Q HN 0.464 nan 8.270 nan 0.000 0.416 257 L N 1.689 122.933 121.223 0.035 0.000 2.453 257 L HA 0.414 4.749 4.340 -0.007 0.000 0.272 257 L C 0.866 177.858 176.870 0.204 0.000 1.182 257 L CA 1.459 56.341 54.840 0.070 0.000 0.858 257 L CB 0.711 42.780 42.059 0.017 0.000 1.120 257 L HN 0.900 nan 8.230 nan 0.000 0.474 258 G N 3.687 112.663 108.800 0.294 0.000 3.392 258 G HA2 0.583 4.538 3.960 -0.007 0.000 0.188 258 G HA3 0.583 4.538 3.960 -0.007 0.000 0.188 258 G C -0.129 174.946 174.900 0.292 0.000 1.485 258 G CA -0.255 45.128 45.100 0.471 0.000 0.943 258 G HN 0.647 nan 8.290 nan 0.000 0.627 259 I N -1.152 119.545 120.570 0.212 0.000 3.023 259 I HA 0.654 4.820 4.170 -0.007 0.000 0.312 259 I C -1.310 174.842 176.117 0.058 0.000 1.056 259 I CA -1.194 60.102 61.300 -0.007 0.000 1.033 259 I CB 2.327 40.155 38.000 -0.288 0.000 1.233 259 I HN 0.465 nan 8.210 nan 0.000 0.462 260 D N 1.265 121.674 120.400 0.017 0.000 2.294 260 D HA 0.294 4.930 4.640 -0.007 0.000 0.250 260 D C 0.752 176.994 176.300 -0.096 0.000 1.058 260 D CA -0.801 53.208 54.000 0.015 0.000 0.950 260 D CB 1.244 42.074 40.800 0.049 0.000 1.158 260 D HN 0.561 nan 8.370 nan 0.000 0.453 261 R N 0.410 120.763 120.500 -0.245 0.000 2.139 261 R HA -0.166 4.169 4.340 -0.007 0.000 0.243 261 R C 0.992 177.064 176.300 -0.380 0.000 1.145 261 R CA 2.027 57.830 56.100 -0.495 0.000 0.976 261 R CB -0.505 29.119 30.300 -1.127 0.000 0.866 261 R HN 0.712 nan 8.270 nan 0.000 0.449 262 D N -0.866 119.414 120.400 -0.200 0.000 2.340 262 D HA -0.082 4.554 4.640 -0.007 0.000 0.220 262 D C -0.301 175.975 176.300 -0.040 0.000 1.039 262 D CA -0.078 53.860 54.000 -0.104 0.000 0.866 262 D CB -0.498 40.278 40.800 -0.039 0.000 0.913 262 D HN 0.169 nan 8.370 nan 0.000 0.523 263 D N 1.822 122.198 120.400 -0.041 0.000 2.488 263 D HA -0.014 4.622 4.640 -0.007 0.000 0.238 263 D C -1.400 174.927 176.300 0.044 0.000 1.138 263 D CA -1.285 52.711 54.000 -0.008 0.000 0.873 263 D CB 1.992 42.740 40.800 -0.085 0.000 1.183 263 D HN -0.088 nan 8.370 nan 0.000 0.458 264 P HA -0.080 nan 4.420 nan 0.000 0.219 264 P C 0.278 177.638 177.300 0.101 0.000 1.146 264 P CA 0.843 63.995 63.100 0.086 0.000 0.808 264 P CB 0.276 32.020 31.700 0.073 0.000 0.779 265 D N -2.459 117.991 120.400 0.084 0.000 2.324 265 D HA -0.059 4.577 4.640 -0.007 0.000 0.235 265 D C 1.394 177.702 176.300 0.013 0.000 1.095 265 D CA 0.046 54.083 54.000 0.062 0.000 0.871 265 D CB -0.486 40.394 40.800 0.134 0.000 0.906 265 D HN 0.195 nan 8.370 nan 0.000 0.522 266 Y N 2.579 122.846 120.300 -0.055 0.000 2.040 266 Y HA -0.356 4.189 4.550 -0.007 0.000 0.275 266 Y C 2.363 178.303 175.900 0.067 0.000 1.171 266 Y CA 2.104 60.182 58.100 -0.038 0.000 1.123 266 Y CB -0.416 38.075 38.460 0.052 0.000 0.963 266 Y HN 0.045 nan 8.280 nan 0.000 0.493 267 A N 0.206 123.103 122.820 0.128 0.000 1.908 267 A HA -0.151 4.164 4.320 -0.007 0.000 0.218 267 A C 2.450 179.978 177.584 -0.093 0.000 1.181 267 A CA 2.274 54.327 52.037 0.028 0.000 0.627 267 A CB -1.575 17.392 19.000 -0.055 0.000 0.818 267 A HN 0.653 nan 8.150 nan 0.000 0.445 268 A N -0.095 122.687 122.820 -0.063 0.000 1.877 268 A HA -0.021 4.295 4.320 -0.007 0.000 0.216 268 A C 2.339 179.893 177.584 -0.051 0.000 1.186 268 A CA 2.357 54.363 52.037 -0.051 0.000 0.620 268 A CB -1.298 17.690 19.000 -0.020 0.000 0.822 268 A HN 1.179 nan 8.150 nan 0.000 0.443 269 V N -1.010 118.830 119.914 -0.123 0.000 2.626 269 V HA -0.154 3.962 4.120 -0.007 0.000 0.252 269 V C 2.354 178.417 176.094 -0.051 0.000 1.067 269 V CA 2.354 64.564 62.300 -0.151 0.000 1.081 269 V CB -1.271 30.200 31.823 -0.587 0.000 0.686 269 V HN 0.655 nan 8.190 nan 0.000 0.468 270 S N 0.838 116.444 115.700 -0.156 0.000 2.387 270 S HA -0.081 4.384 4.470 -0.007 0.000 0.226 270 S C 1.915 176.556 174.600 0.069 0.000 1.026 270 S CA 1.445 59.616 58.200 -0.048 0.000 0.972 270 S CB -0.605 62.470 63.200 -0.208 0.000 0.814 270 S HN 0.493 nan 8.310 nan 0.000 0.477 271 L N 2.680 123.922 121.223 0.031 0.000 2.072 271 L HA 0.265 4.601 4.340 -0.007 0.000 0.205 271 L C 2.484 179.424 176.870 0.117 0.000 1.079 271 L CA 1.781 56.651 54.840 0.049 0.000 0.752 271 L CB -1.366 40.686 42.059 -0.011 0.000 0.906 271 L HN 0.394 nan 8.230 nan 0.000 0.436 272 G N -0.640 108.248 108.800 0.147 0.000 2.442 272 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.219 272 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.219 272 G C 1.542 176.646 174.900 0.340 0.000 1.141 272 G CA 0.818 46.081 45.100 0.270 0.000 0.763 272 G HN 0.523 nan 8.290 nan 0.000 0.554 273 N N 0.381 119.274 118.700 0.323 0.000 2.216 273 N HA -0.095 4.641 4.740 -0.007 0.000 0.183 273 N C 2.262 177.887 175.510 0.193 0.000 1.017 273 N CA 1.062 54.315 53.050 0.338 0.000 0.861 273 N CB -0.166 38.603 38.487 0.471 0.000 0.986 273 N HN 0.457 nan 8.380 nan 0.000 0.428 274 Q N 0.428 120.322 119.800 0.157 0.000 2.096 274 Q HA -0.126 4.210 4.340 -0.007 0.000 0.204 274 Q C 2.259 178.300 176.000 0.068 0.000 0.982 274 Q CA 1.443 57.311 55.803 0.109 0.000 0.850 274 Q CB -0.082 28.713 28.738 0.096 0.000 0.901 274 Q HN 0.486 nan 8.270 nan 0.000 0.422 275 I N 0.195 120.799 120.570 0.057 0.000 2.286 275 I HA -0.258 3.907 4.170 -0.007 0.000 0.248 275 I C 2.254 178.271 176.117 -0.167 0.000 1.115 275 I CA 0.588 61.881 61.300 -0.010 0.000 1.392 275 I CB -0.177 37.863 38.000 0.067 0.000 1.065 275 I HN 0.198 nan 8.210 nan 0.000 0.418 276 L N 0.637 121.695 121.223 -0.275 0.000 2.007 276 L HA 0.070 4.406 4.340 -0.007 0.000 0.205 276 L C 1.511 178.314 176.870 -0.111 0.000 1.073 276 L CA 2.045 56.667 54.840 -0.362 0.000 0.744 276 L CB -0.560 41.325 42.059 -0.290 0.000 0.898 276 L HN 0.143 nan 8.230 nan 0.000 0.435 277 G N -1.138 107.661 108.800 -0.001 0.000 4.988 277 G HA2 0.467 4.422 3.960 -0.007 0.000 0.227 277 G HA3 0.467 4.422 3.960 -0.007 0.000 0.227 277 G C 0.212 175.185 174.900 0.123 0.000 0.955 277 G CA 0.080 45.197 45.100 0.029 0.000 0.784 277 G HN 0.645 nan 8.290 nan 0.000 0.537 278 G N 0.176 109.047 108.800 0.119 0.000 2.783 278 G HA2 0.498 4.453 3.960 -0.007 0.000 0.182 278 G HA3 0.498 4.453 3.960 -0.007 0.000 0.182 278 G C 0.682 175.709 174.900 0.211 0.000 1.516 278 G CA -0.064 45.126 45.100 0.150 0.000 1.079 278 G HN 0.650 nan 8.290 nan 0.000 0.573 279 G N -1.029 107.865 108.800 0.156 0.000 2.356 279 G HA2 0.550 4.505 3.960 -0.007 0.000 0.273 279 G HA3 0.550 4.505 3.960 -0.007 0.000 0.273 279 G C 0.696 175.722 174.900 0.209 0.000 1.213 279 G CA 0.941 46.152 45.100 0.185 0.000 0.955 279 G HN 1.786 nan 8.290 nan 0.000 0.454 280 G N 1.801 110.764 108.800 0.273 0.000 2.344 280 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.215 280 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.215 280 G C 0.432 175.438 174.900 0.178 0.000 1.293 280 G CA 0.297 45.550 45.100 0.254 0.000 1.305 280 G HN 0.668 nan 8.290 nan 0.000 0.484 281 F N 0.431 120.400 119.950 0.033 0.000 2.360 281 F HA 0.369 4.892 4.527 -0.007 0.000 0.295 281 F C 2.578 178.379 175.800 0.002 0.000 0.844 281 F CA 1.090 59.097 58.000 0.012 0.000 1.072 281 F CB 0.198 39.209 39.000 0.018 0.000 1.005 281 F HN 0.608 nan 8.300 nan 0.000 0.727 282 G N 0.285 109.222 108.800 0.229 0.000 2.448 282 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.219 282 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.219 282 G C 0.875 175.815 174.900 0.066 0.000 1.127 282 G CA 1.200 46.373 45.100 0.122 0.000 0.766 282 G HN 0.317 nan 8.290 nan 0.000 0.552 283 T N -1.644 112.940 114.554 0.049 0.000 2.855 283 T HA 0.204 4.550 4.350 -0.007 0.000 0.314 283 T C 1.623 176.303 174.700 -0.033 0.000 1.077 283 T CA -0.411 61.688 62.100 -0.003 0.000 1.095 283 T CB 1.089 69.952 68.868 -0.010 0.000 0.987 283 T HN 0.149 nan 8.240 nan 0.000 0.546 284 R N 0.862 121.318 120.500 -0.073 0.000 2.083 284 R HA 0.036 4.372 4.340 -0.007 0.000 0.237 284 R C 1.293 177.556 176.300 -0.062 0.000 1.137 284 R CA 0.793 56.851 56.100 -0.070 0.000 0.951 284 R CB -1.166 29.054 30.300 -0.132 0.000 0.851 284 R HN 0.616 nan 8.270 nan 0.000 0.434 288 E N 1.943 122.118 120.200 -0.042 0.000 2.072 288 E HA 0.065 4.410 4.350 -0.007 0.000 0.191 288 E C 2.182 178.748 176.600 -0.056 0.000 0.985 288 E CA 1.783 58.161 56.400 -0.037 0.000 0.801 288 E CB -0.348 29.337 29.700 -0.025 0.000 0.750 288 E HN 0.547 nan 8.360 nan 0.000 0.452 289 V N 0.635 120.499 119.914 -0.084 0.000 2.500 289 V HA -0.037 4.079 4.120 -0.007 0.000 0.243 289 V C 2.454 178.470 176.094 -0.130 0.000 1.039 289 V CA 1.444 63.682 62.300 -0.103 0.000 1.053 289 V CB -0.265 31.486 31.823 -0.120 0.000 0.695 289 V HN 0.110 nan 8.190 nan 0.000 0.463 290 R N 0.091 120.495 120.500 -0.159 0.000 2.062 290 R HA -0.006 4.330 4.340 -0.007 0.000 0.218 290 R C 2.390 178.601 176.300 -0.148 0.000 1.161 290 R CA 1.096 57.081 56.100 -0.191 0.000 0.994 290 R CB -0.147 29.989 30.300 -0.273 0.000 0.888 290 R HN 0.545 nan 8.270 nan 0.000 0.442 291 E N 0.940 121.067 120.200 -0.122 0.000 2.017 291 E HA -0.217 4.128 4.350 -0.007 0.000 0.193 291 E C 1.606 178.199 176.600 -0.012 0.000 0.997 291 E CA 1.577 57.956 56.400 -0.034 0.000 0.804 291 E CB 0.119 29.837 29.700 0.030 0.000 0.757 291 E HN 0.275 nan 8.360 nan 0.000 0.448 292 K N -0.429 119.960 120.400 -0.019 0.000 2.167 292 K HA -0.019 4.297 4.320 -0.007 0.000 0.203 292 K C 2.137 178.722 176.600 -0.025 0.000 1.052 292 K CA 0.940 57.220 56.287 -0.012 0.000 0.956 292 K CB 0.121 32.615 32.500 -0.009 0.000 0.735 292 K HN 0.053 nan 8.250 nan 0.000 0.451 293 R N -0.622 119.851 120.500 -0.045 0.000 2.446 293 R HA 0.119 4.454 4.340 -0.007 0.000 0.254 293 R C 0.504 176.760 176.300 -0.074 0.000 0.918 293 R CA 0.363 56.432 56.100 -0.052 0.000 1.069 293 R CB 1.131 31.400 30.300 -0.052 0.000 1.194 293 R HN 0.232 nan 8.270 nan 0.000 0.534 294 G N 2.163 110.906 108.800 -0.095 0.000 2.356 294 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.296 294 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.296 294 G C 0.477 175.272 174.900 -0.175 0.000 1.022 294 G CA 0.279 45.298 45.100 -0.136 0.000 0.961 294 G HN 0.272 nan 8.290 nan 0.000 0.510 295 L N -0.984 120.141 121.223 -0.164 0.000 2.567 295 L HA 0.338 4.673 4.340 -0.007 0.000 0.225 295 L C 1.378 178.123 176.870 -0.207 0.000 1.119 295 L CA 1.087 55.831 54.840 -0.160 0.000 0.871 295 L CB 0.466 42.457 42.059 -0.112 0.000 1.036 295 L HN 0.403 nan 8.230 nan 0.000 0.459 296 T N -3.201 111.195 114.554 -0.264 0.000 2.840 296 T HA 0.282 4.627 4.350 -0.007 0.000 0.317 296 T C -0.497 174.010 174.700 -0.322 0.000 1.401 296 T CA -0.461 61.474 62.100 -0.276 0.000 1.028 296 T CB 0.963 69.723 68.868 -0.180 0.000 1.317 296 T HN -0.106 nan 8.240 nan 0.000 0.495 297 Y N 1.291 121.533 120.300 -0.097 0.000 2.523 297 Y HA 0.509 5.055 4.550 -0.007 0.000 0.279 297 Y C 1.495 177.315 175.900 -0.133 0.000 1.139 297 Y CA 0.408 58.449 58.100 -0.098 0.000 1.296 297 Y CB 0.691 39.124 38.460 -0.045 0.000 1.045 297 Y HN 0.802 nan 8.280 nan 0.000 0.538 298 G N -0.407 108.359 108.800 -0.056 0.000 2.617 298 G HA2 0.428 4.384 3.960 -0.007 0.000 0.305 298 G HA3 0.428 4.384 3.960 -0.007 0.000 0.305 298 G C -2.275 172.362 174.900 -0.438 0.000 1.436 298 G CA -0.521 44.433 45.100 -0.244 0.000 1.036 298 G HN -0.117 nan 8.290 nan 0.000 0.589 299 V N 2.962 122.403 119.914 -0.788 0.000 2.577 299 V HA 0.901 5.016 4.120 -0.007 0.000 0.303 299 V C -1.597 173.959 176.094 -0.896 0.000 1.042 299 V CA -0.833 61.105 62.300 -0.603 0.000 0.872 299 V CB 1.319 32.939 31.823 -0.338 0.000 0.998 299 V HN 0.695 nan 8.190 nan 0.000 0.423 300 Y N 3.386 123.634 120.300 -0.088 0.000 2.545 300 Y HA 0.795 5.341 4.550 -0.007 0.000 0.348 300 Y C 0.234 176.046 175.900 -0.146 0.000 1.002 300 Y CA -0.702 57.343 58.100 -0.093 0.000 1.039 300 Y CB 2.463 40.876 38.460 -0.078 0.000 1.271 300 Y HN 0.636 nan 8.280 nan 0.000 0.467 301 S N 0.297 116.015 115.700 0.030 0.000 2.549 301 S HA 0.931 5.396 4.470 -0.007 0.000 0.280 301 S C -0.737 173.796 174.600 -0.112 0.000 1.109 301 S CA -0.028 58.080 58.200 -0.152 0.000 0.905 301 S CB 1.622 64.791 63.200 -0.052 0.000 1.081 301 S HN 1.245 nan 8.310 nan 0.000 0.477 302 G N 2.049 110.649 108.800 -0.333 0.000 2.411 302 G HA2 0.488 4.444 3.960 -0.007 0.000 0.295 302 G HA3 0.488 4.444 3.960 -0.007 0.000 0.295 302 G C -1.982 172.829 174.900 -0.148 0.000 1.542 302 G CA -0.730 44.315 45.100 -0.092 0.000 0.814 302 G HN 0.517 nan 8.290 nan 0.000 0.557 303 F N 0.332 120.389 119.950 0.178 0.000 2.397 303 F HA 0.640 5.163 4.527 -0.008 0.000 0.331 303 F C 0.951 176.815 175.800 0.107 0.000 1.090 303 F CA -0.265 57.863 58.000 0.214 0.000 1.065 303 F CB 2.673 41.812 39.000 0.231 0.000 1.184 303 F HN 0.248 nan 8.300 nan 0.000 0.499 304 T N 3.356 118.081 114.554 0.285 0.000 3.410 304 T HA 0.288 4.633 4.350 -0.007 0.000 0.328 304 T C -2.425 172.355 174.700 0.133 0.000 1.567 304 T CA -1.187 61.000 62.100 0.146 0.000 1.626 304 T CB 0.349 69.249 68.868 0.054 0.000 0.939 304 T HN 0.175 nan 8.240 nan 0.000 0.656 308 A N 1.182 124.231 122.820 0.382 0.000 2.269 308 A HA 0.723 5.039 4.320 -0.007 0.000 0.327 308 A C -0.746 177.036 177.584 0.330 0.000 1.112 308 A CA -0.518 51.679 52.037 0.266 0.000 0.865 308 A CB 0.689 19.776 19.000 0.144 0.000 1.227 308 A HN 0.327 nan 8.150 nan 0.000 0.498 309 R N 0.264 120.903 120.500 0.232 0.000 2.486 309 R HA 0.146 4.481 4.340 -0.007 0.000 0.304 309 R C 0.730 177.260 176.300 0.382 0.000 0.913 309 R CA 0.741 56.986 56.100 0.242 0.000 1.124 309 R CB -0.158 30.247 30.300 0.176 0.000 0.891 309 R HN 0.772 nan 8.270 nan 0.000 0.410 310 G N 4.315 113.305 108.800 0.317 0.000 2.502 310 G HA2 0.405 4.361 3.960 -0.007 0.000 0.305 310 G HA3 0.405 4.361 3.960 -0.007 0.000 0.305 310 G C -2.322 172.785 174.900 0.344 0.000 1.190 310 G CA -1.201 44.094 45.100 0.325 0.000 0.933 310 G HN 0.373 nan 8.290 nan 0.000 0.503 311 P HA 0.355 nan 4.420 nan 0.000 0.279 311 P C -1.164 176.240 177.300 0.174 0.000 1.252 311 P CA -0.393 62.841 63.100 0.222 0.000 0.811 311 P CB 1.673 33.488 31.700 0.192 0.000 1.035 315 N N 7.268 125.882 118.700 -0.143 0.000 2.242 315 N HA 0.842 5.578 4.740 -0.007 0.000 0.292 315 N C -1.708 173.763 175.510 -0.065 0.000 1.125 315 N CA -0.708 52.290 53.050 -0.087 0.000 0.783 315 N CB 3.285 41.739 38.487 -0.056 0.000 1.558 315 N HN 0.456 nan 8.380 nan 0.000 0.472 316 L N -2.520 118.666 121.223 -0.060 0.000 2.947 316 L HA 0.549 4.885 4.340 -0.007 0.000 0.267 316 L C -1.548 175.297 176.870 -0.042 0.000 1.004 316 L CA -0.647 54.155 54.840 -0.064 0.000 0.937 316 L CB 0.762 42.751 42.059 -0.116 0.000 1.496 316 L HN 0.874 nan 8.230 nan 0.000 0.409 317 Q N 0.593 120.374 119.800 -0.032 0.000 2.375 317 Q HA 0.844 5.180 4.340 -0.007 0.000 0.271 317 Q C -1.079 174.901 176.000 -0.032 0.000 1.074 317 Q CA -0.078 55.717 55.803 -0.014 0.000 0.808 317 Q CB 2.501 31.250 28.738 0.018 0.000 1.327 317 Q HN 1.075 nan 8.270 nan 0.000 0.441 318 T N -0.331 114.208 114.554 -0.026 0.000 2.787 318 T HA 0.549 4.895 4.350 -0.007 0.000 0.297 318 T C -0.732 173.956 174.700 -0.020 0.000 1.221 318 T CA -1.139 60.932 62.100 -0.048 0.000 1.006 318 T CB 1.056 69.889 68.868 -0.058 0.000 1.328 318 T HN 0.499 nan 8.240 nan 0.000 0.509 319 R N 0.680 121.160 120.500 -0.033 0.000 2.522 319 R HA 0.414 4.749 4.340 -0.007 0.000 0.284 319 R C 1.685 177.985 176.300 0.001 0.000 1.032 319 R CA 0.418 56.511 56.100 -0.010 0.000 1.049 319 R CB 0.131 30.418 30.300 -0.023 0.000 0.956 319 R HN 0.932 nan 8.270 nan 0.000 0.422 320 A N 3.895 126.728 122.820 0.022 0.000 1.948 320 A HA -0.231 4.085 4.320 -0.007 0.000 0.220 320 A C 0.896 178.486 177.584 0.010 0.000 1.177 320 A CA 1.732 53.786 52.037 0.029 0.000 0.636 320 A CB -0.470 18.559 19.000 0.048 0.000 0.815 320 A HN 0.835 nan 8.150 nan 0.000 0.449 324 E N 2.005 122.192 120.200 -0.021 0.000 2.077 324 E HA -0.011 4.334 4.350 -0.007 0.000 0.193 324 E C 2.001 178.590 176.600 -0.018 0.000 0.989 324 E CA 1.601 57.988 56.400 -0.022 0.000 0.800 324 E CB -0.836 28.848 29.700 -0.027 0.000 0.746 324 E HN 0.657 nan 8.360 nan 0.000 0.452 325 G N -0.381 108.407 108.800 -0.019 0.000 2.408 325 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.217 325 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.217 325 G C 1.592 176.480 174.900 -0.020 0.000 1.150 325 G CA 1.208 46.297 45.100 -0.018 0.000 0.776 325 G HN 0.270 nan 8.290 nan 0.000 0.542 326 T N 1.090 115.628 114.554 -0.027 0.000 2.867 326 T HA -0.074 4.271 4.350 -0.007 0.000 0.268 326 T C 2.214 176.897 174.700 -0.028 0.000 1.057 326 T CA 0.977 63.057 62.100 -0.034 0.000 1.136 326 T CB -0.116 68.724 68.868 -0.046 0.000 0.874 326 T HN 0.134 nan 8.240 nan 0.000 0.466 327 L N 1.312 122.521 121.223 -0.023 0.000 2.017 327 L HA -0.003 4.333 4.340 -0.007 0.000 0.208 327 L C 2.190 179.056 176.870 -0.007 0.000 1.073 327 L CA 1.804 56.633 54.840 -0.019 0.000 0.745 327 L CB -0.421 41.629 42.059 -0.014 0.000 0.894 327 L HN 0.059 nan 8.230 nan 0.000 0.432 328 K N -0.868 119.530 120.400 -0.002 0.000 2.097 328 K HA -0.190 4.126 4.320 -0.007 0.000 0.206 328 K C 2.006 178.616 176.600 0.015 0.000 1.049 328 K CA 1.552 57.844 56.287 0.009 0.000 0.933 328 K CB -0.476 32.026 32.500 0.005 0.000 0.717 328 K HN 0.254 nan 8.250 nan 0.000 0.442 329 L N 0.994 122.219 121.223 0.004 0.000 2.017 329 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 329 L C 2.004 178.885 176.870 0.018 0.000 1.073 329 L CA 1.521 56.364 54.840 0.006 0.000 0.745 329 L CB -0.383 41.669 42.059 -0.012 0.000 0.894 329 L HN -0.108 nan 8.230 nan 0.000 0.432 330 V N -0.271 119.646 119.914 0.006 0.000 2.343 330 V HA -0.334 3.781 4.120 -0.007 0.000 0.247 330 V C 2.607 178.744 176.094 0.072 0.000 1.051 330 V CA 2.087 64.395 62.300 0.014 0.000 1.036 330 V CB -0.693 31.112 31.823 -0.029 0.000 0.654 330 V HN 0.579 nan 8.190 nan 0.000 0.451 331 Q N -0.603 119.237 119.800 0.067 0.000 2.084 331 Q HA -0.217 4.118 4.340 -0.007 0.000 0.202 331 Q C 2.058 178.154 176.000 0.160 0.000 0.978 331 Q CA 1.722 57.599 55.803 0.124 0.000 0.844 331 Q CB -0.209 28.577 28.738 0.080 0.000 0.898 331 Q HN 0.632 nan 8.270 nan 0.000 0.426 332 D N -0.093 120.367 120.400 0.100 0.000 2.117 332 D HA -0.115 4.521 4.640 -0.007 0.000 0.198 332 D C 1.996 178.358 176.300 0.103 0.000 0.982 332 D CA 0.851 54.901 54.000 0.085 0.000 0.828 332 D CB -0.178 40.652 40.800 0.050 0.000 0.967 332 D HN 0.032 nan 8.370 nan 0.000 0.464 333 V N 0.952 120.932 119.914 0.109 0.000 2.332 333 V HA -0.240 3.875 4.120 -0.007 0.000 0.248 333 V C 2.174 178.387 176.094 0.197 0.000 1.055 333 V CA 1.279 63.649 62.300 0.117 0.000 1.038 333 V CB -0.520 31.352 31.823 0.081 0.000 0.651 333 V HN 0.079 nan 8.190 nan 0.000 0.450 334 F N 1.319 121.315 119.950 0.076 0.000 2.113 334 F HA -0.091 4.431 4.527 -0.007 0.000 0.297 334 F C 2.274 178.151 175.800 0.128 0.000 1.103 334 F CA 1.256 59.331 58.000 0.124 0.000 1.248 334 F CB -0.693 38.372 39.000 0.109 0.000 0.999 334 F HN 0.073 nan 8.300 nan 0.000 0.475 335 A N -0.001 122.876 122.820 0.095 0.000 1.883 335 A HA -0.270 4.046 4.320 -0.007 0.000 0.217 335 A C 2.266 179.816 177.584 -0.057 0.000 1.186 335 A CA 1.890 53.909 52.037 -0.031 0.000 0.624 335 A CB -1.163 17.865 19.000 0.047 0.000 0.822 335 A HN 0.572 nan 8.150 nan 0.000 0.444 336 E N -1.761 118.448 120.200 0.016 0.000 2.077 336 E HA -0.259 4.087 4.350 -0.007 0.000 0.193 336 E C 1.868 178.481 176.600 0.022 0.000 0.989 336 E CA 1.544 57.955 56.400 0.019 0.000 0.800 336 E CB -0.352 29.378 29.700 0.051 0.000 0.746 336 E HN 0.677 nan 8.360 nan 0.000 0.452 337 Y N 1.199 121.446 120.300 -0.089 0.000 2.145 337 Y HA -0.168 4.377 4.550 -0.007 0.000 0.286 337 Y C 1.963 177.769 175.900 -0.158 0.000 1.145 337 Y CA 1.603 59.646 58.100 -0.095 0.000 1.148 337 Y CB -0.275 38.148 38.460 -0.060 0.000 0.981 337 Y HN 0.044 nan 8.280 nan 0.000 0.507 338 L N 0.055 121.074 121.223 -0.340 0.000 2.141 338 L HA -0.203 4.132 4.340 -0.007 0.000 0.209 338 L C 2.550 179.245 176.870 -0.291 0.000 1.094 338 L CA 1.754 56.342 54.840 -0.419 0.000 0.763 338 L CB -0.516 41.264 42.059 -0.465 0.000 0.908 338 L HN 0.165 nan 8.230 nan 0.000 0.437 339 K N 0.304 120.581 120.400 -0.204 0.000 2.001 339 K HA -0.122 4.194 4.320 -0.007 0.000 0.208 339 K C 1.685 178.205 176.600 -0.133 0.000 1.048 339 K CA 1.560 57.764 56.287 -0.139 0.000 0.932 339 K CB 0.138 32.585 32.500 -0.088 0.000 0.715 339 K HN 0.280 nan 8.250 nan 0.000 0.437 340 N N -0.156 118.468 118.700 -0.126 0.000 2.356 340 N HA 0.085 4.820 4.740 -0.007 0.000 0.178 340 N C 0.670 176.092 175.510 -0.147 0.000 1.075 340 N CA 0.884 53.873 53.050 -0.102 0.000 0.889 340 N CB 0.727 39.187 38.487 -0.046 0.000 0.999 340 N HN 0.409 nan 8.380 nan 0.000 0.464 341 G N 1.950 110.579 108.800 -0.285 0.000 2.750 341 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.228 341 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.228 341 G C -2.840 171.948 174.900 -0.187 0.000 1.367 341 G CA -0.614 44.243 45.100 -0.403 0.000 0.871 341 G HN 0.154 nan 8.290 nan 0.000 0.560 342 P HA 0.435 nan 4.420 nan 0.000 0.278 342 P C 0.413 177.748 177.300 0.058 0.000 1.258 342 P CA 0.369 63.550 63.100 0.137 0.000 0.811 342 P CB 1.143 32.956 31.700 0.189 0.000 1.063 343 T N -2.092 112.505 114.554 0.071 0.000 2.902 343 T HA 0.129 4.475 4.350 -0.007 0.000 0.280 343 T C 1.262 175.981 174.700 0.031 0.000 0.992 343 T CA -0.248 61.874 62.100 0.038 0.000 1.015 343 T CB 0.827 69.718 68.868 0.038 0.000 1.044 343 T HN 0.244 nan 8.240 nan 0.000 0.520 344 Q N 0.516 120.326 119.800 0.017 0.000 2.170 344 Q HA -0.091 4.245 4.340 -0.007 0.000 0.203 344 Q C 2.162 178.172 176.000 0.016 0.000 0.976 344 Q CA 1.733 57.543 55.803 0.011 0.000 0.858 344 Q CB -0.323 28.417 28.738 0.004 0.000 0.907 344 Q HN 0.818 nan 8.270 nan 0.000 0.433 345 K N -0.021 120.390 120.400 0.019 0.000 2.057 345 K HA -0.163 4.153 4.320 -0.007 0.000 0.206 345 K C 1.664 178.280 176.600 0.027 0.000 1.050 345 K CA 1.503 57.802 56.287 0.020 0.000 0.935 345 K CB -0.010 32.502 32.500 0.020 0.000 0.715 345 K HN 0.302 nan 8.250 nan 0.000 0.439 346 E N 0.689 120.912 120.200 0.039 0.000 2.072 346 E HA -0.198 4.147 4.350 -0.007 0.000 0.191 346 E C 2.026 178.656 176.600 0.050 0.000 0.985 346 E CA 0.918 57.348 56.400 0.051 0.000 0.801 346 E CB -0.093 29.653 29.700 0.077 0.000 0.750 346 E HN 0.173 nan 8.360 nan 0.000 0.452 347 L N 1.778 123.029 121.223 0.046 0.000 2.017 347 L HA -0.193 4.142 4.340 -0.007 0.000 0.208 347 L C 1.579 178.460 176.870 0.018 0.000 1.073 347 L CA 1.928 56.789 54.840 0.034 0.000 0.745 347 L CB -0.374 41.698 42.059 0.022 0.000 0.894 347 L HN -0.018 nan 8.230 nan 0.000 0.432 348 D N -0.139 120.269 120.400 0.013 0.000 2.092 348 D HA -0.197 4.439 4.640 -0.007 0.000 0.193 348 D C 1.793 178.098 176.300 0.009 0.000 0.994 348 D CA 1.648 55.651 54.000 0.005 0.000 0.828 348 D CB -0.362 40.440 40.800 0.004 0.000 0.963 348 D HN 0.419 nan 8.370 nan 0.000 0.450 349 D N 0.719 121.129 120.400 0.016 0.000 2.149 349 D HA -0.133 4.502 4.640 -0.007 0.000 0.198 349 D C 1.982 178.295 176.300 0.022 0.000 0.990 349 D CA 1.156 55.167 54.000 0.019 0.000 0.839 349 D CB -0.228 40.587 40.800 0.024 0.000 0.948 349 D HN 0.162 nan 8.370 nan 0.000 0.460 350 A N 1.199 124.035 122.820 0.026 0.000 1.877 350 A HA -0.201 4.115 4.320 -0.007 0.000 0.216 350 A C 2.110 179.703 177.584 0.015 0.000 1.186 350 A CA 1.412 53.467 52.037 0.030 0.000 0.620 350 A CB -0.328 18.696 19.000 0.040 0.000 0.822 350 A HN 0.142 nan 8.150 nan 0.000 0.443 351 K N -0.513 119.886 120.400 -0.001 0.000 2.057 351 K HA -0.108 4.207 4.320 -0.007 0.000 0.206 351 K C 2.283 178.877 176.600 -0.010 0.000 1.050 351 K CA 1.400 57.675 56.287 -0.020 0.000 0.935 351 K CB -0.192 32.289 32.500 -0.031 0.000 0.715 351 K HN 0.421 nan 8.250 nan 0.000 0.439 352 R N 0.842 121.341 120.500 -0.001 0.000 2.081 352 R HA -0.159 4.177 4.340 -0.007 0.000 0.235 352 R C 2.278 178.584 176.300 0.011 0.000 1.131 352 R CA 1.435 57.537 56.100 0.003 0.000 0.960 352 R CB -0.219 30.084 30.300 0.004 0.000 0.856 352 R HN 0.192 nan 8.270 nan 0.000 0.436 353 E N 1.084 121.295 120.200 0.018 0.000 2.051 353 E HA -0.187 4.159 4.350 -0.007 0.000 0.192 353 E C 1.834 178.453 176.600 0.033 0.000 0.991 353 E CA 0.890 57.307 56.400 0.028 0.000 0.799 353 E CB -0.116 29.606 29.700 0.037 0.000 0.748 353 E HN 0.122 nan 8.360 nan 0.000 0.449 354 L N 0.254 121.496 121.223 0.032 0.000 2.046 354 L HA -0.068 4.268 4.340 -0.007 0.000 0.208 354 L C 2.150 179.042 176.870 0.037 0.000 1.077 354 L CA 2.073 56.940 54.840 0.045 0.000 0.747 354 L CB -0.771 41.305 42.059 0.029 0.000 0.896 354 L HN 0.192 nan 8.230 nan 0.000 0.432 355 A N -0.604 122.224 122.820 0.014 0.000 2.084 355 A HA -0.099 4.216 4.320 -0.007 0.000 0.221 355 A C 1.787 179.383 177.584 0.020 0.000 1.161 355 A CA 1.377 53.420 52.037 0.010 0.000 0.653 355 A CB -1.390 17.609 19.000 -0.001 0.000 0.802 355 A HN 0.525 nan 8.150 nan 0.000 0.457 356 G N -0.293 108.521 108.800 0.024 0.000 3.939 356 G HA2 0.491 4.447 3.960 -0.007 0.000 0.268 356 G HA3 0.491 4.447 3.960 -0.007 0.000 0.268 356 G C -0.047 174.872 174.900 0.032 0.000 1.172 356 G CA 0.672 45.786 45.100 0.024 0.000 1.614 356 G HN 1.255 nan 8.290 nan 0.000 0.639 364 S N 1.126 116.828 115.700 0.004 0.000 2.593 364 S HA 0.229 4.695 4.470 -0.007 0.000 0.269 364 S C 0.783 175.386 174.600 0.005 0.000 1.334 364 S CA 0.068 58.270 58.200 0.003 0.000 1.015 364 S CB 0.445 63.644 63.200 -0.003 0.000 0.912 364 S HN 0.640 nan 8.310 nan 0.000 0.541 365 N N 1.592 120.298 118.700 0.010 0.000 2.137 365 N HA -0.131 4.605 4.740 -0.007 0.000 0.190 365 N C 1.976 177.492 175.510 0.009 0.000 1.017 365 N CA 1.672 54.735 53.050 0.021 0.000 0.859 365 N CB -1.300 37.210 38.487 0.039 0.000 1.002 365 N HN 0.816 nan 8.380 nan 0.000 0.428 366 A N 1.567 124.383 122.820 -0.006 0.000 1.858 366 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 366 A C 1.895 179.469 177.584 -0.015 0.000 1.190 366 A CA 1.716 53.741 52.037 -0.019 0.000 0.617 366 A CB -0.601 18.382 19.000 -0.029 0.000 0.827 366 A HN 0.166 nan 8.150 nan 0.000 0.443 367 D N -0.155 120.239 120.400 -0.011 0.000 2.123 367 D HA -0.126 4.510 4.640 -0.007 0.000 0.196 367 D C 1.950 178.249 176.300 -0.001 0.000 0.992 367 D CA 1.350 55.346 54.000 -0.007 0.000 0.833 367 D CB -0.256 40.543 40.800 -0.002 0.000 0.954 367 D HN 0.531 nan 8.370 nan 0.000 0.455 368 I N 0.444 121.015 120.570 0.003 0.000 2.163 368 I HA -0.196 3.970 4.170 -0.007 0.000 0.240 368 I C 2.607 178.727 176.117 0.004 0.000 1.081 368 I CA 0.504 61.808 61.300 0.006 0.000 1.353 368 I CB -0.223 37.778 38.000 0.003 0.000 1.054 368 I HN -0.131 nan 8.210 nan 0.000 0.407 369 V N 1.225 121.141 119.914 0.004 0.000 2.568 369 V HA -0.214 3.902 4.120 -0.007 0.000 0.253 369 V C 2.308 178.393 176.094 -0.014 0.000 1.072 369 V CA 2.276 64.578 62.300 0.003 0.000 1.084 369 V CB -0.769 31.062 31.823 0.014 0.000 0.676 369 V HN 0.557 nan 8.190 nan 0.000 0.469 370 G N -1.458 107.331 108.800 -0.018 0.000 2.402 370 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.216 370 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.216 370 G C 1.438 176.322 174.900 -0.026 0.000 1.162 370 G CA 0.648 45.729 45.100 -0.031 0.000 0.777 370 G HN 0.501 nan 8.290 nan 0.000 0.539 371 Q N 0.118 119.915 119.800 -0.006 0.000 2.119 371 Q HA 0.102 4.437 4.340 -0.007 0.000 0.201 371 Q C 2.774 178.772 176.000 -0.003 0.000 0.972 371 Q CA 0.552 56.364 55.803 0.014 0.000 0.847 371 Q CB -0.436 28.337 28.738 0.059 0.000 0.903 371 Q HN 0.478 nan 8.270 nan 0.000 0.433 372 L N -0.226 120.993 121.223 -0.007 0.000 2.083 372 L HA -0.130 4.206 4.340 -0.007 0.000 0.209 372 L C 2.297 179.139 176.870 -0.047 0.000 1.083 372 L CA 1.223 56.049 54.840 -0.023 0.000 0.752 372 L CB -0.914 41.132 42.059 -0.021 0.000 0.899 372 L HN 0.281 nan 8.230 nan 0.000 0.433 373 G N -0.069 108.701 108.800 -0.050 0.000 2.421 373 G HA2 -0.115 3.840 3.960 -0.007 0.000 0.216 373 G HA3 -0.115 3.840 3.960 -0.007 0.000 0.216 373 G C 0.965 175.830 174.900 -0.058 0.000 1.171 373 G CA 0.643 45.702 45.100 -0.069 0.000 0.775 373 G HN 0.455 nan 8.290 nan 0.000 0.543 377 F N 1.438 121.221 119.950 -0.280 0.000 2.134 377 F HA 0.144 4.667 4.527 -0.007 0.000 0.299 377 F C 1.901 177.404 175.800 -0.495 0.000 1.097 377 F CA 1.415 59.158 58.000 -0.428 0.000 1.264 377 F CB 0.179 38.816 39.000 -0.606 0.000 1.001 377 F HN 0.162 nan 8.300 nan 0.000 0.479 378 Y N 0.048 120.296 120.300 -0.087 0.000 2.468 378 Y HA 0.204 4.749 4.550 -0.007 0.000 0.268 378 Y C 0.938 176.728 175.900 -0.183 0.000 1.177 378 Y CA -0.213 57.785 58.100 -0.171 0.000 1.265 378 Y CB -0.902 37.482 38.460 -0.128 0.000 1.103 378 Y HN 0.034 nan 8.280 nan 0.000 0.522 379 N N 1.305 119.951 118.700 -0.090 0.000 2.714 379 N HA -0.198 4.538 4.740 -0.007 0.000 0.253 379 N C -0.816 174.662 175.510 -0.053 0.000 1.024 379 N CA 0.498 53.501 53.050 -0.079 0.000 0.726 379 N CB -1.105 37.333 38.487 -0.082 0.000 0.908 379 N HN 0.352 nan 8.380 nan 0.000 0.542 380 L N 0.271 121.445 121.223 -0.081 0.000 2.439 380 L HA 0.485 4.820 4.340 -0.007 0.000 0.259 380 L C -1.306 175.561 176.870 -0.004 0.000 1.129 380 L CA -1.623 53.165 54.840 -0.086 0.000 0.803 380 L CB -0.016 41.852 42.059 -0.317 0.000 1.161 380 L HN 0.007 nan 8.230 nan 0.000 0.462 381 P HA 0.061 nan 4.420 nan 0.000 0.269 381 P C 0.732 178.095 177.300 0.106 0.000 1.209 381 P CA -0.220 62.934 63.100 0.089 0.000 0.776 381 P CB 0.622 32.394 31.700 0.119 0.000 0.876 382 L N 0.986 122.253 121.223 0.073 0.000 2.265 382 L HA -0.157 4.178 4.340 -0.007 0.000 0.215 382 L C 1.920 178.845 176.870 0.092 0.000 1.117 382 L CA 1.594 56.476 54.840 0.069 0.000 0.782 382 L CB -0.381 41.709 42.059 0.051 0.000 0.914 382 L HN 0.443 nan 8.230 nan 0.000 0.441 383 S N -1.522 114.238 115.700 0.099 0.000 2.593 383 S HA -0.109 4.357 4.470 -0.007 0.000 0.217 383 S C 1.686 176.356 174.600 0.117 0.000 0.966 383 S CA -0.279 57.974 58.200 0.088 0.000 0.914 383 S CB -0.243 62.994 63.200 0.063 0.000 0.776 383 S HN 0.455 nan 8.310 nan 0.000 0.523 384 Y N 2.451 122.776 120.300 0.042 0.000 2.029 384 Y HA -0.328 4.217 4.550 -0.007 0.000 0.269 384 Y C 1.604 177.565 175.900 0.102 0.000 1.201 384 Y CA 2.381 60.516 58.100 0.058 0.000 1.115 384 Y CB -0.672 37.800 38.460 0.020 0.000 0.945 384 Y HN 0.334 nan 8.280 nan 0.000 0.497 385 L N -0.529 120.686 121.223 -0.013 0.000 1.989 385 L HA -0.252 4.083 4.340 -0.007 0.000 0.211 385 L C 2.436 179.291 176.870 -0.025 0.000 1.071 385 L CA 1.998 56.798 54.840 -0.067 0.000 0.749 385 L CB -0.724 41.363 42.059 0.047 0.000 0.890 385 L HN 0.186 nan 8.230 nan 0.000 0.431 386 E N 0.121 120.323 120.200 0.004 0.000 2.077 386 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 386 E C 1.897 178.491 176.600 -0.009 0.000 0.989 386 E CA 1.156 57.560 56.400 0.006 0.000 0.800 386 E CB -0.190 29.517 29.700 0.012 0.000 0.746 386 E HN 0.367 nan 8.360 nan 0.000 0.452 387 D N -0.312 120.082 120.400 -0.010 0.000 2.182 387 D HA -0.142 4.494 4.640 -0.007 0.000 0.201 387 D C 0.761 177.044 176.300 -0.028 0.000 0.986 387 D CA 0.557 54.552 54.000 -0.009 0.000 0.847 387 D CB -0.215 40.600 40.800 0.026 0.000 0.942 387 D HN 0.073 nan 8.370 nan 0.000 0.467 391 Q N 0.740 120.458 119.800 -0.137 0.000 2.181 391 Q HA -0.051 4.284 4.340 -0.007 0.000 0.205 391 Q C 1.134 177.022 176.000 -0.186 0.000 0.980 391 Q CA 2.131 57.855 55.803 -0.132 0.000 0.862 391 Q CB 0.020 28.695 28.738 -0.105 0.000 0.905 391 Q HN 0.287 nan 8.270 nan 0.000 0.429 392 S N 0.194 115.708 115.700 -0.309 0.000 2.447 392 S HA -0.076 4.390 4.470 -0.007 0.000 0.233 392 S C 1.393 175.873 174.600 -0.200 0.000 1.006 392 S CA 0.789 58.785 58.200 -0.340 0.000 0.957 392 S CB 0.100 62.945 63.200 -0.591 0.000 0.773 392 S HN 0.398 nan 8.310 nan 0.000 0.507 393 Q N 0.035 119.745 119.800 -0.150 0.000 2.317 393 Q HA 0.224 4.560 4.340 -0.007 0.000 0.220 393 Q C 1.261 177.217 176.000 -0.072 0.000 0.873 393 Q CA 0.133 55.879 55.803 -0.096 0.000 0.936 393 Q CB 0.153 28.843 28.738 -0.080 0.000 1.105 393 Q HN 0.573 nan 8.270 nan 0.000 0.520 394 E N 0.692 120.845 120.200 -0.079 0.000 2.170 394 E HA 0.069 4.415 4.350 -0.007 0.000 0.191 394 E C 0.311 176.879 176.600 -0.054 0.000 0.981 394 E CA -0.061 56.304 56.400 -0.059 0.000 0.830 394 E CB 0.309 29.975 29.700 -0.058 0.000 0.775 394 E HN 0.233 nan 8.360 nan 0.000 0.470 395 L N 2.185 123.368 121.223 -0.066 0.000 2.543 395 L HA -0.049 4.287 4.340 -0.007 0.000 0.285 395 L C 0.907 177.753 176.870 -0.040 0.000 1.236 395 L CA 0.272 55.079 54.840 -0.054 0.000 0.871 395 L CB -0.024 41.996 42.059 -0.065 0.000 1.121 395 L HN 0.133 nan 8.230 nan 0.000 0.501 396 T N -1.483 113.051 114.554 -0.033 0.000 2.952 396 T HA 0.365 4.711 4.350 -0.007 0.000 0.286 396 T C 1.200 175.884 174.700 -0.027 0.000 1.024 396 T CA -0.404 61.679 62.100 -0.028 0.000 1.029 396 T CB 1.702 70.555 68.868 -0.026 0.000 1.094 396 T HN 0.393 nan 8.240 nan 0.000 0.515 397 V N -0.944 118.956 119.914 -0.023 0.000 2.469 397 V HA -0.087 4.028 4.120 -0.007 0.000 0.251 397 V C 2.238 178.305 176.094 -0.044 0.000 1.064 397 V CA 2.049 64.333 62.300 -0.026 0.000 1.066 397 V CB -1.301 30.510 31.823 -0.020 0.000 0.667 397 V HN 1.020 nan 8.190 nan 0.000 0.461 398 E N -0.034 120.141 120.200 -0.042 0.000 2.216 398 E HA -0.174 4.171 4.350 -0.007 0.000 0.192 398 E C 2.332 178.902 176.600 -0.051 0.000 0.988 398 E CA 0.935 57.305 56.400 -0.050 0.000 0.834 398 E CB -0.066 29.609 29.700 -0.041 0.000 0.772 398 E HN 0.781 nan 8.360 nan 0.000 0.479 399 Q N -0.346 119.430 119.800 -0.041 0.000 2.083 399 Q HA -0.091 4.245 4.340 -0.007 0.000 0.198 399 Q C 2.267 178.244 176.000 -0.038 0.000 0.969 399 Q CA 1.243 57.025 55.803 -0.036 0.000 0.838 399 Q CB 0.270 28.990 28.738 -0.030 0.000 0.900 399 Q HN 0.190 nan 8.270 nan 0.000 0.436 400 V N 1.408 121.299 119.914 -0.039 0.000 2.295 400 V HA -0.276 3.840 4.120 -0.007 0.000 0.246 400 V C 2.253 178.306 176.094 -0.069 0.000 1.049 400 V CA 1.921 64.201 62.300 -0.033 0.000 1.024 400 V CB -0.481 31.336 31.823 -0.011 0.000 0.648 400 V HN 0.297 nan 8.190 nan 0.000 0.447 401 K N 0.144 120.478 120.400 -0.111 0.000 2.057 401 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 401 K C 2.195 178.713 176.600 -0.137 0.000 1.049 401 K CA 1.494 57.675 56.287 -0.176 0.000 0.931 401 K CB -0.323 32.071 32.500 -0.177 0.000 0.714 401 K HN 0.430 nan 8.250 nan 0.000 0.440 402 A N 1.238 124.000 122.820 -0.097 0.000 1.902 402 A HA 0.044 4.359 4.320 -0.007 0.000 0.217 402 A C 1.375 178.909 177.584 -0.084 0.000 1.181 402 A CA 1.320 53.304 52.037 -0.088 0.000 0.623 402 A CB -0.756 18.204 19.000 -0.068 0.000 0.818 402 A HN 0.484 nan 8.150 nan 0.000 0.443 406 K N 0.596 120.885 120.400 -0.185 0.000 2.155 406 K HA 0.028 4.344 4.320 -0.007 0.000 0.203 406 K C 0.693 177.032 176.600 -0.435 0.000 1.052 406 K CA 1.234 57.321 56.287 -0.335 0.000 0.948 406 K CB 0.112 32.330 32.500 -0.470 0.000 0.728 406 K HN 0.312 nan 8.250 nan 0.000 0.448 407 H N -0.918 118.159 119.070 0.012 0.000 2.827 407 H HA 0.263 4.815 4.556 -0.007 0.000 0.269 407 H C -0.139 175.239 175.328 0.082 0.000 1.031 407 H CA 0.073 56.156 56.048 0.058 0.000 1.202 407 H CB 0.693 30.498 29.762 0.072 0.000 1.511 407 H HN 0.052 nan 8.280 nan 0.000 0.517 408 L N 0.841 122.130 121.223 0.110 0.000 2.371 408 L HA 0.407 4.742 4.340 -0.007 0.000 0.262 408 L C -0.173 176.727 176.870 0.050 0.000 1.006 408 L CA -0.809 54.083 54.840 0.087 0.000 0.818 408 L CB 2.596 44.681 42.059 0.043 0.000 1.354 408 L HN -0.013 nan 8.230 nan 0.000 0.415 409 N N 0.125 118.890 118.700 0.108 0.000 2.369 409 N HA 0.185 4.920 4.740 -0.007 0.000 0.287 409 N C 0.325 175.932 175.510 0.163 0.000 1.067 409 N CA -0.366 52.730 53.050 0.076 0.000 0.888 409 N CB 2.731 41.248 38.487 0.050 0.000 1.616 409 N HN 0.457 nan 8.380 nan 0.000 0.482 410 V N -0.151 119.844 119.914 0.136 0.000 2.688 410 V HA -0.045 4.070 4.120 -0.007 0.000 0.256 410 V C 0.721 176.902 176.094 0.145 0.000 1.084 410 V CA 1.529 63.955 62.300 0.210 0.000 1.103 410 V CB -0.239 31.661 31.823 0.129 0.000 0.688 410 V HN 0.540 nan 8.190 nan 0.000 0.480 411 D N 0.065 120.519 120.400 0.091 0.000 2.325 411 D HA 0.172 4.808 4.640 -0.007 0.000 0.225 411 D C 0.692 177.027 176.300 0.058 0.000 1.096 411 D CA 0.265 54.303 54.000 0.063 0.000 0.844 411 D CB 0.370 41.194 40.800 0.040 0.000 0.925 411 D HN 0.535 nan 8.370 nan 0.000 0.513 415 I N 4.351 124.915 120.570 -0.011 0.000 2.474 415 I HA 0.777 4.943 4.170 -0.007 0.000 0.294 415 I C -0.846 175.272 176.117 0.002 0.000 1.005 415 I CA -1.105 60.187 61.300 -0.014 0.000 1.113 415 I CB 2.220 40.215 38.000 -0.009 0.000 1.289 415 I HN 0.316 nan 8.210 nan 0.000 0.436 416 V N 4.277 124.189 119.914 -0.003 0.000 2.623 416 V HA 0.437 4.552 4.120 -0.007 0.000 0.304 416 V C -0.299 175.805 176.094 0.017 0.000 1.054 416 V CA -0.501 61.806 62.300 0.011 0.000 0.882 416 V CB 2.099 33.919 31.823 -0.005 0.000 1.002 416 V HN 0.880 nan 8.190 nan 0.000 0.424 417 S N 3.058 118.796 115.700 0.064 0.000 2.568 417 S HA 0.953 5.418 4.470 -0.007 0.000 0.302 417 S C -0.421 174.197 174.600 0.030 0.000 1.082 417 S CA -0.459 57.799 58.200 0.096 0.000 1.009 417 S CB 2.277 65.600 63.200 0.206 0.000 1.069 417 S HN 1.481 nan 8.310 nan 0.000 0.500 418 A N 1.082 123.900 122.820 -0.003 0.000 2.457 418 A HA 0.910 5.225 4.320 -0.007 0.000 0.283 418 A C 0.168 177.769 177.584 0.028 0.000 1.166 418 A CA -0.139 51.841 52.037 -0.095 0.000 0.740 418 A CB 0.589 19.508 19.000 -0.135 0.000 1.181 418 A HN 1.879 nan 8.150 nan 0.000 0.446 419 G N 1.907 110.772 108.800 0.109 0.000 2.321 419 G HA2 0.661 4.616 3.960 -0.007 0.000 0.296 419 G HA3 0.661 4.616 3.960 -0.007 0.000 0.296 419 G C -3.562 171.510 174.900 0.287 0.000 1.287 419 G CA -0.512 44.731 45.100 0.239 0.000 0.846 419 G HN 0.488 nan 8.290 nan 0.000 0.508 420 P HA 0.340 nan 4.420 nan 0.000 0.277 420 P C -0.413 176.980 177.300 0.154 0.000 1.240 420 P CA 0.099 63.300 63.100 0.168 0.000 0.798 420 P CB 1.300 33.051 31.700 0.085 0.000 0.979 421 T N 1.829 116.451 114.554 0.113 0.000 2.727 421 T HA 0.405 4.751 4.350 -0.007 0.000 0.298 421 T C 0.321 175.022 174.700 0.001 0.000 0.942 421 T CA -0.159 61.941 62.100 0.000 0.000 0.997 421 T CB -0.167 68.692 68.868 -0.014 0.000 0.917 421 T HN 0.331 nan 8.240 nan 0.000 0.487 422 V N 0.544 120.451 119.914 -0.013 0.000 3.167 422 V HA 0.990 5.106 4.120 -0.007 0.000 0.310 422 V C 0.004 176.088 176.094 -0.017 0.000 1.207 422 V CA -1.849 60.447 62.300 -0.007 0.000 1.059 422 V CB 1.291 33.117 31.823 0.005 0.000 1.079 422 V HN 0.830 nan 8.190 nan 0.000 0.446 423 A N 1.204 124.017 122.820 -0.012 0.000 2.498 423 A HA 0.536 4.852 4.320 -0.007 0.000 0.239 423 A C 0.095 177.670 177.584 -0.015 0.000 1.068 423 A CA -0.085 51.943 52.037 -0.014 0.000 0.766 423 A CB -0.035 18.959 19.000 -0.010 0.000 1.003 423 A HN 0.807 nan 8.150 nan 0.000 0.497 424 Q N 0.902 120.692 119.800 -0.018 0.000 2.245 424 Q HA 0.324 4.660 4.340 -0.007 0.000 0.256 424 Q C -0.516 175.475 176.000 -0.015 0.000 0.942 424 Q CA -0.281 55.511 55.803 -0.018 0.000 0.896 424 Q CB 1.926 30.651 28.738 -0.022 0.000 1.272 424 Q HN 0.709 nan 8.270 nan 0.000 0.442 425 K N 3.389 123.780 120.400 -0.015 0.000 2.293 425 K HA 0.426 4.742 4.320 -0.007 0.000 0.267 425 K C -2.343 174.248 176.600 -0.015 0.000 1.010 425 K CA -1.638 54.641 56.287 -0.014 0.000 0.875 425 K CB 0.856 33.348 32.500 -0.014 0.000 1.106 425 K HN 0.248 nan 8.250 nan 0.000 0.450 426 P HA -0.026 nan 4.420 nan 0.000 0.268 426 P C -0.556 176.735 177.300 -0.015 0.000 1.208 426 P CA -0.158 62.934 63.100 -0.013 0.000 0.777 426 P CB 0.474 32.168 31.700 -0.010 0.000 0.875 427 L N 1.713 122.927 121.223 -0.016 0.000 2.456 427 L HA 0.109 4.445 4.340 -0.007 0.000 0.272 427 L C 1.175 178.036 176.870 -0.015 0.000 1.189 427 L CA 0.240 55.069 54.840 -0.018 0.000 0.846 427 L CB -0.042 42.006 42.059 -0.019 0.000 1.111 427 L HN 0.445 nan 8.230 nan 0.000 0.475 428 E N 0.000 120.190 120.200 -0.016 0.000 2.725 428 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 428 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 428 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440