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 1wu2_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLVPYREALK LLLDDINEIE DTEKVPLREA VGRVLAEDIV TEFDIPPFDR DATA SEQUENCE AAVDGYAIRA EDTFQAREYN PIELTVIEEV PAGNVAKEEV TTGKAIKVLT DATA SEQUENCE GTRIPKGANA VIXQEXVKRE GDKIYVLRPV APGQNIAFTG EDVKKGEVVL DATA SEQUENCE RKGTILRPQD VAXLKALGIK KVPVKVKPKV GIIITGSELI EEPSEEGFKE DATA SEQUENCE GKIVETNSIX LQGLVEKFFG EPILYGVLPD DESIIKETLE KAKNECDIVL DATA SEQUENCE ITGXXXXXXX XXXXXFVNLL FHGTTIKPGR PFGYGEKVFI XSGYPVSVFA DATA SEQUENCE QFNLFVKHAL AKXVGAQNYE VKVKAILQDD IPSQLGRYEF IKIYYENGIA DATA SEQUENCE RVIKKKGSGI LSSLLASNAY LEIPEDSEGY RRGEEVWITL Y 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.625 176.600 0.042 0.000 0.988 6 K CA 0.000 56.304 56.287 0.029 0.000 0.838 6 K CB 0.000 32.518 32.500 0.030 0.000 1.064 7 L N 3.648 124.903 121.223 0.053 0.000 2.305 7 L HA 0.313 4.652 4.340 -0.001 0.000 0.281 7 L C 0.022 176.933 176.870 0.068 0.000 1.085 7 L CA -0.806 54.080 54.840 0.076 0.000 0.813 7 L CB 1.383 43.498 42.059 0.093 0.000 1.157 7 L HN 0.117 nan 8.230 nan 0.000 0.436 8 V N 5.072 125.027 119.914 0.069 0.000 2.479 8 V HA 0.095 4.214 4.120 -0.001 0.000 0.281 8 V C -1.833 174.276 176.094 0.025 0.000 1.031 8 V CA -1.320 60.988 62.300 0.014 0.000 1.038 8 V CB 0.390 32.175 31.823 -0.065 0.000 0.981 8 V HN 0.620 nan 8.190 nan 0.000 0.478 9 P HA -0.067 nan 4.420 nan 0.000 0.267 9 P C 0.288 177.597 177.300 0.014 0.000 1.201 9 P CA 0.176 63.301 63.100 0.042 0.000 0.775 9 P CB 0.392 32.101 31.700 0.016 0.000 0.854 10 Y N 3.417 123.658 120.300 -0.099 0.000 2.145 10 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 10 Y C 2.056 177.808 175.900 -0.246 0.000 1.145 10 Y CA 1.731 59.693 58.100 -0.230 0.000 1.148 10 Y CB -0.239 37.808 38.460 -0.688 0.000 0.981 10 Y HN 0.150 nan 8.280 nan 0.000 0.507 11 R N 0.671 120.887 120.500 -0.472 0.000 2.120 11 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 11 R C 2.098 178.191 176.300 -0.345 0.000 1.123 11 R CA 1.633 57.442 56.100 -0.485 0.000 0.975 11 R CB -0.531 29.637 30.300 -0.220 0.000 0.866 11 R HN 0.548 nan 8.270 nan 0.000 0.446 12 E N 0.221 120.277 120.200 -0.239 0.000 2.107 12 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 12 E C 1.889 178.329 176.600 -0.268 0.000 0.982 12 E CA 1.092 57.374 56.400 -0.197 0.000 0.809 12 E CB -0.011 29.607 29.700 -0.137 0.000 0.756 12 E HN 0.310 nan 8.360 nan 0.000 0.459 13 A N 0.625 123.236 122.820 -0.348 0.000 1.968 13 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 13 A C 2.057 179.479 177.584 -0.270 0.000 1.169 13 A CA 0.673 52.350 52.037 -0.599 0.000 0.638 13 A CB -0.318 18.308 19.000 -0.624 0.000 0.812 13 A HN 0.245 nan 8.150 nan 0.000 0.446 14 L N -0.127 120.991 121.223 -0.175 0.000 2.093 14 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 14 L C 2.157 178.967 176.870 -0.100 0.000 1.085 14 L CA 2.345 57.131 54.840 -0.091 0.000 0.755 14 L CB -0.462 41.258 42.059 -0.564 0.000 0.904 14 L HN 0.380 nan 8.230 nan 0.000 0.435 15 K N -0.778 119.524 120.400 -0.163 0.000 2.097 15 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 15 K C 2.084 178.652 176.600 -0.053 0.000 1.050 15 K CA 1.385 57.609 56.287 -0.105 0.000 0.938 15 K CB -0.105 32.327 32.500 -0.114 0.000 0.718 15 K HN 0.378 nan 8.250 nan 0.000 0.442 16 L N 0.828 122.017 121.223 -0.056 0.000 2.093 16 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 16 L C 2.416 179.350 176.870 0.105 0.000 1.085 16 L CA 0.717 55.576 54.840 0.031 0.000 0.755 16 L CB -0.257 41.821 42.059 0.032 0.000 0.904 16 L HN 0.216 nan 8.230 nan 0.000 0.435 17 L N -0.605 120.670 121.223 0.086 0.000 2.005 17 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 17 L C 2.363 179.133 176.870 -0.167 0.000 1.072 17 L CA 1.411 56.157 54.840 -0.156 0.000 0.744 17 L CB -0.077 41.891 42.059 -0.152 0.000 0.895 17 L HN 0.148 nan 8.230 nan 0.000 0.433 18 L N -0.596 120.599 121.223 -0.046 0.000 2.201 18 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 18 L C 2.013 178.884 176.870 0.001 0.000 1.105 18 L CA 0.703 55.534 54.840 -0.014 0.000 0.775 18 L CB -0.631 41.428 42.059 0.001 0.000 0.913 18 L HN 0.298 nan 8.230 nan 0.000 0.440 19 D N -0.177 120.227 120.400 0.006 0.000 2.178 19 D HA -0.201 4.439 4.640 -0.001 0.000 0.202 19 D C 1.701 178.026 176.300 0.041 0.000 0.974 19 D CA 1.168 55.180 54.000 0.020 0.000 0.841 19 D CB -0.057 40.754 40.800 0.018 0.000 0.953 19 D HN 0.251 nan 8.370 nan 0.000 0.478 20 D N -0.677 119.763 120.400 0.067 0.000 2.224 20 D HA -0.043 4.596 4.640 -0.001 0.000 0.205 20 D C 0.347 176.711 176.300 0.106 0.000 0.965 20 D CA 0.266 54.334 54.000 0.114 0.000 0.852 20 D CB 0.321 41.272 40.800 0.251 0.000 0.947 20 D HN 0.008 nan 8.370 nan 0.000 0.494 21 I N 1.362 121.974 120.570 0.071 0.000 2.474 21 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 21 I C -0.047 176.104 176.117 0.057 0.000 1.048 21 I CA -0.077 61.270 61.300 0.079 0.000 1.383 21 I CB 0.940 38.980 38.000 0.067 0.000 1.412 21 I HN -0.069 nan 8.210 nan 0.000 0.531 22 N N 3.282 122.017 118.700 0.058 0.000 2.272 22 N HA 0.203 4.943 4.740 -0.001 0.000 0.305 22 N C -0.636 174.893 175.510 0.033 0.000 1.103 22 N CA -0.724 52.350 53.050 0.040 0.000 0.791 22 N CB 1.819 40.328 38.487 0.037 0.000 1.356 22 N HN 0.485 nan 8.380 nan 0.000 0.486 23 E N 1.820 122.031 120.200 0.019 0.000 2.351 23 E HA 0.082 4.431 4.350 -0.001 0.000 0.266 23 E C -0.372 176.237 176.600 0.015 0.000 1.031 23 E CA -0.472 55.934 56.400 0.010 0.000 0.911 23 E CB 0.268 29.968 29.700 -0.000 0.000 0.986 23 E HN 0.454 nan 8.360 nan 0.000 0.446 24 I N 2.136 122.716 120.570 0.017 0.000 2.588 24 I HA 0.030 4.199 4.170 -0.001 0.000 0.283 24 I C 0.805 176.930 176.117 0.012 0.000 1.119 24 I CA 0.246 61.558 61.300 0.020 0.000 1.419 24 I CB 1.096 39.113 38.000 0.028 0.000 1.394 24 I HN 0.586 nan 8.210 nan 0.000 0.562 25 E N 2.270 122.478 120.200 0.014 0.000 2.415 25 E HA 0.091 4.440 4.350 -0.001 0.000 0.197 25 E C -0.442 176.164 176.600 0.010 0.000 1.007 25 E CA -0.278 56.128 56.400 0.010 0.000 0.890 25 E CB -0.143 29.563 29.700 0.010 0.000 0.891 25 E HN 0.673 nan 8.360 nan 0.000 0.496 26 D N 2.936 123.345 120.400 0.014 0.000 2.424 26 D HA 0.074 4.714 4.640 -0.001 0.000 0.244 26 D C 0.242 176.550 176.300 0.013 0.000 1.134 26 D CA 0.602 54.611 54.000 0.015 0.000 0.881 26 D CB 1.290 42.101 40.800 0.019 0.000 1.191 26 D HN 0.182 nan 8.370 nan 0.000 0.445 27 T N -1.147 113.414 114.554 0.012 0.000 2.883 27 T HA 0.764 5.114 4.350 -0.001 0.000 0.284 27 T C -0.539 174.169 174.700 0.014 0.000 1.041 27 T CA -0.994 61.113 62.100 0.012 0.000 1.007 27 T CB 2.367 71.240 68.868 0.009 0.000 1.220 27 T HN 0.378 nan 8.240 nan 0.000 0.552 28 E N -0.505 119.704 120.200 0.015 0.000 2.422 28 E HA 0.338 4.687 4.350 -0.001 0.000 0.289 28 E C -1.894 174.716 176.600 0.017 0.000 0.985 28 E CA -0.672 55.738 56.400 0.017 0.000 0.812 28 E CB 1.680 31.392 29.700 0.020 0.000 1.226 28 E HN 0.589 nan 8.360 nan 0.000 0.419 29 K N 2.828 123.237 120.400 0.016 0.000 2.292 29 K HA 0.331 4.651 4.320 -0.001 0.000 0.270 29 K C -0.561 176.050 176.600 0.018 0.000 1.062 29 K CA -0.535 55.762 56.287 0.017 0.000 0.916 29 K CB 1.364 33.874 32.500 0.016 0.000 1.166 29 K HN 0.336 nan 8.250 nan 0.000 0.458 30 V N 1.429 121.355 119.914 0.019 0.000 2.630 30 V HA 0.631 4.751 4.120 -0.001 0.000 0.305 30 V C -2.588 173.518 176.094 0.019 0.000 1.046 30 V CA -3.006 59.306 62.300 0.020 0.000 0.934 30 V CB 1.324 33.160 31.823 0.022 0.000 1.003 30 V HN 0.476 nan 8.190 nan 0.000 0.451 31 P HA 0.172 nan 4.420 nan 0.000 0.269 31 P C 0.659 177.970 177.300 0.018 0.000 1.215 31 P CA -0.267 62.843 63.100 0.017 0.000 0.780 31 P CB 0.520 32.228 31.700 0.014 0.000 0.898 32 L N 1.570 122.804 121.223 0.017 0.000 2.127 32 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 32 L C 2.266 179.145 176.870 0.016 0.000 1.089 32 L CA 1.746 56.596 54.840 0.018 0.000 0.757 32 L CB -1.051 41.018 42.059 0.017 0.000 0.899 32 L HN 0.405 nan 8.230 nan 0.000 0.434 33 R N 0.644 121.152 120.500 0.014 0.000 2.193 33 R HA -0.113 4.226 4.340 -0.001 0.000 0.229 33 R C 1.093 177.401 176.300 0.013 0.000 1.110 33 R CA 1.193 57.300 56.100 0.012 0.000 0.988 33 R CB -0.060 30.245 30.300 0.010 0.000 0.871 33 R HN 0.699 nan 8.270 nan 0.000 0.458 34 E N -2.016 118.193 120.200 0.016 0.000 2.789 34 E HA 0.250 4.600 4.350 -0.001 0.000 0.208 34 E C 0.580 177.193 176.600 0.023 0.000 0.988 34 E CA 0.108 56.518 56.400 0.017 0.000 1.092 34 E CB 0.647 30.356 29.700 0.016 0.000 1.066 34 E HN 0.052 nan 8.360 nan 0.000 0.465 35 A N 0.767 123.602 122.820 0.024 0.000 2.081 35 A HA 0.163 4.483 4.320 -0.001 0.000 0.214 35 A C 1.094 178.700 177.584 0.037 0.000 1.158 35 A CA 0.038 52.093 52.037 0.030 0.000 0.724 35 A CB 0.096 19.112 19.000 0.027 0.000 0.826 35 A HN 0.166 nan 8.150 nan 0.000 0.463 36 V N 0.615 120.548 119.914 0.033 0.000 2.485 36 V HA 0.418 4.537 4.120 -0.001 0.000 0.287 36 V C 1.517 177.640 176.094 0.047 0.000 1.022 36 V CA 1.332 63.655 62.300 0.038 0.000 1.067 36 V CB 0.055 31.894 31.823 0.028 0.000 0.967 36 V HN 1.029 nan 8.190 nan 0.000 0.479 37 G N 4.514 113.355 108.800 0.069 0.000 2.213 37 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.226 37 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.226 37 G C 0.314 175.304 174.900 0.151 0.000 0.992 37 G CA -0.462 44.697 45.100 0.099 0.000 0.632 37 G HN 0.521 nan 8.290 nan 0.000 0.511 38 R N 0.216 120.781 120.500 0.108 0.000 2.528 38 R HA 0.622 4.961 4.340 -0.001 0.000 0.271 38 R C 0.073 176.416 176.300 0.072 0.000 1.056 38 R CA -0.466 55.694 56.100 0.100 0.000 1.117 38 R CB 1.205 31.543 30.300 0.063 0.000 1.085 38 R HN 0.210 nan 8.270 nan 0.000 0.530 39 V N 3.175 123.106 119.914 0.029 0.000 2.398 39 V HA 0.167 4.287 4.120 -0.001 0.000 0.286 39 V C 0.190 176.268 176.094 -0.027 0.000 1.026 39 V CA -0.973 61.302 62.300 -0.042 0.000 0.868 39 V CB 1.527 33.241 31.823 -0.182 0.000 0.982 39 V HN 0.415 nan 8.190 nan 0.000 0.443 40 L N 4.317 125.530 121.223 -0.018 0.000 2.462 40 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 40 L C 1.399 178.261 176.870 -0.014 0.000 1.166 40 L CA 0.951 55.787 54.840 -0.006 0.000 0.880 40 L CB 0.935 42.995 42.059 0.002 0.000 1.142 40 L HN 0.815 nan 8.230 nan 0.000 0.473 41 A N 3.759 126.575 122.820 -0.007 0.000 1.930 41 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 41 A C 0.727 178.307 177.584 -0.006 0.000 1.175 41 A CA 1.078 53.110 52.037 -0.008 0.000 0.627 41 A CB -0.086 18.913 19.000 -0.001 0.000 0.815 41 A HN 0.752 nan 8.150 nan 0.000 0.443 42 E N -1.284 118.915 120.200 -0.002 0.000 2.456 42 E HA 0.389 4.739 4.350 -0.001 0.000 0.276 42 E C -1.561 175.040 176.600 0.001 0.000 0.981 42 E CA -0.921 55.478 56.400 -0.001 0.000 0.814 42 E CB 0.946 30.646 29.700 -0.000 0.000 1.382 42 E HN 0.129 nan 8.360 nan 0.000 0.459 43 D N 0.514 120.914 120.400 0.001 0.000 2.419 43 D HA 0.167 4.806 4.640 -0.001 0.000 0.236 43 D C -0.428 175.874 176.300 0.003 0.000 1.165 43 D CA 0.676 54.678 54.000 0.003 0.000 0.882 43 D CB 0.421 41.222 40.800 0.001 0.000 1.201 43 D HN 0.227 nan 8.370 nan 0.000 0.443 44 I N 1.654 122.227 120.570 0.006 0.000 2.439 44 I HA 0.135 4.305 4.170 -0.001 0.000 0.283 44 I C -0.221 175.899 176.117 0.005 0.000 1.023 44 I CA -0.990 60.314 61.300 0.007 0.000 1.100 44 I CB 1.628 39.636 38.000 0.014 0.000 1.238 44 I HN 0.083 nan 8.210 nan 0.000 0.445 45 V N 2.411 122.322 119.914 -0.005 0.000 2.539 45 V HA 0.565 4.684 4.120 -0.001 0.000 0.292 45 V C 0.338 176.420 176.094 -0.020 0.000 1.045 45 V CA -0.190 62.102 62.300 -0.012 0.000 0.945 45 V CB 1.337 33.147 31.823 -0.023 0.000 0.993 45 V HN 0.661 nan 8.190 nan 0.000 0.464 46 T N 3.947 118.493 114.554 -0.014 0.000 2.913 46 T HA 0.317 4.666 4.350 -0.001 0.000 0.297 46 T C 0.716 175.349 174.700 -0.112 0.000 1.029 46 T CA -0.270 61.822 62.100 -0.014 0.000 1.104 46 T CB 1.121 70.010 68.868 0.036 0.000 0.964 46 T HN 0.873 nan 8.240 nan 0.000 0.532 47 E N 0.727 120.757 120.200 -0.283 0.000 2.489 47 E HA 0.159 4.509 4.350 -0.001 0.000 0.204 47 E C -0.450 175.711 176.600 -0.733 0.000 1.006 47 E CA 0.271 56.332 56.400 -0.565 0.000 0.936 47 E CB 0.384 29.607 29.700 -0.795 0.000 1.002 47 E HN 0.566 nan 8.360 nan 0.000 0.488 48 F N 0.765 120.718 119.950 0.005 0.000 2.577 48 F HA 0.345 4.871 4.527 -0.001 0.000 0.318 48 F C 0.474 176.273 175.800 -0.002 0.000 1.065 48 F CA -1.419 56.584 58.000 0.004 0.000 0.929 48 F CB 0.929 39.929 39.000 0.002 0.000 1.237 48 F HN -0.352 nan 8.300 nan 0.000 0.468 49 D N 1.895 122.406 120.400 0.184 0.000 2.414 49 D HA 0.379 5.019 4.640 -0.001 0.000 0.242 49 D C -0.324 176.022 176.300 0.076 0.000 1.129 49 D CA 0.573 54.635 54.000 0.103 0.000 0.885 49 D CB 1.082 41.929 40.800 0.079 0.000 1.198 49 D HN 0.339 nan 8.370 nan 0.000 0.437 50 I N 3.077 123.667 120.570 0.032 0.000 2.468 50 I HA 0.192 4.361 4.170 -0.001 0.000 0.285 50 I C -2.422 173.674 176.117 -0.035 0.000 1.039 50 I CA -2.175 59.111 61.300 -0.022 0.000 1.074 50 I CB 2.509 40.508 38.000 -0.002 0.000 1.228 50 I HN -0.024 nan 8.210 nan 0.000 0.436 51 P HA 0.104 nan 4.420 nan 0.000 0.269 51 P C -2.037 175.144 177.300 -0.198 0.000 1.215 51 P CA -1.131 61.847 63.100 -0.203 0.000 0.780 51 P CB 0.090 31.631 31.700 -0.265 0.000 0.898 52 P HA -0.029 nan 4.420 nan 0.000 0.222 52 P C -0.118 177.166 177.300 -0.026 0.000 1.153 52 P CA 1.335 64.350 63.100 -0.140 0.000 0.798 52 P CB -0.055 31.566 31.700 -0.133 0.000 0.796 53 F N -2.460 117.503 119.950 0.021 0.000 2.650 53 F HA 0.625 5.151 4.527 -0.001 0.000 0.320 53 F C -0.715 175.088 175.800 0.005 0.000 1.091 53 F CA -1.908 56.104 58.000 0.020 0.000 0.962 53 F CB 0.136 39.139 39.000 0.004 0.000 1.363 53 F HN -0.448 nan 8.300 nan 0.000 0.482 54 D N 1.772 122.341 120.400 0.282 0.000 2.401 54 D HA 0.313 4.952 4.640 -0.001 0.000 0.254 54 D C -0.228 176.180 176.300 0.180 0.000 1.192 54 D CA 0.146 54.212 54.000 0.109 0.000 0.885 54 D CB 0.710 41.525 40.800 0.026 0.000 1.147 54 D HN 0.693 nan 8.370 nan 0.000 0.478 55 R N 0.497 121.031 120.500 0.055 0.000 2.888 55 R HA 0.844 5.184 4.340 -0.001 0.000 0.264 55 R C -0.777 175.497 176.300 -0.043 0.000 1.045 55 R CA -1.329 54.820 56.100 0.081 0.000 0.962 55 R CB 0.989 31.373 30.300 0.140 0.000 1.210 55 R HN 0.248 nan 8.270 nan 0.000 0.479 56 A N 0.425 123.229 122.820 -0.027 0.000 2.425 56 A HA 0.500 4.819 4.320 -0.001 0.000 0.249 56 A C 0.688 178.244 177.584 -0.047 0.000 1.084 56 A CA 0.001 52.006 52.037 -0.053 0.000 0.781 56 A CB 0.428 19.402 19.000 -0.044 0.000 1.019 56 A HN 0.912 nan 8.150 nan 0.000 0.490 57 A N 1.912 124.701 122.820 -0.052 0.000 2.308 57 A HA 0.519 4.839 4.320 -0.001 0.000 0.217 57 A C 0.400 177.969 177.584 -0.024 0.000 1.216 57 A CA 0.369 52.385 52.037 -0.035 0.000 0.864 57 A CB -0.106 18.876 19.000 -0.031 0.000 0.902 57 A HN 1.242 nan 8.150 nan 0.000 0.499 58 V N -0.180 119.718 119.914 -0.027 0.000 3.204 58 V HA 0.276 4.395 4.120 -0.001 0.000 0.298 58 V C -1.940 174.131 176.094 -0.038 0.000 1.328 58 V CA -1.012 61.274 62.300 -0.023 0.000 1.035 58 V CB 2.342 34.160 31.823 -0.009 0.000 1.095 58 V HN 0.262 nan 8.190 nan 0.000 0.442 59 D N 2.990 123.365 120.400 -0.042 0.000 2.371 59 D HA 0.615 5.254 4.640 -0.001 0.000 0.256 59 D C 0.462 176.709 176.300 -0.088 0.000 1.193 59 D CA 1.378 55.334 54.000 -0.074 0.000 0.881 59 D CB 1.396 42.158 40.800 -0.064 0.000 1.143 59 D HN 0.993 nan 8.370 nan 0.000 0.473 60 G N 0.995 109.693 108.800 -0.170 0.000 2.565 60 G HA2 0.291 4.250 3.960 -0.001 0.000 0.142 60 G HA3 0.291 4.250 3.960 -0.001 0.000 0.142 60 G C -1.776 172.867 174.900 -0.428 0.000 1.181 60 G CA -0.651 44.341 45.100 -0.179 0.000 1.066 60 G HN 0.326 nan 8.290 nan 0.000 0.530 61 Y N 0.827 121.116 120.300 -0.018 0.000 2.331 61 Y HA 0.648 5.197 4.550 -0.001 0.000 0.326 61 Y C 0.475 176.358 175.900 -0.027 0.000 1.020 61 Y CA -0.391 57.695 58.100 -0.025 0.000 1.136 61 Y CB 2.180 40.623 38.460 -0.029 0.000 1.157 61 Y HN 0.757 nan 8.280 nan 0.000 0.444 62 A N 5.576 128.441 122.820 0.076 0.000 2.491 62 A HA 0.593 4.912 4.320 -0.001 0.000 0.261 62 A C -0.005 177.607 177.584 0.047 0.000 1.101 62 A CA 0.089 52.148 52.037 0.038 0.000 0.772 62 A CB -0.519 18.482 19.000 0.003 0.000 1.043 62 A HN 0.796 nan 8.150 nan 0.000 0.501 63 I N -0.406 120.181 120.570 0.029 0.000 3.322 63 I HA 0.667 4.837 4.170 -0.001 0.000 0.313 63 I C -0.379 175.730 176.117 -0.013 0.000 1.129 63 I CA -1.458 59.845 61.300 0.005 0.000 0.963 63 I CB 1.765 39.765 38.000 -0.001 0.000 1.273 63 I HN 0.453 nan 8.210 nan 0.000 0.473 64 R N 1.370 121.845 120.500 -0.041 0.000 2.254 64 R HA 0.490 4.829 4.340 -0.001 0.000 0.318 64 R C 0.650 176.887 176.300 -0.105 0.000 1.031 64 R CA -0.078 55.983 56.100 -0.065 0.000 0.905 64 R CB 1.802 32.051 30.300 -0.085 0.000 1.050 64 R HN 0.900 nan 8.270 nan 0.000 0.456 65 A N 3.423 126.184 122.820 -0.097 0.000 1.972 65 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 65 A C 1.525 178.842 177.584 -0.445 0.000 1.169 65 A CA 1.152 53.133 52.037 -0.092 0.000 0.635 65 A CB -0.034 19.011 19.000 0.075 0.000 0.810 65 A HN 0.747 nan 8.150 nan 0.000 0.446 66 E N 0.507 120.267 120.200 -0.733 0.000 2.358 66 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 66 E C 0.418 176.586 176.600 -0.720 0.000 1.010 66 E CA 0.812 56.362 56.400 -1.417 0.000 0.856 66 E CB -0.513 28.652 29.700 -0.891 0.000 0.795 66 E HN 0.536 nan 8.360 nan 0.000 0.504 67 D N 1.534 121.712 120.400 -0.370 0.000 2.218 67 D HA -0.098 4.542 4.640 -0.001 0.000 0.204 67 D C 1.743 177.971 176.300 -0.121 0.000 0.976 67 D CA 1.902 55.787 54.000 -0.193 0.000 0.853 67 D CB -0.140 40.581 40.800 -0.132 0.000 0.939 67 D HN 0.399 nan 8.370 nan 0.000 0.481 68 T N -3.279 111.214 114.554 -0.101 0.000 3.069 68 T HA 0.142 4.492 4.350 -0.001 0.000 0.252 68 T C 1.827 176.646 174.700 0.197 0.000 1.053 68 T CA -0.340 61.782 62.100 0.037 0.000 0.964 68 T CB -0.691 68.213 68.868 0.060 0.000 1.005 68 T HN 0.127 nan 8.240 nan 0.000 0.532 69 F N 1.104 121.046 119.950 -0.012 0.000 2.216 69 F HA -0.028 4.498 4.527 -0.001 0.000 0.300 69 F C 2.524 178.314 175.800 -0.017 0.000 1.085 69 F CA 0.225 58.219 58.000 -0.010 0.000 1.326 69 F CB 0.006 39.005 39.000 -0.003 0.000 1.027 69 F HN 0.257 nan 8.300 nan 0.000 0.497 70 Q N 0.482 120.382 119.800 0.166 0.000 2.360 70 Q HA 0.219 4.558 4.340 -0.001 0.000 0.202 70 Q C 0.362 176.366 176.000 0.006 0.000 0.915 70 Q CA -0.070 55.776 55.803 0.071 0.000 0.943 70 Q CB -0.008 28.764 28.738 0.057 0.000 1.064 70 Q HN 0.178 nan 8.270 nan 0.000 0.511 71 A N 1.077 123.904 122.820 0.012 0.000 2.515 71 A HA 0.328 4.648 4.320 -0.001 0.000 0.263 71 A C 0.006 177.521 177.584 -0.114 0.000 1.096 71 A CA 0.038 52.052 52.037 -0.039 0.000 0.769 71 A CB 0.076 19.073 19.000 -0.005 0.000 1.040 71 A HN 0.035 nan 8.150 nan 0.000 0.505 72 R N 0.857 121.214 120.500 -0.240 0.000 2.939 72 R HA 0.439 4.779 4.340 -0.001 0.000 0.254 72 R C 0.934 177.028 176.300 -0.343 0.000 1.123 72 R CA -0.734 55.106 56.100 -0.432 0.000 1.020 72 R CB 0.446 30.109 30.300 -1.062 0.000 1.206 72 R HN 0.784 nan 8.270 nan 0.000 0.491 73 E N 0.265 120.287 120.200 -0.297 0.000 2.204 73 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 73 E C 0.300 176.874 176.600 -0.044 0.000 0.989 73 E CA 1.213 57.553 56.400 -0.100 0.000 0.824 73 E CB 0.124 29.829 29.700 0.008 0.000 0.756 73 E HN 0.527 nan 8.360 nan 0.000 0.477 74 Y N -1.303 119.004 120.300 0.011 0.000 2.571 74 Y HA 0.421 4.971 4.550 -0.000 0.000 0.275 74 Y C 0.107 176.014 175.900 0.012 0.000 1.179 74 Y CA -0.596 57.508 58.100 0.007 0.000 1.242 74 Y CB -0.083 38.380 38.460 0.006 0.000 1.126 74 Y HN -0.191 nan 8.280 nan 0.000 0.524 75 N N 1.632 120.238 118.700 -0.156 0.000 2.700 75 N HA 0.251 4.990 4.740 -0.001 0.000 0.242 75 N C -3.321 172.155 175.510 -0.056 0.000 1.541 75 N CA -1.605 51.400 53.050 -0.075 0.000 0.764 75 N CB 0.966 39.387 38.487 -0.111 0.000 1.319 75 N HN -0.088 nan 8.380 nan 0.000 0.518 76 P HA 0.191 nan 4.420 nan 0.000 0.271 76 P C -0.378 176.970 177.300 0.081 0.000 1.216 76 P CA 0.074 63.201 63.100 0.045 0.000 0.776 76 P CB 1.335 33.078 31.700 0.072 0.000 0.881 77 I N 1.801 122.411 120.570 0.067 0.000 2.404 77 I HA 0.238 4.408 4.170 -0.001 0.000 0.293 77 I C 0.844 176.951 176.117 -0.017 0.000 0.992 77 I CA -0.685 60.631 61.300 0.027 0.000 1.149 77 I CB 1.587 39.581 38.000 -0.010 0.000 1.315 77 I HN 0.313 nan 8.210 nan 0.000 0.446 78 E N 7.049 127.214 120.200 -0.058 0.000 2.200 78 E HA 0.510 4.860 4.350 -0.001 0.000 0.283 78 E C -1.407 175.052 176.600 -0.235 0.000 1.015 78 E CA -0.473 55.772 56.400 -0.257 0.000 0.819 78 E CB 0.929 30.538 29.700 -0.153 0.000 1.081 78 E HN 0.454 nan 8.360 nan 0.000 0.397 79 L N 2.741 123.773 121.223 -0.318 0.000 2.319 79 L HA 0.490 4.829 4.340 -0.001 0.000 0.267 79 L C -0.208 176.516 176.870 -0.243 0.000 1.011 79 L CA -0.970 53.733 54.840 -0.227 0.000 0.818 79 L CB 2.251 44.192 42.059 -0.196 0.000 1.316 79 L HN 0.456 nan 8.230 nan 0.000 0.432 80 T N 1.065 115.526 114.554 -0.155 0.000 2.772 80 T HA 0.319 4.669 4.350 -0.001 0.000 0.288 80 T C -0.134 174.519 174.700 -0.079 0.000 0.994 80 T CA -0.442 61.586 62.100 -0.120 0.000 0.951 80 T CB 1.419 70.239 68.868 -0.080 0.000 0.933 80 T HN 0.196 nan 8.240 nan 0.000 0.447 81 V N 5.992 125.867 119.914 -0.065 0.000 2.403 81 V HA 0.085 4.204 4.120 -0.001 0.000 0.265 81 V C 1.534 177.634 176.094 0.010 0.000 1.034 81 V CA 0.148 62.454 62.300 0.009 0.000 1.036 81 V CB -0.657 31.208 31.823 0.070 0.000 1.032 81 V HN 0.896 nan 8.190 nan 0.000 0.478 82 I N 0.869 121.445 120.570 0.010 0.000 3.783 82 I HA 0.466 4.636 4.170 -0.001 0.000 0.310 82 I C 0.697 176.817 176.117 0.005 0.000 1.274 82 I CA 0.571 61.872 61.300 0.001 0.000 1.294 82 I CB 0.305 38.300 38.000 -0.007 0.000 1.051 82 I HN 0.587 nan 8.210 nan 0.000 0.435 83 E N 1.435 121.645 120.200 0.015 0.000 2.380 83 E HA 0.332 4.682 4.350 -0.001 0.000 0.281 83 E C -1.446 175.159 176.600 0.008 0.000 0.999 83 E CA -0.560 55.843 56.400 0.006 0.000 0.800 83 E CB 2.048 31.744 29.700 -0.006 0.000 1.228 83 E HN 0.260 nan 8.360 nan 0.000 0.436 84 E N 2.150 122.346 120.200 -0.006 0.000 2.235 84 E HA 0.279 4.628 4.350 -0.001 0.000 0.252 84 E C -0.810 175.769 176.600 -0.036 0.000 0.886 84 E CA -0.602 55.783 56.400 -0.024 0.000 0.767 84 E CB 2.204 31.894 29.700 -0.016 0.000 1.205 84 E HN 0.124 nan 8.360 nan 0.000 0.421 85 V N 5.035 124.919 119.914 -0.050 0.000 2.470 85 V HA 0.156 4.276 4.120 -0.001 0.000 0.276 85 V C -1.595 174.470 176.094 -0.049 0.000 1.040 85 V CA -1.227 61.043 62.300 -0.049 0.000 1.008 85 V CB 0.153 31.942 31.823 -0.056 0.000 0.990 85 V HN 0.561 nan 8.190 nan 0.000 0.477 86 P HA 0.340 nan 4.420 nan 0.000 0.276 86 P C -0.471 176.809 177.300 -0.033 0.000 1.244 86 P CA -0.489 62.590 63.100 -0.034 0.000 0.801 86 P CB 0.822 32.506 31.700 -0.027 0.000 1.006 87 A N 0.843 123.647 122.820 -0.028 0.000 2.524 87 A HA 0.424 4.744 4.320 -0.001 0.000 0.250 87 A C 1.438 179.012 177.584 -0.017 0.000 1.078 87 A CA 0.875 52.899 52.037 -0.021 0.000 0.761 87 A CB -1.496 17.493 19.000 -0.018 0.000 1.012 87 A HN 0.911 nan 8.150 nan 0.000 0.500 88 G N 2.539 111.332 108.800 -0.012 0.000 2.279 88 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.223 88 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.223 88 G C 0.252 175.137 174.900 -0.025 0.000 1.015 88 G CA 0.271 45.367 45.100 -0.008 0.000 0.621 88 G HN 0.848 nan 8.290 nan 0.000 0.506 89 N N 0.190 118.868 118.700 -0.036 0.000 2.463 89 N HA 0.592 5.332 4.740 -0.001 0.000 0.270 89 N C 0.412 175.877 175.510 -0.076 0.000 1.205 89 N CA 0.264 53.283 53.050 -0.052 0.000 0.974 89 N CB 1.716 40.177 38.487 -0.044 0.000 1.197 89 N HN 1.007 nan 8.380 nan 0.000 0.504 90 V N -2.213 117.645 119.914 -0.093 0.000 2.850 90 V HA 0.855 4.975 4.120 -0.001 0.000 0.315 90 V C 0.259 176.303 176.094 -0.082 0.000 1.064 90 V CA -1.403 60.828 62.300 -0.116 0.000 0.979 90 V CB 0.956 32.684 31.823 -0.158 0.000 1.039 90 V HN 0.721 nan 8.190 nan 0.000 0.452 91 A N 3.025 125.798 122.820 -0.078 0.000 2.511 91 A HA 0.348 4.668 4.320 -0.001 0.000 0.242 91 A C 1.102 178.655 177.584 -0.051 0.000 1.069 91 A CA -0.231 51.772 52.037 -0.057 0.000 0.763 91 A CB 0.096 19.066 19.000 -0.050 0.000 1.001 91 A HN 0.918 nan 8.150 nan 0.000 0.498 92 K N 1.261 121.637 120.400 -0.040 0.000 2.361 92 K HA 0.078 4.398 4.320 -0.001 0.000 0.196 92 K C 0.174 176.757 176.600 -0.028 0.000 1.039 92 K CA 0.524 56.791 56.287 -0.034 0.000 1.001 92 K CB 0.190 32.673 32.500 -0.028 0.000 0.795 92 K HN 0.739 nan 8.250 nan 0.000 0.495 93 E N 0.999 121.183 120.200 -0.027 0.000 2.249 93 E HA 0.198 4.547 4.350 -0.001 0.000 0.263 93 E C -1.276 175.310 176.600 -0.022 0.000 0.950 93 E CA -0.544 55.844 56.400 -0.021 0.000 0.827 93 E CB 1.575 31.265 29.700 -0.017 0.000 1.220 93 E HN 0.015 nan 8.360 nan 0.000 0.411 94 E N 1.040 121.229 120.200 -0.019 0.000 2.179 94 E HA 0.354 4.704 4.350 -0.001 0.000 0.275 94 E C -1.083 175.507 176.600 -0.016 0.000 0.945 94 E CA -0.812 55.577 56.400 -0.018 0.000 0.792 94 E CB 1.313 31.003 29.700 -0.016 0.000 1.125 94 E HN 0.225 nan 8.360 nan 0.000 0.397 95 V N 4.823 124.728 119.914 -0.015 0.000 2.439 95 V HA 0.143 4.263 4.120 -0.001 0.000 0.271 95 V C 0.624 176.706 176.094 -0.020 0.000 1.040 95 V CA 0.097 62.388 62.300 -0.016 0.000 1.002 95 V CB 0.420 32.236 31.823 -0.012 0.000 1.000 95 V HN 0.825 nan 8.190 nan 0.000 0.477 96 T N 1.071 115.610 114.554 -0.024 0.000 2.804 96 T HA 0.385 4.735 4.350 -0.001 0.000 0.272 96 T C 0.164 174.841 174.700 -0.038 0.000 0.986 96 T CA -0.719 61.364 62.100 -0.028 0.000 0.999 96 T CB 1.169 70.022 68.868 -0.025 0.000 1.307 96 T HN 0.426 nan 8.240 nan 0.000 0.586 97 T N 1.236 115.764 114.554 -0.042 0.000 2.866 97 T HA 0.404 4.753 4.350 -0.001 0.000 0.293 97 T C 1.506 176.175 174.700 -0.052 0.000 1.005 97 T CA 1.208 63.277 62.100 -0.053 0.000 1.162 97 T CB -0.402 68.436 68.868 -0.050 0.000 0.968 97 T HN 1.592 nan 8.240 nan 0.000 0.530 98 G N 2.371 111.133 108.800 -0.063 0.000 2.159 98 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.256 98 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.256 98 G C 0.040 174.898 174.900 -0.071 0.000 0.977 98 G CA -0.080 44.979 45.100 -0.068 0.000 0.652 98 G HN 0.590 nan 8.290 nan 0.000 0.531 99 K N -0.221 120.143 120.400 -0.060 0.000 2.340 99 K HA 0.921 5.240 4.320 -0.001 0.000 0.244 99 K C -0.148 176.429 176.600 -0.038 0.000 0.973 99 K CA -0.037 56.220 56.287 -0.049 0.000 0.828 99 K CB 2.269 34.749 32.500 -0.034 0.000 1.226 99 K HN 0.992 nan 8.250 nan 0.000 0.437 100 A N 1.709 124.518 122.820 -0.019 0.000 2.515 100 A HA 0.777 5.097 4.320 -0.001 0.000 0.298 100 A C -1.188 176.445 177.584 0.081 0.000 1.059 100 A CA -0.732 51.326 52.037 0.035 0.000 0.698 100 A CB 1.023 20.035 19.000 0.020 0.000 1.289 100 A HN 0.606 nan 8.150 nan 0.000 0.404 101 I N 1.642 122.272 120.570 0.100 0.000 2.439 101 I HA 0.291 4.461 4.170 -0.001 0.000 0.285 101 I C 0.087 176.227 176.117 0.038 0.000 1.021 101 I CA -0.547 60.792 61.300 0.064 0.000 1.091 101 I CB 1.957 39.964 38.000 0.010 0.000 1.242 101 I HN 0.748 nan 8.210 nan 0.000 0.439 102 K N 6.533 126.926 120.400 -0.012 0.000 2.447 102 K HA 0.343 4.663 4.320 -0.001 0.000 0.281 102 K C -0.698 175.778 176.600 -0.207 0.000 1.031 102 K CA -0.110 55.997 56.287 -0.300 0.000 1.019 102 K CB 0.600 32.907 32.500 -0.322 0.000 0.918 102 K HN 0.497 nan 8.250 nan 0.000 0.476 103 V N 2.317 122.088 119.914 -0.238 0.000 2.962 103 V HA 0.539 4.659 4.120 -0.001 0.000 0.313 103 V C -0.524 175.483 176.094 -0.145 0.000 1.099 103 V CA -1.202 61.012 62.300 -0.144 0.000 0.971 103 V CB 1.483 33.249 31.823 -0.095 0.000 1.028 103 V HN 0.659 nan 8.190 nan 0.000 0.430 104 L N 1.022 122.188 121.223 -0.095 0.000 2.440 104 L HA 0.566 4.906 4.340 -0.001 0.000 0.262 104 L C 0.715 177.555 176.870 -0.050 0.000 1.072 104 L CA -0.623 54.173 54.840 -0.074 0.000 0.798 104 L CB 1.472 43.497 42.059 -0.056 0.000 1.307 104 L HN 0.760 nan 8.230 nan 0.000 0.475 105 T N 0.648 115.179 114.554 -0.038 0.000 2.853 105 T HA 0.319 4.669 4.350 -0.001 0.000 0.298 105 T C 0.853 175.548 174.700 -0.008 0.000 0.978 105 T CA 0.863 62.948 62.100 -0.025 0.000 1.152 105 T CB 0.806 69.660 68.868 -0.022 0.000 0.914 105 T HN 0.983 nan 8.240 nan 0.000 0.539 106 G N 3.221 112.025 108.800 0.005 0.000 2.232 106 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.226 106 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.226 106 G C 0.402 175.366 174.900 0.108 0.000 0.996 106 G CA -0.133 44.991 45.100 0.040 0.000 0.626 106 G HN 0.809 nan 8.290 nan 0.000 0.509 107 T N 2.122 116.709 114.554 0.055 0.000 2.928 107 T HA 0.373 4.723 4.350 -0.001 0.000 0.305 107 T C 0.747 175.485 174.700 0.063 0.000 1.035 107 T CA 0.130 62.253 62.100 0.038 0.000 1.145 107 T CB 1.196 70.051 68.868 -0.021 0.000 0.963 107 T HN 0.552 nan 8.240 nan 0.000 0.545 108 R N 2.703 123.194 120.500 -0.015 0.000 2.570 108 R HA 0.048 4.387 4.340 -0.001 0.000 0.277 108 R C 0.121 176.381 176.300 -0.066 0.000 1.039 108 R CA -0.519 55.518 56.100 -0.105 0.000 1.065 108 R CB 0.145 30.134 30.300 -0.519 0.000 0.964 108 R HN 0.455 nan 8.270 nan 0.000 0.428 109 I N 7.257 127.813 120.570 -0.023 0.000 2.587 109 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 109 I C -1.729 174.361 176.117 -0.045 0.000 1.134 109 I CA -2.254 59.025 61.300 -0.035 0.000 1.410 109 I CB 0.347 38.325 38.000 -0.036 0.000 1.392 109 I HN 0.533 nan 8.210 nan 0.000 0.545 110 P HA 0.024 nan 4.420 nan 0.000 0.267 110 P C -0.042 177.242 177.300 -0.026 0.000 1.200 110 P CA -0.373 62.703 63.100 -0.042 0.000 0.772 110 P CB 0.498 32.178 31.700 -0.033 0.000 0.855 111 K N 1.715 122.099 120.400 -0.026 0.000 2.530 111 K HA 0.085 4.405 4.320 -0.001 0.000 0.280 111 K C 1.248 177.842 176.600 -0.009 0.000 1.004 111 K CA 1.312 57.591 56.287 -0.013 0.000 1.071 111 K CB -0.681 31.809 32.500 -0.016 0.000 0.876 111 K HN 0.772 nan 8.250 nan 0.000 0.487 112 G N 1.971 110.770 108.800 -0.001 0.000 2.284 112 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.230 112 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.230 112 G C 0.079 174.977 174.900 -0.002 0.000 1.021 112 G CA 0.021 45.119 45.100 -0.003 0.000 0.619 112 G HN 0.956 nan 8.290 nan 0.000 0.510 113 A N 0.697 123.516 122.820 -0.001 0.000 2.371 113 A HA 0.629 4.948 4.320 -0.001 0.000 0.257 113 A C 0.911 178.505 177.584 0.016 0.000 1.089 113 A CA 0.866 52.904 52.037 0.001 0.000 0.794 113 A CB 0.356 19.354 19.000 -0.003 0.000 1.029 113 A HN 1.198 nan 8.150 nan 0.000 0.488 114 N N -0.297 118.417 118.700 0.024 0.000 2.143 114 N HA 0.451 5.191 4.740 -0.001 0.000 0.222 114 N C -0.379 175.169 175.510 0.063 0.000 1.264 114 N CA 0.574 53.660 53.050 0.059 0.000 0.897 114 N CB 0.653 39.185 38.487 0.076 0.000 1.092 114 N HN 0.870 nan 8.380 nan 0.000 0.516 115 A N -0.504 122.335 122.820 0.032 0.000 2.610 115 A HA 0.742 5.062 4.320 -0.001 0.000 0.291 115 A C -1.883 175.711 177.584 0.017 0.000 1.086 115 A CA -0.607 51.449 52.037 0.032 0.000 0.677 115 A CB 1.430 20.468 19.000 0.063 0.000 1.278 115 A HN -0.002 nan 8.150 nan 0.000 0.414 116 V N 1.696 121.620 119.914 0.017 0.000 2.482 116 V HA 0.443 4.562 4.120 -0.001 0.000 0.295 116 V C -0.065 176.057 176.094 0.047 0.000 1.026 116 V CA -0.205 62.110 62.300 0.025 0.000 0.856 116 V CB 1.212 33.031 31.823 -0.008 0.000 1.001 116 V HN 0.906 nan 8.190 nan 0.000 0.424 123 K N 1.087 121.525 120.400 0.063 0.000 2.323 123 K HA 0.778 5.098 4.320 -0.001 0.000 0.259 123 K C -0.678 175.986 176.600 0.107 0.000 0.947 123 K CA -0.666 55.673 56.287 0.088 0.000 0.819 123 K CB 1.692 34.244 32.500 0.087 0.000 1.109 123 K HN 0.860 nan 8.250 nan 0.000 0.429 124 R N 2.459 123.006 120.500 0.079 0.000 2.215 124 R HA 0.244 4.584 4.340 -0.001 0.000 0.336 124 R C -1.009 175.345 176.300 0.091 0.000 0.996 124 R CA 0.002 56.140 56.100 0.064 0.000 0.847 124 R CB 0.546 30.896 30.300 0.083 0.000 1.127 124 R HN 0.595 nan 8.270 nan 0.000 0.465 125 E N 3.569 123.846 120.200 0.128 0.000 2.331 125 E HA 0.381 4.731 4.350 -0.001 0.000 0.243 125 E C 0.074 176.729 176.600 0.092 0.000 0.925 125 E CA -0.138 56.336 56.400 0.122 0.000 0.760 125 E CB 1.429 31.232 29.700 0.171 0.000 1.254 125 E HN 0.918 nan 8.360 nan 0.000 0.419 126 G N 4.010 112.844 108.800 0.056 0.000 2.527 126 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.262 126 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.262 126 G C 0.100 175.014 174.900 0.024 0.000 1.153 126 G CA 0.183 45.306 45.100 0.038 0.000 0.954 126 G HN 0.664 nan 8.290 nan 0.000 0.552 127 D N 1.429 121.833 120.400 0.007 0.000 2.722 127 D HA 0.450 5.090 4.640 -0.001 0.000 0.239 127 D C 0.389 176.653 176.300 -0.059 0.000 1.249 127 D CA 0.202 54.196 54.000 -0.010 0.000 0.830 127 D CB 0.173 40.969 40.800 -0.007 0.000 1.025 127 D HN 0.587 nan 8.370 nan 0.000 0.486 128 K N 0.192 120.536 120.400 -0.093 0.000 2.498 128 K HA 0.548 4.868 4.320 -0.001 0.000 0.254 128 K C -0.559 175.836 176.600 -0.343 0.000 0.933 128 K CA -0.821 55.321 56.287 -0.241 0.000 0.806 128 K CB 2.479 34.826 32.500 -0.255 0.000 1.301 128 K HN 0.143 nan 8.250 nan 0.000 0.432 129 I N -1.682 118.570 120.570 -0.529 0.000 2.797 129 I HA 0.588 4.758 4.170 -0.001 0.000 0.307 129 I C -1.249 174.448 176.117 -0.700 0.000 1.033 129 I CA -0.979 60.012 61.300 -0.514 0.000 1.071 129 I CB 1.335 38.956 38.000 -0.632 0.000 1.255 129 I HN 0.432 nan 8.210 nan 0.000 0.445 130 Y N 2.802 123.020 120.300 -0.137 0.000 2.326 130 Y HA 0.570 5.120 4.550 -0.001 0.000 0.329 130 Y C -0.530 175.323 175.900 -0.080 0.000 0.973 130 Y CA -0.953 57.093 58.100 -0.090 0.000 1.162 130 Y CB 2.135 40.558 38.460 -0.063 0.000 1.147 130 Y HN 0.275 nan 8.280 nan 0.000 0.456 131 V N 5.351 125.284 119.914 0.031 0.000 2.350 131 V HA 0.150 4.269 4.120 -0.001 0.000 0.276 131 V C 0.119 176.225 176.094 0.020 0.000 1.028 131 V CA -0.436 61.869 62.300 0.008 0.000 0.860 131 V CB 1.257 33.068 31.823 -0.021 0.000 0.990 131 V HN 0.670 nan 8.190 nan 0.000 0.453 132 L N 4.278 125.508 121.223 0.013 0.000 2.640 132 L HA 0.408 4.748 4.340 -0.001 0.000 0.230 132 L C 0.806 177.657 176.870 -0.032 0.000 1.123 132 L CA 0.806 55.638 54.840 -0.014 0.000 0.900 132 L CB -0.506 41.549 42.059 -0.006 0.000 1.146 132 L HN 0.598 nan 8.230 nan 0.000 0.484 133 R N -0.141 120.354 120.500 -0.008 0.000 2.584 133 R HA 0.439 4.779 4.340 -0.001 0.000 0.276 133 R C -2.742 173.574 176.300 0.027 0.000 1.046 133 R CA -1.629 54.470 56.100 -0.002 0.000 0.906 133 R CB 2.194 32.498 30.300 0.007 0.000 1.215 133 R HN -0.230 nan 8.270 nan 0.000 0.449 134 P HA 0.003 nan 4.420 nan 0.000 0.269 134 P C -1.011 176.348 177.300 0.098 0.000 1.209 134 P CA -0.369 62.789 63.100 0.097 0.000 0.776 134 P CB 0.842 32.582 31.700 0.066 0.000 0.876 135 V N -0.100 119.908 119.914 0.157 0.000 2.604 135 V HA 0.858 4.977 4.120 -0.001 0.000 0.305 135 V C -0.367 175.857 176.094 0.216 0.000 1.043 135 V CA -1.207 61.175 62.300 0.136 0.000 0.888 135 V CB 1.500 33.383 31.823 0.100 0.000 0.995 135 V HN 0.644 nan 8.190 nan 0.000 0.429 136 A N 5.845 128.759 122.820 0.156 0.000 2.322 136 A HA 0.830 5.150 4.320 -0.001 0.000 0.269 136 A C -2.468 175.230 177.584 0.190 0.000 1.094 136 A CA -1.671 50.472 52.037 0.177 0.000 0.807 136 A CB -0.132 18.923 19.000 0.091 0.000 1.047 136 A HN 0.843 nan 8.150 nan 0.000 0.487 137 P HA 0.268 nan 4.420 nan 0.000 0.264 137 P C 0.914 178.328 177.300 0.191 0.000 1.193 137 P CA 1.867 65.075 63.100 0.179 0.000 0.763 137 P CB 0.628 32.433 31.700 0.174 0.000 0.810 138 G N 1.619 110.552 108.800 0.221 0.000 2.175 138 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 138 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 138 G C 0.266 175.284 174.900 0.198 0.000 0.982 138 G CA -0.203 45.106 45.100 0.348 0.000 0.641 138 G HN 0.644 nan 8.290 nan 0.000 0.527 139 Q N 0.707 120.582 119.800 0.126 0.000 2.330 139 Q HA 0.338 4.678 4.340 -0.001 0.000 0.279 139 Q C 0.792 176.812 176.000 0.033 0.000 1.024 139 Q CA 0.301 56.154 55.803 0.084 0.000 0.900 139 Q CB 0.062 28.847 28.738 0.078 0.000 1.221 139 Q HN 0.386 nan 8.270 nan 0.000 0.396 140 N N 2.744 121.458 118.700 0.023 0.000 2.727 140 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 140 N C -1.319 174.147 175.510 -0.072 0.000 1.048 140 N CA 1.136 54.179 53.050 -0.011 0.000 0.714 140 N CB -1.168 37.319 38.487 0.000 0.000 0.959 140 N HN 0.529 nan 8.380 nan 0.000 0.544 141 I N 0.061 120.545 120.570 -0.143 0.000 2.439 141 I HA 0.349 4.519 4.170 -0.001 0.000 0.285 141 I C 0.385 176.273 176.117 -0.383 0.000 1.021 141 I CA -0.824 60.263 61.300 -0.355 0.000 1.091 141 I CB 1.777 39.372 38.000 -0.675 0.000 1.242 141 I HN 0.117 nan 8.210 nan 0.000 0.439 142 A N 7.370 130.051 122.820 -0.231 0.000 2.457 142 A HA 0.434 4.754 4.320 -0.001 0.000 0.298 142 A C -0.357 177.136 177.584 -0.152 0.000 1.288 142 A CA 0.054 52.018 52.037 -0.120 0.000 0.956 142 A CB -0.545 18.415 19.000 -0.068 0.000 1.135 142 A HN 0.524 nan 8.150 nan 0.000 0.535 143 F N 1.056 121.015 119.950 0.014 0.000 2.440 143 F HA 0.199 4.725 4.527 -0.001 0.000 0.323 143 F C 1.581 177.384 175.800 0.006 0.000 1.192 143 F CA 0.460 58.472 58.000 0.021 0.000 1.252 143 F CB 0.626 39.640 39.000 0.023 0.000 1.214 143 F HN 0.456 nan 8.300 nan 0.000 0.578 144 T N 1.674 116.373 114.554 0.241 0.000 2.867 144 T HA 0.346 4.696 4.350 -0.001 0.000 0.297 144 T C 0.891 175.652 174.700 0.102 0.000 0.989 144 T CA 0.906 63.080 62.100 0.124 0.000 1.159 144 T CB -0.042 68.907 68.868 0.135 0.000 0.928 144 T HN 1.021 nan 8.240 nan 0.000 0.538 145 G N 3.444 112.277 108.800 0.055 0.000 2.143 145 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.249 145 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.249 145 G C 0.813 175.740 174.900 0.046 0.000 0.981 145 G CA 0.539 45.666 45.100 0.046 0.000 0.665 145 G HN 0.889 nan 8.290 nan 0.000 0.528 146 E N -0.568 119.668 120.200 0.060 0.000 2.268 146 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 146 E C 1.589 178.209 176.600 0.034 0.000 0.995 146 E CA 1.113 57.549 56.400 0.060 0.000 0.836 146 E CB -0.048 29.707 29.700 0.092 0.000 0.763 146 E HN 0.367 nan 8.360 nan 0.000 0.491 147 D N 0.711 121.124 120.400 0.021 0.000 2.154 147 D HA 0.010 4.649 4.640 -0.001 0.000 0.211 147 D C -0.075 176.236 176.300 0.017 0.000 0.977 147 D CA 0.839 54.847 54.000 0.013 0.000 0.869 147 D CB 0.612 41.413 40.800 0.001 0.000 1.022 147 D HN 0.049 nan 8.370 nan 0.000 0.461 148 V N 0.948 120.874 119.914 0.020 0.000 2.777 148 V HA 0.280 4.400 4.120 -0.001 0.000 0.306 148 V C -0.502 175.610 176.094 0.030 0.000 1.112 148 V CA -0.914 61.401 62.300 0.024 0.000 0.917 148 V CB 2.435 34.275 31.823 0.028 0.000 1.018 148 V HN -0.051 nan 8.190 nan 0.000 0.426 149 K N 2.187 122.602 120.400 0.025 0.000 2.106 149 K HA 0.491 4.811 4.320 -0.001 0.000 0.246 149 K C -0.234 176.378 176.600 0.020 0.000 0.987 149 K CA -0.914 55.388 56.287 0.026 0.000 0.904 149 K CB 1.539 34.050 32.500 0.018 0.000 1.071 149 K HN 0.493 nan 8.250 nan 0.000 0.453 150 K N 0.503 120.913 120.400 0.017 0.000 2.412 150 K HA -0.016 4.303 4.320 -0.001 0.000 0.281 150 K C 0.565 177.155 176.600 -0.018 0.000 1.027 150 K CA 1.118 57.402 56.287 -0.006 0.000 0.989 150 K CB 0.178 32.671 32.500 -0.011 0.000 0.935 150 K HN 0.836 nan 8.250 nan 0.000 0.475 151 G N 2.893 111.673 108.800 -0.033 0.000 2.176 151 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 151 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 151 G C -0.162 174.728 174.900 -0.016 0.000 0.979 151 G CA 0.054 45.136 45.100 -0.030 0.000 0.641 151 G HN 0.683 nan 8.290 nan 0.000 0.530 152 E N 0.118 120.314 120.200 -0.007 0.000 2.354 152 E HA 0.401 4.750 4.350 -0.001 0.000 0.269 152 E C 0.379 176.979 176.600 0.000 0.000 1.036 152 E CA -0.494 55.906 56.400 -0.001 0.000 0.876 152 E CB 1.715 31.419 29.700 0.006 0.000 1.009 152 E HN 0.089 nan 8.360 nan 0.000 0.416 153 V N 4.410 124.325 119.914 0.002 0.000 2.421 153 V HA -0.057 4.062 4.120 -0.001 0.000 0.271 153 V C 1.254 177.354 176.094 0.010 0.000 1.031 153 V CA 0.185 62.488 62.300 0.004 0.000 1.032 153 V CB 0.565 32.391 31.823 0.004 0.000 1.009 153 V HN 0.620 nan 8.190 nan 0.000 0.477 154 V N 3.602 123.524 119.914 0.013 0.000 3.125 154 V HA 0.376 4.495 4.120 -0.001 0.000 0.249 154 V C 0.468 176.573 176.094 0.018 0.000 1.113 154 V CA 0.590 62.901 62.300 0.017 0.000 1.106 154 V CB -0.164 31.672 31.823 0.023 0.000 0.768 154 V HN 0.511 nan 8.190 nan 0.000 0.468 155 L N 0.902 122.135 121.223 0.017 0.000 2.410 155 L HA 0.648 4.988 4.340 -0.001 0.000 0.270 155 L C -0.257 176.621 176.870 0.014 0.000 0.983 155 L CA -0.728 54.123 54.840 0.018 0.000 0.822 155 L CB 2.377 44.448 42.059 0.020 0.000 1.285 155 L HN 0.029 nan 8.230 nan 0.000 0.409 156 R N 1.788 122.297 120.500 0.015 0.000 2.500 156 R HA 0.255 4.595 4.340 -0.001 0.000 0.275 156 R C -0.272 176.034 176.300 0.010 0.000 1.051 156 R CA -0.500 55.608 56.100 0.013 0.000 1.088 156 R CB 0.792 31.101 30.300 0.016 0.000 1.063 156 R HN 0.360 nan 8.270 nan 0.000 0.511 157 K N 1.105 121.508 120.400 0.005 0.000 2.484 157 K HA 0.042 4.362 4.320 -0.001 0.000 0.280 157 K C 0.330 176.927 176.600 -0.004 0.000 1.013 157 K CA 1.356 57.642 56.287 -0.001 0.000 1.029 157 K CB 0.116 32.614 32.500 -0.002 0.000 0.902 157 K HN 0.772 nan 8.250 nan 0.000 0.481 158 G N 2.626 111.415 108.800 -0.018 0.000 2.157 158 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 158 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 158 G C 0.050 174.938 174.900 -0.019 0.000 0.979 158 G CA 0.307 45.385 45.100 -0.037 0.000 0.650 158 G HN 0.664 nan 8.290 nan 0.000 0.529 159 T N 1.334 115.890 114.554 0.003 0.000 2.834 159 T HA 0.438 4.787 4.350 -0.001 0.000 0.298 159 T C 1.016 175.734 174.700 0.031 0.000 0.966 159 T CA 0.156 62.271 62.100 0.026 0.000 1.141 159 T CB 0.889 69.774 68.868 0.029 0.000 0.905 159 T HN 0.321 nan 8.240 nan 0.000 0.535 160 I N 4.545 125.155 120.570 0.066 0.000 2.421 160 I HA 0.131 4.301 4.170 -0.001 0.000 0.291 160 I C 0.506 176.678 176.117 0.091 0.000 1.089 160 I CA -0.291 61.074 61.300 0.109 0.000 1.354 160 I CB 0.169 38.296 38.000 0.211 0.000 1.413 160 I HN 0.390 nan 8.210 nan 0.000 0.513 161 L N 7.659 128.927 121.223 0.075 0.000 2.453 161 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 161 L C 0.517 177.420 176.870 0.055 0.000 1.182 161 L CA 0.195 55.069 54.840 0.056 0.000 0.858 161 L CB 0.127 42.214 42.059 0.046 0.000 1.120 161 L HN 0.627 nan 8.230 nan 0.000 0.474 162 R N 3.033 123.559 120.500 0.045 0.000 2.919 162 R HA 0.362 4.702 4.340 -0.001 0.000 0.260 162 R C -1.776 174.541 176.300 0.029 0.000 1.067 162 R CA -1.700 54.423 56.100 0.038 0.000 1.003 162 R CB 0.623 30.946 30.300 0.038 0.000 1.192 162 R HN 0.236 nan 8.270 nan 0.000 0.488 163 P HA -0.289 nan 4.420 nan 0.000 0.216 163 P C 0.956 178.267 177.300 0.017 0.000 1.154 163 P CA 1.473 64.584 63.100 0.018 0.000 0.865 163 P CB 0.185 31.894 31.700 0.015 0.000 0.789 164 Q N -0.773 119.037 119.800 0.018 0.000 2.172 164 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 164 Q C 1.232 177.242 176.000 0.018 0.000 0.964 164 Q CA 1.449 57.262 55.803 0.016 0.000 0.855 164 Q CB -1.099 27.648 28.738 0.015 0.000 0.918 164 Q HN 0.277 nan 8.270 nan 0.000 0.444 165 D N 1.338 121.751 120.400 0.022 0.000 2.117 165 D HA -0.079 4.560 4.640 -0.001 0.000 0.198 165 D C 2.196 178.510 176.300 0.023 0.000 0.982 165 D CA 1.166 55.181 54.000 0.024 0.000 0.828 165 D CB 0.027 40.844 40.800 0.029 0.000 0.967 165 D HN 0.124 nan 8.370 nan 0.000 0.464 166 V N 1.713 121.641 119.914 0.023 0.000 2.515 166 V HA -0.111 4.009 4.120 -0.001 0.000 0.250 166 V C 1.562 177.666 176.094 0.017 0.000 1.058 166 V CA 0.880 63.193 62.300 0.021 0.000 1.064 166 V CB -0.727 31.108 31.823 0.021 0.000 0.675 166 V HN 0.158 nan 8.190 nan 0.000 0.461 170 K N 2.021 122.434 120.400 0.022 0.000 2.057 170 K HA 0.043 4.363 4.320 -0.001 0.000 0.206 170 K C 1.862 178.466 176.600 0.006 0.000 1.050 170 K CA 1.857 58.152 56.287 0.013 0.000 0.935 170 K CB -0.118 32.385 32.500 0.005 0.000 0.715 170 K HN 0.327 nan 8.250 nan 0.000 0.439 171 A N -0.008 122.815 122.820 0.005 0.000 2.019 171 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 171 A C 1.809 179.402 177.584 0.014 0.000 1.164 171 A CA 1.221 53.252 52.037 -0.010 0.000 0.644 171 A CB -0.387 18.609 19.000 -0.006 0.000 0.805 171 A HN 0.294 nan 8.150 nan 0.000 0.449 172 L N -1.421 119.844 121.223 0.070 0.000 2.558 172 L HA 0.248 4.587 4.340 -0.001 0.000 0.225 172 L C 1.677 178.674 176.870 0.211 0.000 1.128 172 L CA 1.231 56.174 54.840 0.171 0.000 0.868 172 L CB -0.112 42.028 42.059 0.135 0.000 1.006 172 L HN 0.596 nan 8.230 nan 0.000 0.454 173 G N -0.148 108.711 108.800 0.097 0.000 2.132 173 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.234 173 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.234 173 G C 0.318 175.269 174.900 0.085 0.000 0.989 173 G CA -0.053 45.099 45.100 0.087 0.000 0.676 173 G HN 0.252 nan 8.290 nan 0.000 0.522 174 I N 0.596 121.208 120.570 0.070 0.000 2.322 174 I HA 0.245 4.415 4.170 -0.001 0.000 0.292 174 I C 1.448 177.587 176.117 0.037 0.000 1.060 174 I CA -0.359 60.973 61.300 0.053 0.000 1.309 174 I CB 1.136 39.164 38.000 0.048 0.000 1.415 174 I HN 0.067 nan 8.210 nan 0.000 0.492 175 K N 4.859 125.279 120.400 0.033 0.000 2.166 175 K HA 0.143 4.462 4.320 -0.001 0.000 0.201 175 K C 0.057 176.671 176.600 0.022 0.000 1.052 175 K CA 0.789 57.091 56.287 0.025 0.000 0.969 175 K CB 0.229 32.742 32.500 0.023 0.000 0.761 175 K HN 0.439 nan 8.250 nan 0.000 0.459 176 K N 1.504 121.918 120.400 0.024 0.000 2.463 176 K HA 0.280 4.599 4.320 -0.001 0.000 0.255 176 K C -1.493 175.120 176.600 0.022 0.000 0.942 176 K CA -0.455 55.845 56.287 0.021 0.000 0.814 176 K CB 2.894 35.405 32.500 0.019 0.000 1.122 176 K HN -0.184 nan 8.250 nan 0.000 0.425 177 V N 4.373 124.300 119.914 0.022 0.000 2.439 177 V HA 0.333 4.453 4.120 -0.001 0.000 0.282 177 V C -2.425 173.681 176.094 0.019 0.000 1.039 177 V CA -2.534 59.779 62.300 0.021 0.000 0.913 177 V CB 1.384 33.221 31.823 0.023 0.000 0.983 177 V HN 0.548 nan 8.190 nan 0.000 0.460 178 P HA 0.219 nan 4.420 nan 0.000 0.275 178 P C -0.737 176.570 177.300 0.012 0.000 1.276 178 P CA 0.303 63.411 63.100 0.014 0.000 0.782 178 P CB 0.697 32.403 31.700 0.011 0.000 0.851 179 V N 1.182 121.104 119.914 0.014 0.000 2.960 179 V HA 0.578 4.697 4.120 -0.001 0.000 0.315 179 V C -0.032 176.068 176.094 0.010 0.000 1.087 179 V CA -1.327 60.980 62.300 0.012 0.000 0.982 179 V CB 2.028 33.863 31.823 0.021 0.000 1.039 179 V HN 0.105 nan 8.190 nan 0.000 0.437 180 K N 1.708 122.109 120.400 0.002 0.000 2.436 180 K HA 0.297 4.617 4.320 -0.001 0.000 0.275 180 K C -0.215 176.398 176.600 0.021 0.000 0.999 180 K CA -0.015 56.274 56.287 0.004 0.000 0.980 180 K CB 1.309 33.800 32.500 -0.016 0.000 0.919 180 K HN 0.650 nan 8.250 nan 0.000 0.484 181 V N 3.856 123.785 119.914 0.024 0.000 2.740 181 V HA -0.047 4.073 4.120 -0.001 0.000 0.303 181 V C 0.935 177.057 176.094 0.046 0.000 1.054 181 V CA 0.045 62.365 62.300 0.033 0.000 1.106 181 V CB 0.230 32.071 31.823 0.030 0.000 0.957 181 V HN 0.549 nan 8.190 nan 0.000 0.486 182 K N 5.523 125.958 120.400 0.058 0.000 2.436 182 K HA 0.163 4.482 4.320 -0.001 0.000 0.282 182 K C -2.364 174.281 176.600 0.074 0.000 1.044 182 K CA -1.218 55.116 56.287 0.079 0.000 1.028 182 K CB 0.195 32.742 32.500 0.078 0.000 0.919 182 K HN 0.435 nan 8.250 nan 0.000 0.474 183 P HA -0.044 nan 4.420 nan 0.000 0.262 183 P C -0.779 176.572 177.300 0.084 0.000 1.199 183 P CA 0.294 63.444 63.100 0.083 0.000 0.763 183 P CB 0.375 32.131 31.700 0.093 0.000 0.790 184 K N 2.106 122.553 120.400 0.078 0.000 2.322 184 K HA 0.330 4.649 4.320 -0.001 0.000 0.283 184 K C -0.518 176.140 176.600 0.097 0.000 1.042 184 K CA -0.470 55.864 56.287 0.079 0.000 0.958 184 K CB 0.750 33.295 32.500 0.076 0.000 0.984 184 K HN 0.174 nan 8.250 nan 0.000 0.473 185 V N 2.697 122.669 119.914 0.097 0.000 2.340 185 V HA 0.197 4.317 4.120 -0.001 0.000 0.277 185 V C 0.472 176.648 176.094 0.137 0.000 1.017 185 V CA -1.063 61.302 62.300 0.109 0.000 0.820 185 V CB 1.338 33.213 31.823 0.087 0.000 1.028 185 V HN 0.956 nan 8.190 nan 0.000 0.436 186 G N 4.466 113.390 108.800 0.207 0.000 2.491 186 G HA2 0.503 4.462 3.960 -0.001 0.000 0.238 186 G HA3 0.503 4.462 3.960 -0.001 0.000 0.238 186 G C -0.550 174.497 174.900 0.245 0.000 1.277 186 G CA -0.017 45.293 45.100 0.350 0.000 0.851 186 G HN 0.637 nan 8.290 nan 0.000 0.573 187 I N 1.838 122.577 120.570 0.283 0.000 2.497 187 I HA 0.303 4.472 4.170 -0.001 0.000 0.284 187 I C -0.561 175.672 176.117 0.193 0.000 1.060 187 I CA -0.330 61.073 61.300 0.171 0.000 1.071 187 I CB 1.801 39.857 38.000 0.094 0.000 1.216 187 I HN 0.234 nan 8.210 nan 0.000 0.442 188 I N 6.624 127.268 120.570 0.124 0.000 2.406 188 I HA 0.440 4.609 4.170 -0.001 0.000 0.290 188 I C -0.603 175.536 176.117 0.038 0.000 0.999 188 I CA -0.719 60.631 61.300 0.083 0.000 1.124 188 I CB 1.837 39.844 38.000 0.012 0.000 1.289 188 I HN 0.280 nan 8.210 nan 0.000 0.441 189 I N 5.272 125.861 120.570 0.031 0.000 2.339 189 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 189 I C 0.447 176.559 176.117 -0.008 0.000 0.994 189 I CA -0.379 60.927 61.300 0.010 0.000 1.191 189 I CB 1.237 39.246 38.000 0.015 0.000 1.343 189 I HN 0.561 nan 8.210 nan 0.000 0.458 190 T N 1.656 116.194 114.554 -0.027 0.000 2.945 190 T HA 0.902 5.251 4.350 -0.001 0.000 0.286 190 T C 0.130 174.808 174.700 -0.037 0.000 1.025 190 T CA -0.865 61.211 62.100 -0.039 0.000 1.039 190 T CB 2.243 71.073 68.868 -0.064 0.000 1.068 190 T HN 1.108 nan 8.240 nan 0.000 0.497 191 G N 0.326 109.106 108.800 -0.033 0.000 2.350 191 G HA2 0.302 4.262 3.960 -0.001 0.000 0.274 191 G HA3 0.302 4.262 3.960 -0.001 0.000 0.274 191 G C 0.204 175.094 174.900 -0.016 0.000 1.621 191 G CA -0.068 45.015 45.100 -0.029 0.000 0.935 191 G HN 1.225 nan 8.290 nan 0.000 0.694 192 S N 0.320 116.012 115.700 -0.013 0.000 2.496 192 S HA 0.067 4.537 4.470 -0.001 0.000 0.224 192 S C 1.129 175.730 174.600 0.002 0.000 0.996 192 S CA 1.171 59.367 58.200 -0.006 0.000 0.927 192 S CB 0.260 63.456 63.200 -0.006 0.000 0.774 192 S HN 0.488 nan 8.310 nan 0.000 0.524 193 E N 1.264 121.466 120.200 0.003 0.000 2.465 193 E HA 0.325 4.675 4.350 -0.001 0.000 0.191 193 E C -0.048 176.566 176.600 0.023 0.000 1.053 193 E CA -0.123 56.285 56.400 0.012 0.000 0.869 193 E CB -0.123 29.584 29.700 0.011 0.000 0.977 193 E HN 0.582 nan 8.360 nan 0.000 0.483 194 L N 1.932 123.167 121.223 0.019 0.000 2.380 194 L HA 0.301 4.640 4.340 -0.001 0.000 0.273 194 L C 0.714 177.605 176.870 0.035 0.000 1.138 194 L CA -0.281 54.576 54.840 0.027 0.000 0.832 194 L CB 0.280 42.348 42.059 0.015 0.000 1.124 194 L HN -0.012 nan 8.230 nan 0.000 0.454 195 I N -1.169 119.432 120.570 0.051 0.000 3.170 195 I HA 0.503 4.673 4.170 -0.001 0.000 0.312 195 I C 0.313 176.450 176.117 0.033 0.000 1.085 195 I CA -0.758 60.570 61.300 0.048 0.000 0.999 195 I CB 1.814 39.859 38.000 0.075 0.000 1.233 195 I HN 0.348 nan 8.210 nan 0.000 0.467 196 E N 0.545 120.756 120.200 0.018 0.000 2.364 196 E HA 0.110 4.460 4.350 -0.001 0.000 0.196 196 E C -0.432 176.157 176.600 -0.018 0.000 0.990 196 E CA 0.564 56.965 56.400 0.001 0.000 0.886 196 E CB 0.446 30.145 29.700 -0.002 0.000 0.866 196 E HN 0.746 nan 8.360 nan 0.000 0.493 197 E N -1.655 118.528 120.200 -0.029 0.000 2.390 197 E HA 0.218 4.568 4.350 -0.001 0.000 0.280 197 E C -2.369 174.144 176.600 -0.145 0.000 0.992 197 E CA -1.761 54.590 56.400 -0.081 0.000 0.790 197 E CB 1.759 31.418 29.700 -0.068 0.000 1.248 197 E HN -0.221 nan 8.360 nan 0.000 0.447 198 P HA -0.148 nan 4.420 nan 0.000 0.223 198 P C 1.284 178.357 177.300 -0.379 0.000 1.151 198 P CA 1.195 63.874 63.100 -0.701 0.000 0.787 198 P CB 0.153 31.302 31.700 -0.919 0.000 0.788 199 S N -1.460 114.132 115.700 -0.179 0.000 2.481 199 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 199 S C 0.877 175.476 174.600 -0.003 0.000 0.996 199 S CA -0.020 58.139 58.200 -0.069 0.000 0.942 199 S CB -0.882 62.284 63.200 -0.056 0.000 0.768 199 S HN 0.190 nan 8.310 nan 0.000 0.520 200 E N 1.815 122.020 120.200 0.007 0.000 2.418 200 E HA -0.008 4.342 4.350 -0.001 0.000 0.261 200 E C 1.281 177.937 176.600 0.093 0.000 1.070 200 E CA 0.370 56.798 56.400 0.046 0.000 0.931 200 E CB 0.440 30.169 29.700 0.047 0.000 0.954 200 E HN 0.688 nan 8.360 nan 0.000 0.439 201 E N 2.050 122.293 120.200 0.072 0.000 2.204 201 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 201 E C 1.692 178.343 176.600 0.085 0.000 0.989 201 E CA 1.026 57.471 56.400 0.074 0.000 0.824 201 E CB -0.169 29.559 29.700 0.045 0.000 0.756 201 E HN 0.673 nan 8.360 nan 0.000 0.477 202 G N 0.803 109.656 108.800 0.088 0.000 2.448 202 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 202 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 202 G C 1.261 176.225 174.900 0.107 0.000 1.127 202 G CA 0.533 45.681 45.100 0.079 0.000 0.766 202 G HN 0.382 nan 8.290 nan 0.000 0.552 203 F N 1.144 121.098 119.950 0.007 0.000 2.134 203 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 203 F C 2.598 178.404 175.800 0.010 0.000 1.097 203 F CA 1.629 59.634 58.000 0.009 0.000 1.264 203 F CB 0.121 39.126 39.000 0.008 0.000 1.001 203 F HN 0.048 nan 8.300 nan 0.000 0.479 204 K N 0.011 120.383 120.400 -0.047 0.000 2.365 204 K HA -0.100 4.219 4.320 -0.001 0.000 0.199 204 K C 1.574 178.096 176.600 -0.130 0.000 1.045 204 K CA 1.208 57.413 56.287 -0.136 0.000 0.962 204 K CB -0.069 32.433 32.500 0.003 0.000 0.759 204 K HN 0.410 nan 8.250 nan 0.000 0.469 205 E N -0.940 119.211 120.200 -0.082 0.000 2.442 205 E HA 0.021 4.370 4.350 -0.001 0.000 0.195 205 E C 0.809 177.360 176.600 -0.082 0.000 1.030 205 E CA 0.467 56.830 56.400 -0.061 0.000 0.869 205 E CB 0.610 30.296 29.700 -0.022 0.000 0.857 205 E HN 0.437 nan 8.360 nan 0.000 0.505 206 G N 1.284 110.004 108.800 -0.133 0.000 2.227 206 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.168 206 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.168 206 G C 0.003 174.864 174.900 -0.065 0.000 1.006 206 G CA -0.634 44.391 45.100 -0.124 0.000 0.684 206 G HN -0.063 nan 8.290 nan 0.000 0.489 207 K N 0.649 121.035 120.400 -0.024 0.000 2.401 207 K HA 0.399 4.718 4.320 -0.001 0.000 0.278 207 K C 0.335 176.994 176.600 0.099 0.000 1.018 207 K CA 0.084 56.396 56.287 0.041 0.000 0.981 207 K CB 1.223 33.764 32.500 0.068 0.000 0.933 207 K HN 0.338 nan 8.250 nan 0.000 0.477 208 I N 2.491 123.120 120.570 0.098 0.000 2.353 208 I HA 0.055 4.224 4.170 -0.001 0.000 0.293 208 I C 0.227 176.426 176.117 0.137 0.000 0.992 208 I CA -0.901 60.479 61.300 0.134 0.000 1.268 208 I CB 1.536 39.589 38.000 0.087 0.000 1.387 208 I HN 0.149 nan 8.210 nan 0.000 0.478 209 V N 5.676 125.691 119.914 0.168 0.000 2.585 209 V HA -0.018 4.102 4.120 -0.001 0.000 0.296 209 V C 0.691 176.820 176.094 0.057 0.000 1.035 209 V CA -0.046 62.306 62.300 0.086 0.000 1.084 209 V CB 0.653 32.497 31.823 0.035 0.000 0.953 209 V HN 0.633 nan 8.190 nan 0.000 0.483 210 E N 3.726 123.947 120.200 0.034 0.000 2.052 210 E HA 0.137 4.487 4.350 -0.001 0.000 0.283 210 E C 0.800 177.410 176.600 0.017 0.000 1.071 210 E CA 0.253 56.668 56.400 0.025 0.000 0.851 210 E CB 1.215 30.925 29.700 0.017 0.000 1.066 210 E HN 0.913 nan 8.360 nan 0.000 0.396 211 T N 0.774 115.341 114.554 0.021 0.000 2.975 211 T HA 0.111 4.461 4.350 -0.001 0.000 0.257 211 T C 0.958 175.666 174.700 0.013 0.000 1.003 211 T CA -0.259 61.850 62.100 0.014 0.000 0.932 211 T CB 0.158 69.037 68.868 0.019 0.000 1.087 211 T HN 0.137 nan 8.240 nan 0.000 0.512 212 N N 1.992 120.703 118.700 0.019 0.000 2.381 212 N HA -0.013 4.727 4.740 -0.001 0.000 0.182 212 N C 1.945 177.461 175.510 0.010 0.000 1.025 212 N CA 1.099 54.162 53.050 0.021 0.000 0.888 212 N CB -0.189 38.315 38.487 0.029 0.000 0.965 212 N HN 0.484 nan 8.380 nan 0.000 0.438 213 S N 0.411 116.116 115.700 0.007 0.000 2.345 213 S HA -0.031 4.438 4.470 -0.001 0.000 0.220 213 S C 1.079 175.672 174.600 -0.011 0.000 1.031 213 S CA 0.195 58.397 58.200 0.004 0.000 0.996 213 S CB -0.179 63.023 63.200 0.005 0.000 0.882 213 S HN 0.186 nan 8.310 nan 0.000 0.445 217 Q N 0.668 120.430 119.800 -0.063 0.000 2.084 217 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 217 Q C 2.031 177.993 176.000 -0.063 0.000 0.978 217 Q CA 1.942 57.717 55.803 -0.046 0.000 0.844 217 Q CB -0.161 28.556 28.738 -0.036 0.000 0.898 217 Q HN 0.573 nan 8.270 nan 0.000 0.426 218 G N 0.155 108.907 108.800 -0.081 0.000 2.421 218 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 218 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 218 G C 1.261 176.085 174.900 -0.127 0.000 1.143 218 G CA 0.277 45.325 45.100 -0.086 0.000 0.784 218 G HN 0.119 nan 8.290 nan 0.000 0.541 219 L N 0.462 121.556 121.223 -0.216 0.000 2.072 219 L HA 0.111 4.451 4.340 -0.001 0.000 0.205 219 L C 3.027 179.826 176.870 -0.118 0.000 1.079 219 L CA 0.789 55.396 54.840 -0.388 0.000 0.752 219 L CB -0.615 40.785 42.059 -1.098 0.000 0.906 219 L HN 0.088 nan 8.230 nan 0.000 0.436 220 V N -0.590 119.301 119.914 -0.040 0.000 2.307 220 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 220 V C 2.383 178.514 176.094 0.061 0.000 1.045 220 V CA 1.596 63.978 62.300 0.137 0.000 1.024 220 V CB -0.438 31.443 31.823 0.096 0.000 0.651 220 V HN 0.458 nan 8.190 nan 0.000 0.449 221 E N -0.127 120.064 120.200 -0.015 0.000 2.153 221 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 221 E C 2.228 178.744 176.600 -0.140 0.000 0.988 221 E CA 1.383 57.753 56.400 -0.050 0.000 0.811 221 E CB -0.131 29.538 29.700 -0.051 0.000 0.746 221 E HN 0.534 nan 8.360 nan 0.000 0.466 222 K N 0.294 120.567 120.400 -0.212 0.000 2.097 222 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 222 K C 0.205 176.307 176.600 -0.830 0.000 1.050 222 K CA 0.942 56.949 56.287 -0.467 0.000 0.938 222 K CB 0.094 32.288 32.500 -0.510 0.000 0.718 222 K HN -0.032 nan 8.250 nan 0.000 0.442 223 F N 0.759 120.485 119.950 -0.372 0.000 2.550 223 F HA 0.262 4.789 4.527 -0.001 0.000 0.312 223 F C -0.652 174.782 175.800 -0.611 0.000 1.256 223 F CA -0.780 56.714 58.000 -0.842 0.000 1.182 223 F CB 0.083 38.873 39.000 -0.350 0.000 1.383 223 F HN -0.019 nan 8.300 nan 0.000 0.541 224 F N -1.892 118.125 119.950 0.111 0.000 2.619 224 F HA -0.213 4.313 4.527 -0.001 0.000 0.425 224 F C 1.197 177.033 175.800 0.059 0.000 0.575 224 F CA 0.121 58.163 58.000 0.070 0.000 1.289 224 F CB -1.787 37.250 39.000 0.062 0.000 1.859 224 F HN 0.290 nan 8.300 nan 0.000 0.280 225 G N 0.090 108.995 108.800 0.175 0.000 2.491 225 G HA2 0.553 4.513 3.960 -0.001 0.000 0.327 225 G HA3 0.553 4.513 3.960 -0.001 0.000 0.327 225 G C -0.970 173.979 174.900 0.081 0.000 1.189 225 G CA -0.161 45.017 45.100 0.131 0.000 0.956 225 G HN 0.314 nan 8.290 nan 0.000 0.491 226 E N 0.863 121.104 120.200 0.068 0.000 2.129 226 E HA 0.387 4.736 4.350 -0.001 0.000 0.268 226 E C -2.518 174.103 176.600 0.036 0.000 0.900 226 E CA -2.189 54.236 56.400 0.041 0.000 0.755 226 E CB 2.329 32.051 29.700 0.036 0.000 1.117 226 E HN 0.187 nan 8.360 nan 0.000 0.410 227 P HA 0.236 nan 4.420 nan 0.000 0.280 227 P C -0.654 176.633 177.300 -0.023 0.000 1.244 227 P CA -0.147 62.960 63.100 0.012 0.000 0.784 227 P CB 0.963 32.663 31.700 0.001 0.000 0.913 228 I N 3.669 124.217 120.570 -0.037 0.000 2.418 228 I HA 0.222 4.391 4.170 -0.001 0.000 0.287 228 I C -0.151 175.800 176.117 -0.276 0.000 1.008 228 I CA -1.026 60.179 61.300 -0.159 0.000 1.104 228 I CB 1.480 39.387 38.000 -0.155 0.000 1.264 228 I HN 0.070 nan 8.210 nan 0.000 0.438 229 L N 7.074 128.112 121.223 -0.308 0.000 2.305 229 L HA 0.201 4.540 4.340 -0.001 0.000 0.281 229 L C -0.143 176.465 176.870 -0.436 0.000 1.085 229 L CA 0.359 55.054 54.840 -0.241 0.000 0.813 229 L CB 0.165 42.147 42.059 -0.129 0.000 1.157 229 L HN 0.464 nan 8.230 nan 0.000 0.436 230 Y N 1.204 121.503 120.300 -0.001 0.000 2.557 230 Y HA 0.485 5.034 4.550 -0.001 0.000 0.247 230 Y C 1.340 177.235 175.900 -0.008 0.000 1.164 230 Y CA 0.087 58.184 58.100 -0.004 0.000 1.218 230 Y CB 0.105 38.562 38.460 -0.006 0.000 1.210 230 Y HN 0.781 nan 8.280 nan 0.000 0.529 231 G N 0.372 109.222 108.800 0.083 0.000 2.855 231 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.352 231 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.352 231 G C -0.792 174.137 174.900 0.049 0.000 1.415 231 G CA -0.632 44.497 45.100 0.048 0.000 0.871 231 G HN 0.026 nan 8.290 nan 0.000 0.543 232 V N 1.530 121.461 119.914 0.027 0.000 2.427 232 V HA 0.491 4.610 4.120 -0.001 0.000 0.268 232 V C 1.117 177.220 176.094 0.014 0.000 1.046 232 V CA 0.276 62.587 62.300 0.017 0.000 0.970 232 V CB 0.477 32.306 31.823 0.011 0.000 1.001 232 V HN 0.985 nan 8.190 nan 0.000 0.476 233 L N 5.806 127.033 121.223 0.007 0.000 2.325 233 L HA 0.825 5.165 4.340 -0.001 0.000 0.278 233 L C -2.128 174.734 176.870 -0.013 0.000 1.023 233 L CA -1.706 53.133 54.840 -0.001 0.000 0.811 233 L CB 1.803 43.858 42.059 -0.007 0.000 1.249 233 L HN 0.356 nan 8.230 nan 0.000 0.431 234 P HA 0.116 nan 4.420 nan 0.000 0.286 234 P C -1.062 176.223 177.300 -0.024 0.000 1.293 234 P CA -0.279 62.812 63.100 -0.015 0.000 0.770 234 P CB 0.577 32.272 31.700 -0.009 0.000 1.206 235 D N 0.294 120.681 120.400 -0.022 0.000 2.453 235 D HA 0.300 4.939 4.640 -0.001 0.000 0.223 235 D C -0.558 175.728 176.300 -0.023 0.000 1.183 235 D CA 0.511 54.495 54.000 -0.027 0.000 0.933 235 D CB -0.478 40.310 40.800 -0.021 0.000 1.038 235 D HN 0.236 nan 8.370 nan 0.000 0.513 236 D N -0.284 120.098 120.400 -0.029 0.000 2.970 236 D HA 0.005 4.644 4.640 -0.001 0.000 0.344 236 D C 0.929 177.211 176.300 -0.031 0.000 1.365 236 D CA -0.422 53.563 54.000 -0.024 0.000 0.910 236 D CB 0.678 41.467 40.800 -0.019 0.000 1.445 236 D HN 0.202 nan 8.370 nan 0.000 0.532 237 E N -0.405 119.781 120.200 -0.025 0.000 2.268 237 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 237 E C 1.168 177.747 176.600 -0.035 0.000 0.995 237 E CA 1.333 57.717 56.400 -0.027 0.000 0.836 237 E CB -0.118 29.571 29.700 -0.019 0.000 0.763 237 E HN 0.241 nan 8.360 nan 0.000 0.491 238 S N 0.753 116.433 115.700 -0.032 0.000 2.469 238 S HA -0.114 4.356 4.470 -0.001 0.000 0.238 238 S C 1.850 176.419 174.600 -0.051 0.000 0.998 238 S CA 0.702 58.881 58.200 -0.034 0.000 0.957 238 S CB -0.568 62.618 63.200 -0.023 0.000 0.764 238 S HN 0.325 nan 8.310 nan 0.000 0.514 239 I N 1.089 121.621 120.570 -0.063 0.000 2.130 239 I HA 0.080 4.250 4.170 -0.001 0.000 0.234 239 I C 0.939 176.992 176.117 -0.106 0.000 1.067 239 I CA 0.865 62.111 61.300 -0.089 0.000 1.339 239 I CB -0.272 37.664 38.000 -0.106 0.000 1.073 239 I HN 0.205 nan 8.210 nan 0.000 0.405 240 I N 2.166 122.675 120.570 -0.101 0.000 2.389 240 I HA -0.006 4.164 4.170 -0.001 0.000 0.295 240 I C 0.262 176.335 176.117 -0.073 0.000 1.117 240 I CA 0.197 61.437 61.300 -0.100 0.000 1.317 240 I CB 0.039 37.989 38.000 -0.083 0.000 1.431 240 I HN 0.275 nan 8.210 nan 0.000 0.521 241 K N 3.192 123.541 120.400 -0.085 0.000 3.230 241 K HA -0.186 4.134 4.320 -0.001 0.000 0.285 241 K C 0.770 177.331 176.600 -0.065 0.000 1.196 241 K CA 0.660 56.903 56.287 -0.073 0.000 0.838 241 K CB -0.798 31.671 32.500 -0.052 0.000 1.262 241 K HN 0.610 nan 8.250 nan 0.000 0.492 242 E N -1.591 118.567 120.200 -0.071 0.000 2.182 242 E HA 0.137 4.487 4.350 -0.001 0.000 0.195 242 E C 1.333 177.884 176.600 -0.082 0.000 0.933 242 E CA 1.355 57.719 56.400 -0.059 0.000 0.940 242 E CB 0.182 29.856 29.700 -0.043 0.000 0.945 242 E HN 0.271 nan 8.360 nan 0.000 0.477 243 T N 2.136 116.627 114.554 -0.104 0.000 2.937 243 T HA 0.018 4.367 4.350 -0.001 0.000 0.260 243 T C 2.017 176.554 174.700 -0.272 0.000 1.051 243 T CA 0.436 62.435 62.100 -0.168 0.000 1.141 243 T CB -0.031 68.762 68.868 -0.125 0.000 0.879 243 T HN -0.027 nan 8.240 nan 0.000 0.459 244 L N 0.690 121.792 121.223 -0.201 0.000 2.156 244 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 244 L C 2.650 179.415 176.870 -0.176 0.000 1.095 244 L CA 1.290 56.008 54.840 -0.203 0.000 0.770 244 L CB -0.081 41.882 42.059 -0.160 0.000 0.914 244 L HN 0.070 nan 8.230 nan 0.000 0.439 245 E N 0.008 120.126 120.200 -0.137 0.000 2.076 245 E HA -0.231 4.119 4.350 -0.001 0.000 0.190 245 E C 2.066 178.605 176.600 -0.102 0.000 0.979 245 E CA 0.797 57.136 56.400 -0.101 0.000 0.807 245 E CB 0.107 29.764 29.700 -0.071 0.000 0.761 245 E HN 0.390 nan 8.360 nan 0.000 0.454 246 K N 0.297 120.626 120.400 -0.119 0.000 2.103 246 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 246 K C 1.929 178.448 176.600 -0.135 0.000 1.048 246 K CA 1.248 57.478 56.287 -0.094 0.000 0.930 246 K CB -0.049 32.408 32.500 -0.072 0.000 0.716 246 K HN 0.039 nan 8.250 nan 0.000 0.444 247 A N 0.995 123.613 122.820 -0.336 0.000 1.968 247 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 247 A C 1.774 179.289 177.584 -0.115 0.000 1.169 247 A CA 1.210 53.000 52.037 -0.412 0.000 0.638 247 A CB -0.154 18.377 19.000 -0.782 0.000 0.812 247 A HN 0.265 nan 8.150 nan 0.000 0.446 248 K N -0.172 120.165 120.400 -0.105 0.000 2.288 248 K HA 0.026 4.346 4.320 -0.001 0.000 0.201 248 K C 1.338 177.930 176.600 -0.013 0.000 1.048 248 K CA 0.881 57.140 56.287 -0.046 0.000 0.956 248 K CB -0.019 32.443 32.500 -0.065 0.000 0.746 248 K HN 0.437 nan 8.250 nan 0.000 0.461 249 N N 0.499 119.192 118.700 -0.012 0.000 2.409 249 N HA -0.044 4.696 4.740 -0.001 0.000 0.174 249 N C 0.937 176.469 175.510 0.037 0.000 1.037 249 N CA 0.744 53.799 53.050 0.009 0.000 0.898 249 N CB 0.456 38.944 38.487 0.002 0.000 1.010 249 N HN 0.265 nan 8.380 nan 0.000 0.445 250 E N -0.270 119.968 120.200 0.063 0.000 2.400 250 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 250 E C 0.064 176.732 176.600 0.112 0.000 1.012 250 E CA 0.182 56.642 56.400 0.101 0.000 0.875 250 E CB 0.600 30.402 29.700 0.170 0.000 0.859 250 E HN 0.191 nan 8.360 nan 0.000 0.498 251 C N 0.035 119.400 119.300 0.109 0.000 2.848 251 C HA 0.261 4.720 4.460 -0.001 0.000 0.317 251 C C 1.144 176.188 174.990 0.090 0.000 1.260 251 C CA -0.976 58.110 59.018 0.114 0.000 1.656 251 C CB 1.729 29.565 27.740 0.159 0.000 2.174 251 C HN 0.296 nan 8.230 nan 0.000 0.479 252 D N 0.467 120.925 120.400 0.096 0.000 2.149 252 D HA 0.062 4.701 4.640 -0.001 0.000 0.206 252 D C 0.459 176.837 176.300 0.131 0.000 0.967 252 D CA 1.431 55.489 54.000 0.097 0.000 0.848 252 D CB 0.334 41.190 40.800 0.094 0.000 0.998 252 D HN 0.690 nan 8.370 nan 0.000 0.474 253 I N -2.231 118.435 120.570 0.161 0.000 3.002 253 I HA 0.566 4.735 4.170 -0.001 0.000 0.310 253 I C -1.007 175.232 176.117 0.203 0.000 1.087 253 I CA -1.053 60.390 61.300 0.239 0.000 1.017 253 I CB 2.703 40.921 38.000 0.363 0.000 1.226 253 I HN -0.404 nan 8.210 nan 0.000 0.443 254 V N 3.869 123.934 119.914 0.251 0.000 2.623 254 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 254 V C -0.351 175.886 176.094 0.237 0.000 1.054 254 V CA -0.443 61.963 62.300 0.177 0.000 0.882 254 V CB 1.809 33.671 31.823 0.065 0.000 1.002 254 V HN 0.547 nan 8.190 nan 0.000 0.424 255 L N 5.602 126.926 121.223 0.167 0.000 2.309 255 L HA 0.709 5.048 4.340 -0.001 0.000 0.282 255 L C -0.491 176.442 176.870 0.105 0.000 1.036 255 L CA -0.494 54.442 54.840 0.161 0.000 0.806 255 L CB 1.864 43.989 42.059 0.110 0.000 1.220 255 L HN 0.630 nan 8.230 nan 0.000 0.429 256 I N 2.350 122.968 120.570 0.081 0.000 2.497 256 I HA 0.328 4.498 4.170 -0.001 0.000 0.284 256 I C 0.103 176.231 176.117 0.018 0.000 1.060 256 I CA -0.075 61.237 61.300 0.020 0.000 1.071 256 I CB 1.817 39.790 38.000 -0.046 0.000 1.216 256 I HN 0.737 nan 8.210 nan 0.000 0.442 257 T N 3.130 117.696 114.554 0.021 0.000 2.904 257 T HA 0.822 5.171 4.350 -0.001 0.000 0.290 257 T C 0.245 174.930 174.700 -0.025 0.000 1.018 257 T CA -0.244 61.865 62.100 0.015 0.000 1.075 257 T CB 1.616 70.496 68.868 0.019 0.000 0.986 257 T HN 0.786 nan 8.240 nan 0.000 0.523 272 V N 0.605 120.627 119.914 0.179 0.000 2.715 272 V HA 0.608 4.727 4.120 -0.001 0.000 0.310 272 V C -0.787 175.262 176.094 -0.075 0.000 1.054 272 V CA -0.797 61.481 62.300 -0.036 0.000 0.928 272 V CB 1.799 33.520 31.823 -0.172 0.000 1.007 272 V HN 0.732 nan 8.190 nan 0.000 0.437 273 N N 3.060 121.684 118.700 -0.126 0.000 2.416 273 N HA 0.233 4.973 4.740 -0.001 0.000 0.271 273 N C -0.629 174.765 175.510 -0.194 0.000 1.245 273 N CA -0.081 52.884 53.050 -0.142 0.000 0.940 273 N CB 0.218 38.631 38.487 -0.122 0.000 1.175 273 N HN 0.783 nan 8.380 nan 0.000 0.483 274 L N 4.906 126.019 121.223 -0.183 0.000 2.325 274 L HA 0.194 4.533 4.340 -0.001 0.000 0.284 274 L C 0.772 177.539 176.870 -0.172 0.000 1.089 274 L CA 0.026 54.734 54.840 -0.221 0.000 0.836 274 L CB 0.719 42.672 42.059 -0.177 0.000 1.184 274 L HN 0.593 nan 8.230 nan 0.000 0.444 275 L N 6.171 127.258 121.223 -0.227 0.000 2.044 275 L HA 0.155 4.495 4.340 -0.001 0.000 0.205 275 L C 0.090 177.032 176.870 0.119 0.000 1.075 275 L CA 1.444 56.253 54.840 -0.052 0.000 0.747 275 L CB -0.262 41.800 42.059 0.006 0.000 0.903 275 L HN 0.692 nan 8.230 nan 0.000 0.435 276 F N -3.634 116.283 119.950 -0.054 0.000 2.713 276 F HA 0.527 5.053 4.527 -0.001 0.000 0.311 276 F C -0.685 175.128 175.800 0.022 0.000 1.141 276 F CA -1.278 56.719 58.000 -0.005 0.000 0.939 276 F CB 0.888 39.899 39.000 0.019 0.000 1.325 276 F HN -0.099 nan 8.300 nan 0.000 0.453 277 H N -0.120 119.046 119.070 0.160 0.000 3.129 277 H HA 0.486 5.042 4.556 -0.001 0.000 0.342 277 H C -0.411 175.006 175.328 0.148 0.000 1.092 277 H CA -0.558 55.523 56.048 0.055 0.000 1.310 277 H CB 1.867 31.604 29.762 -0.043 0.000 1.932 277 H HN 1.721 nan 8.280 nan 0.000 0.507 278 G N 3.119 112.042 108.800 0.205 0.000 2.846 278 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.254 278 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.254 278 G C -0.367 174.668 174.900 0.224 0.000 1.017 278 G CA 0.271 45.437 45.100 0.110 0.000 1.188 278 G HN 0.668 nan 8.290 nan 0.000 0.518 279 T N -0.043 114.697 114.554 0.310 0.000 2.937 279 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 279 T C 1.591 176.446 174.700 0.258 0.000 1.012 279 T CA 0.720 63.006 62.100 0.310 0.000 0.997 279 T CB 1.792 70.946 68.868 0.477 0.000 1.136 279 T HN 0.681 nan 8.240 nan 0.000 0.551 280 T N 1.640 116.339 114.554 0.242 0.000 3.129 280 T HA 0.237 4.587 4.350 -0.001 0.000 0.251 280 T C 1.045 175.882 174.700 0.230 0.000 1.117 280 T CA -0.111 62.114 62.100 0.208 0.000 1.034 280 T CB -0.945 68.036 68.868 0.188 0.000 0.968 280 T HN 0.520 nan 8.240 nan 0.000 0.526 281 I N -0.669 120.053 120.570 0.253 0.000 2.882 281 I HA 0.422 4.591 4.170 -0.001 0.000 0.286 281 I C -0.137 176.091 176.117 0.185 0.000 1.139 281 I CA -0.414 61.014 61.300 0.214 0.000 1.379 281 I CB 0.616 38.690 38.000 0.123 0.000 1.410 281 I HN -0.157 nan 8.210 nan 0.000 0.594 282 K N 6.069 126.569 120.400 0.167 0.000 2.652 282 K HA 0.523 4.842 4.320 -0.001 0.000 0.249 282 K C -2.879 173.817 176.600 0.159 0.000 0.986 282 K CA -1.579 54.793 56.287 0.141 0.000 0.867 282 K CB 2.172 34.740 32.500 0.113 0.000 1.201 282 K HN 0.458 nan 8.250 nan 0.000 0.450 283 P HA 0.304 nan 4.420 nan 0.000 0.282 283 P C 0.068 177.442 177.300 0.123 0.000 1.287 283 P CA 0.222 63.396 63.100 0.123 0.000 0.792 283 P CB 0.638 32.402 31.700 0.107 0.000 1.163 284 G N -0.437 108.461 108.800 0.164 0.000 2.164 284 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.212 284 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.212 284 G C 0.944 176.007 174.900 0.272 0.000 1.031 284 G CA 0.301 45.528 45.100 0.212 0.000 0.730 284 G HN 0.674 nan 8.290 nan 0.000 0.501 285 R N 0.564 121.206 120.500 0.236 0.000 2.081 285 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 285 R C -0.731 175.731 176.300 0.270 0.000 1.131 285 R CA 1.853 58.094 56.100 0.236 0.000 0.960 285 R CB -0.441 29.960 30.300 0.169 0.000 0.856 285 R HN 0.413 nan 8.270 nan 0.000 0.436 286 P HA -0.006 nan 4.420 nan 0.000 0.258 286 P C -0.577 176.961 177.300 0.398 0.000 1.403 286 P CA -0.046 63.209 63.100 0.259 0.000 0.826 286 P CB -0.464 31.367 31.700 0.218 0.000 1.414 287 F N 1.493 121.600 119.950 0.261 0.000 2.518 287 F HA 0.460 4.987 4.527 -0.001 0.000 0.359 287 F C 0.786 176.701 175.800 0.191 0.000 1.118 287 F CA 0.695 58.814 58.000 0.199 0.000 1.287 287 F CB 0.483 39.599 39.000 0.195 0.000 1.132 287 F HN 0.001 nan 8.300 nan 0.000 0.587 288 G N 4.205 112.387 108.800 -1.030 0.000 2.690 288 G HA2 0.477 4.437 3.960 -0.001 0.000 0.293 288 G HA3 0.477 4.437 3.960 -0.001 0.000 0.293 288 G C -2.622 171.387 174.900 -1.486 0.000 1.399 288 G CA -0.678 43.766 45.100 -1.094 0.000 0.890 288 G HN 0.771 nan 8.290 nan 0.000 0.485 289 Y N -0.190 119.097 120.300 -1.689 0.000 2.534 289 Y HA 0.713 5.262 4.550 -0.001 0.000 0.345 289 Y C -0.192 175.179 175.900 -0.882 0.000 1.031 289 Y CA -0.442 56.894 58.100 -1.275 0.000 1.022 289 Y CB 2.539 40.272 38.460 -1.211 0.000 1.292 289 Y HN 1.086 nan 8.280 nan 0.000 0.459 290 G N 3.808 111.719 108.800 -1.482 0.000 2.635 290 G HA2 0.407 4.366 3.960 -0.001 0.000 0.295 290 G HA3 0.407 4.366 3.960 -0.001 0.000 0.295 290 G C -1.371 172.978 174.900 -0.919 0.000 1.359 290 G CA -0.379 44.109 45.100 -1.018 0.000 1.232 290 G HN 1.087 nan 8.290 nan 0.000 0.597 291 E N 1.446 121.220 120.200 -0.710 0.000 2.202 291 E HA -0.331 4.019 4.350 -0.001 0.000 0.169 291 E C 0.469 176.845 176.600 -0.372 0.000 1.536 291 E CA 0.869 57.026 56.400 -0.405 0.000 0.664 291 E CB -1.001 28.558 29.700 -0.236 0.000 1.064 291 E HN 0.686 nan 8.360 nan 0.000 0.327 292 K N -2.556 117.610 120.400 -0.391 0.000 3.529 292 K HA -0.175 4.144 4.320 -0.001 0.000 0.313 292 K C -0.376 176.214 176.600 -0.016 0.000 1.316 292 K CA 1.382 57.658 56.287 -0.017 0.000 0.988 292 K CB -1.318 31.222 32.500 0.066 0.000 1.252 292 K HN 0.458 nan 8.250 nan 0.000 0.438 293 V N 1.182 120.880 119.914 -0.361 0.000 2.459 293 V HA 0.539 4.659 4.120 -0.001 0.000 0.295 293 V C -0.214 175.699 176.094 -0.302 0.000 1.029 293 V CA -0.526 61.665 62.300 -0.182 0.000 0.874 293 V CB 1.087 32.772 31.823 -0.231 0.000 0.985 293 V HN 0.061 nan 8.190 nan 0.000 0.438 294 F N 5.081 124.992 119.950 -0.064 0.000 2.311 294 F HA 0.512 5.039 4.527 -0.001 0.000 0.371 294 F C 0.190 175.887 175.800 -0.171 0.000 1.083 294 F CA -0.508 57.451 58.000 -0.070 0.000 1.113 294 F CB 1.185 40.279 39.000 0.157 0.000 1.349 294 F HN 0.370 nan 8.300 nan 0.000 0.470 298 G N -0.105 108.592 108.800 -0.171 0.000 2.833 298 G HA2 0.245 4.205 3.960 -0.001 0.000 0.210 298 G HA3 0.245 4.205 3.960 -0.001 0.000 0.210 298 G C -0.338 174.447 174.900 -0.191 0.000 1.139 298 G CA 0.073 45.043 45.100 -0.217 0.000 0.771 298 G HN 0.567 nan 8.290 nan 0.000 0.535 299 Y N 0.864 121.206 120.300 0.070 0.000 2.402 299 Y HA 0.245 4.795 4.550 -0.001 0.000 0.333 299 Y C -1.147 174.794 175.900 0.068 0.000 1.076 299 Y CA -2.280 55.859 58.100 0.065 0.000 1.299 299 Y CB 1.338 39.839 38.460 0.068 0.000 1.197 299 Y HN -0.029 nan 8.280 nan 0.000 0.517 300 P HA -0.242 nan 4.420 nan 0.000 0.216 300 P C 1.536 178.925 177.300 0.149 0.000 1.154 300 P CA 1.383 64.564 63.100 0.136 0.000 0.865 300 P CB 0.196 31.952 31.700 0.094 0.000 0.789 301 V N -0.628 119.376 119.914 0.150 0.000 2.358 301 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 301 V C 2.393 178.575 176.094 0.148 0.000 1.047 301 V CA 2.247 64.633 62.300 0.143 0.000 1.035 301 V CB -1.317 30.579 31.823 0.121 0.000 0.658 301 V HN 0.159 nan 8.190 nan 0.000 0.452 302 S N -0.228 115.574 115.700 0.171 0.000 2.368 302 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 302 S C 2.010 176.672 174.600 0.104 0.000 1.029 302 S CA 1.391 59.680 58.200 0.148 0.000 0.988 302 S CB -0.138 63.222 63.200 0.267 0.000 0.838 302 S HN 0.377 nan 8.310 nan 0.000 0.462 303 V N 1.026 121.024 119.914 0.141 0.000 2.407 303 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 303 V C 1.808 177.951 176.094 0.083 0.000 1.055 303 V CA 1.651 64.026 62.300 0.124 0.000 1.049 303 V CB -0.630 31.266 31.823 0.122 0.000 0.662 303 V HN 0.516 nan 8.190 nan 0.000 0.455 304 F N 1.090 120.990 119.950 -0.083 0.000 2.206 304 F HA -0.042 4.484 4.527 -0.001 0.000 0.298 304 F C 2.252 177.840 175.800 -0.353 0.000 1.090 304 F CA 1.332 59.236 58.000 -0.159 0.000 1.323 304 F CB -0.252 38.665 39.000 -0.138 0.000 1.028 304 F HN 0.079 nan 8.300 nan 0.000 0.492 305 A N -0.186 122.347 122.820 -0.479 0.000 1.929 305 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 305 A C 2.082 179.200 177.584 -0.777 0.000 1.176 305 A CA 1.574 52.838 52.037 -1.289 0.000 0.628 305 A CB -0.736 17.555 19.000 -1.183 0.000 0.816 305 A HN 0.550 nan 8.150 nan 0.000 0.444 306 Q N -1.898 117.691 119.800 -0.351 0.000 2.167 306 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 306 Q C 1.809 177.694 176.000 -0.192 0.000 0.970 306 Q CA 1.456 57.139 55.803 -0.201 0.000 0.855 306 Q CB -0.250 28.488 28.738 0.000 0.000 0.911 306 Q HN 0.748 nan 8.270 nan 0.000 0.438 307 F N 1.549 121.298 119.950 -0.335 0.000 2.113 307 F HA -0.173 4.354 4.527 -0.001 0.000 0.297 307 F C 1.868 177.384 175.800 -0.473 0.000 1.103 307 F CA 1.256 59.042 58.000 -0.356 0.000 1.248 307 F CB -0.045 38.727 39.000 -0.380 0.000 0.999 307 F HN 0.050 nan 8.300 nan 0.000 0.475 308 N N 0.451 118.883 118.700 -0.446 0.000 2.244 308 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 308 N C 1.832 177.103 175.510 -0.398 0.000 1.016 308 N CA 1.270 54.025 53.050 -0.492 0.000 0.866 308 N CB -0.159 37.984 38.487 -0.574 0.000 0.980 308 N HN 0.366 nan 8.380 nan 0.000 0.430 309 L N -1.428 119.546 121.223 -0.415 0.000 2.477 309 L HA 0.131 4.471 4.340 -0.001 0.000 0.220 309 L C 0.974 177.602 176.870 -0.402 0.000 1.106 309 L CA 0.413 55.035 54.840 -0.363 0.000 0.851 309 L CB 0.075 41.703 42.059 -0.718 0.000 0.994 309 L HN 0.042 nan 8.230 nan 0.000 0.462 310 F N -2.978 116.905 119.950 -0.112 0.000 1.964 310 F HA 0.067 4.594 4.527 -0.001 0.000 0.248 310 F C 1.922 177.610 175.800 -0.186 0.000 1.051 310 F CA -0.010 57.960 58.000 -0.050 0.000 1.221 310 F CB 0.135 39.026 39.000 -0.182 0.000 1.497 310 F HN -0.444 nan 8.300 nan 0.000 0.653 311 V N 1.247 120.987 119.914 -0.291 0.000 2.407 311 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 311 V C 2.227 177.775 176.094 -0.910 0.000 1.055 311 V CA 2.185 64.055 62.300 -0.717 0.000 1.049 311 V CB -0.623 30.595 31.823 -1.009 0.000 0.662 311 V HN 0.261 nan 8.190 nan 0.000 0.455 312 K N -0.484 119.183 120.400 -1.222 0.000 2.026 312 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 312 K C 2.231 178.433 176.600 -0.663 0.000 1.048 312 K CA 1.762 57.383 56.287 -1.109 0.000 0.929 312 K CB -0.233 31.524 32.500 -1.238 0.000 0.713 312 K HN 0.559 nan 8.250 nan 0.000 0.439 313 H N -0.439 118.469 119.070 -0.269 0.000 2.457 313 H HA -0.017 4.539 4.556 -0.001 0.000 0.294 313 H C 1.939 177.191 175.328 -0.127 0.000 1.064 313 H CA 1.221 57.198 56.048 -0.118 0.000 1.330 313 H CB -0.039 29.734 29.762 0.019 0.000 1.395 313 H HN 0.384 nan 8.280 nan 0.000 0.541 314 A N 1.039 123.847 122.820 -0.020 0.000 1.930 314 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 314 A C 2.624 180.193 177.584 -0.024 0.000 1.176 314 A CA 0.464 52.514 52.037 0.022 0.000 0.632 314 A CB -0.656 18.419 19.000 0.125 0.000 0.819 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 L N -0.632 120.537 121.223 -0.089 0.000 2.083 315 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 315 L C 3.076 179.963 176.870 0.028 0.000 1.083 315 L CA 1.038 55.886 54.840 0.013 0.000 0.752 315 L CB -0.444 41.654 42.059 0.065 0.000 0.899 315 L HN 0.435 nan 8.230 nan 0.000 0.433 316 A N -0.135 122.610 122.820 -0.125 0.000 1.902 316 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 316 A C 1.623 179.057 177.584 -0.249 0.000 1.181 316 A CA 1.006 52.821 52.037 -0.370 0.000 0.623 316 A CB -0.317 18.017 19.000 -1.110 0.000 0.818 316 A HN 0.313 nan 8.150 nan 0.000 0.443 320 G N 1.223 109.940 108.800 -0.137 0.000 2.203 320 G HA2 0.023 3.982 3.960 -0.001 0.000 0.263 320 G HA3 0.023 3.982 3.960 -0.001 0.000 0.263 320 G C 0.651 175.481 174.900 -0.117 0.000 1.012 320 G CA 0.443 45.486 45.100 -0.095 0.000 0.749 320 G HN 2.354 nan 8.290 nan 0.000 0.512 321 A N -0.532 122.138 122.820 -0.250 0.000 2.531 321 A HA 0.526 4.846 4.320 -0.001 0.000 0.236 321 A C 0.626 178.249 177.584 0.065 0.000 1.062 321 A CA 0.574 52.465 52.037 -0.243 0.000 0.760 321 A CB 0.319 18.905 19.000 -0.690 0.000 0.995 321 A HN 0.471 nan 8.150 nan 0.000 0.501 322 Q N 1.168 121.040 119.800 0.120 0.000 2.301 322 Q HA 0.313 4.653 4.340 -0.001 0.000 0.267 322 Q C -0.384 175.746 176.000 0.217 0.000 1.035 322 Q CA -0.885 55.028 55.803 0.183 0.000 0.856 322 Q CB 1.150 29.943 28.738 0.093 0.000 1.337 322 Q HN 0.810 nan 8.270 nan 0.000 0.450 323 N N 1.052 119.838 118.700 0.144 0.000 2.725 323 N HA -0.225 4.514 4.740 -0.001 0.000 0.251 323 N C 0.146 175.758 175.510 0.171 0.000 1.031 323 N CA 1.053 54.151 53.050 0.080 0.000 0.720 323 N CB -1.501 37.032 38.487 0.077 0.000 0.930 323 N HN 0.693 nan 8.380 nan 0.000 0.543 324 Y N -0.494 119.946 120.300 0.234 0.000 2.482 324 Y HA 0.251 4.800 4.550 -0.001 0.000 0.270 324 Y C 0.771 176.883 175.900 0.352 0.000 1.152 324 Y CA -0.123 58.204 58.100 0.378 0.000 1.292 324 Y CB 0.288 39.093 38.460 0.575 0.000 1.070 324 Y HN 0.301 nan 8.280 nan 0.000 0.528 325 E N -0.028 120.126 120.200 -0.076 0.000 2.393 325 E HA 0.656 5.006 4.350 -0.001 0.000 0.273 325 E C -1.719 174.870 176.600 -0.020 0.000 0.918 325 E CA -1.358 55.054 56.400 0.019 0.000 0.773 325 E CB 2.663 32.347 29.700 -0.026 0.000 1.275 325 E HN -0.056 nan 8.360 nan 0.000 0.451 326 V N 1.367 121.283 119.914 0.003 0.000 2.487 326 V HA 0.399 4.518 4.120 -0.001 0.000 0.298 326 V C -0.497 175.550 176.094 -0.079 0.000 1.028 326 V CA -0.928 61.350 62.300 -0.035 0.000 0.860 326 V CB 1.449 33.250 31.823 -0.037 0.000 0.991 326 V HN 0.578 nan 8.190 nan 0.000 0.427 327 K N 3.754 124.113 120.400 -0.068 0.000 2.274 327 K HA 0.773 5.093 4.320 -0.001 0.000 0.262 327 K C -0.694 175.787 176.600 -0.198 0.000 0.961 327 K CA -0.568 55.675 56.287 -0.075 0.000 0.833 327 K CB 2.436 35.008 32.500 0.120 0.000 1.102 327 K HN 0.637 nan 8.250 nan 0.000 0.436 328 V N -0.826 118.884 119.914 -0.339 0.000 3.126 328 V HA 0.542 4.662 4.120 -0.001 0.000 0.314 328 V C -0.816 174.931 176.094 -0.577 0.000 1.138 328 V CA -1.167 60.844 62.300 -0.480 0.000 1.034 328 V CB 1.848 33.328 31.823 -0.571 0.000 1.075 328 V HN 0.606 nan 8.190 nan 0.000 0.442 329 K N 1.626 121.685 120.400 -0.569 0.000 2.213 329 K HA 0.830 5.150 4.320 -0.001 0.000 0.270 329 K C -0.377 176.069 176.600 -0.257 0.000 1.002 329 K CA -0.092 55.880 56.287 -0.525 0.000 0.868 329 K CB 1.721 33.904 32.500 -0.529 0.000 1.093 329 K HN 1.138 nan 8.250 nan 0.000 0.454 330 A N 3.309 126.024 122.820 -0.175 0.000 2.532 330 A HA 0.666 4.985 4.320 -0.001 0.000 0.290 330 A C -1.216 176.344 177.584 -0.041 0.000 1.143 330 A CA -0.811 51.218 52.037 -0.012 0.000 0.728 330 A CB 1.071 20.139 19.000 0.114 0.000 1.317 330 A HN 0.524 nan 8.150 nan 0.000 0.414 331 I N 1.570 122.134 120.570 -0.010 0.000 2.354 331 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 331 I C -0.630 175.483 176.117 -0.007 0.000 0.989 331 I CA -0.665 60.621 61.300 -0.023 0.000 1.188 331 I CB 1.124 39.111 38.000 -0.022 0.000 1.342 331 I HN 0.421 nan 8.210 nan 0.000 0.457 332 L N 5.814 127.031 121.223 -0.009 0.000 2.499 332 L HA 0.005 4.345 4.340 -0.001 0.000 0.273 332 L C 1.489 178.368 176.870 0.015 0.000 1.195 332 L CA 0.816 55.663 54.840 0.012 0.000 0.882 332 L CB 0.137 42.211 42.059 0.026 0.000 1.133 332 L HN 0.683 nan 8.230 nan 0.000 0.483 333 Q N 1.153 120.966 119.800 0.021 0.000 2.302 333 Q HA 0.030 4.369 4.340 -0.001 0.000 0.202 333 Q C -0.560 175.452 176.000 0.020 0.000 0.936 333 Q CA 0.722 56.535 55.803 0.016 0.000 0.886 333 Q CB 0.545 29.292 28.738 0.016 0.000 0.986 333 Q HN 0.839 nan 8.270 nan 0.000 0.487 334 D N -0.243 120.174 120.400 0.029 0.000 2.493 334 D HA 0.269 4.909 4.640 -0.001 0.000 0.239 334 D C -1.338 174.987 176.300 0.043 0.000 1.049 334 D CA -0.732 53.287 54.000 0.031 0.000 1.008 334 D CB 1.343 42.160 40.800 0.029 0.000 1.398 334 D HN -0.037 nan 8.370 nan 0.000 0.513 335 D N -0.445 119.979 120.400 0.040 0.000 2.344 335 D HA 0.437 5.077 4.640 -0.001 0.000 0.244 335 D C -0.376 175.954 176.300 0.050 0.000 1.134 335 D CA 0.022 54.051 54.000 0.049 0.000 0.930 335 D CB 0.857 41.678 40.800 0.035 0.000 1.175 335 D HN 0.235 nan 8.370 nan 0.000 0.437 336 I N 1.957 122.561 120.570 0.056 0.000 2.623 336 I HA 0.225 4.395 4.170 -0.001 0.000 0.275 336 I C -2.434 173.674 176.117 -0.016 0.000 1.108 336 I CA -1.940 59.380 61.300 0.032 0.000 1.120 336 I CB 1.437 39.476 38.000 0.064 0.000 1.249 336 I HN 0.055 nan 8.210 nan 0.000 0.500 337 P HA 0.115 nan 4.420 nan 0.000 0.267 337 P C -0.469 176.802 177.300 -0.048 0.000 1.209 337 P CA 0.094 63.175 63.100 -0.032 0.000 0.763 337 P CB 0.733 32.426 31.700 -0.013 0.000 0.816 338 S N 1.959 117.612 115.700 -0.079 0.000 2.568 338 S HA 0.565 5.034 4.470 -0.001 0.000 0.293 338 S C -0.706 173.858 174.600 -0.060 0.000 1.089 338 S CA -0.916 57.236 58.200 -0.079 0.000 0.945 338 S CB 1.605 64.721 63.200 -0.141 0.000 1.077 338 S HN 0.489 nan 8.310 nan 0.000 0.485 339 Q N 1.712 121.491 119.800 -0.035 0.000 2.230 339 Q HA 0.621 4.961 4.340 -0.001 0.000 0.253 339 Q C -0.873 175.118 176.000 -0.015 0.000 0.919 339 Q CA -0.909 54.883 55.803 -0.018 0.000 0.908 339 Q CB 0.765 29.504 28.738 0.001 0.000 1.245 339 Q HN 0.701 nan 8.270 nan 0.000 0.437 340 L N 1.839 123.056 121.223 -0.010 0.000 2.467 340 L HA 0.259 4.599 4.340 -0.001 0.000 0.270 340 L C 1.278 178.160 176.870 0.021 0.000 1.205 340 L CA 1.042 55.882 54.840 -0.000 0.000 0.828 340 L CB 0.253 42.312 42.059 0.000 0.000 1.101 340 L HN 1.151 nan 8.230 nan 0.000 0.479 341 G N 0.992 109.813 108.800 0.035 0.000 2.162 341 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 341 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 341 G C 0.105 175.053 174.900 0.080 0.000 0.976 341 G CA -0.289 44.845 45.100 0.056 0.000 0.655 341 G HN 0.433 nan 8.290 nan 0.000 0.533 342 R N -0.960 119.587 120.500 0.079 0.000 2.538 342 R HA 0.348 4.688 4.340 -0.001 0.000 0.292 342 R C -1.253 175.119 176.300 0.120 0.000 1.008 342 R CA -1.012 55.154 56.100 0.109 0.000 0.896 342 R CB 1.059 31.407 30.300 0.080 0.000 1.187 342 R HN 0.217 nan 8.270 nan 0.000 0.440 343 Y N 3.388 123.718 120.300 0.049 0.000 2.585 343 Y HA 0.086 4.636 4.550 -0.001 0.000 0.354 343 Y C 0.127 176.032 175.900 0.008 0.000 1.024 343 Y CA -0.006 58.108 58.100 0.023 0.000 1.321 343 Y CB 0.657 39.130 38.460 0.023 0.000 1.151 343 Y HN 0.327 nan 8.280 nan 0.000 0.525 344 E N 6.444 126.540 120.200 -0.173 0.000 2.316 344 E HA 0.007 4.357 4.350 -0.001 0.000 0.275 344 E C -1.317 175.287 176.600 0.005 0.000 1.029 344 E CA -0.250 56.121 56.400 -0.049 0.000 0.871 344 E CB 1.031 30.680 29.700 -0.083 0.000 1.022 344 E HN 0.616 nan 8.360 nan 0.000 0.418 345 F N 4.522 124.467 119.950 -0.007 0.000 2.293 345 F HA 0.293 4.820 4.527 -0.001 0.000 0.370 345 F C -0.459 175.393 175.800 0.087 0.000 1.090 345 F CA -1.168 56.853 58.000 0.034 0.000 1.133 345 F CB 0.185 39.177 39.000 -0.013 0.000 1.360 345 F HN 0.317 nan 8.300 nan 0.000 0.489 346 I N 3.153 123.643 120.570 -0.133 0.000 2.378 346 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 346 I C -0.998 175.066 176.117 -0.088 0.000 0.992 346 I CA -0.678 60.602 61.300 -0.034 0.000 1.154 346 I CB 1.458 39.465 38.000 0.012 0.000 1.315 346 I HN 0.344 nan 8.210 nan 0.000 0.448 347 K N 6.876 127.304 120.400 0.047 0.000 2.270 347 K HA 0.639 4.959 4.320 -0.001 0.000 0.276 347 K C -0.489 176.163 176.600 0.086 0.000 1.023 347 K CA -0.270 56.095 56.287 0.129 0.000 0.955 347 K CB 1.019 33.669 32.500 0.249 0.000 0.975 347 K HN 0.787 nan 8.250 nan 0.000 0.471 348 I N -1.663 118.940 120.570 0.056 0.000 2.969 348 I HA 0.381 4.550 4.170 -0.001 0.000 0.307 348 I C -1.521 174.625 176.117 0.048 0.000 1.149 348 I CA -1.102 60.228 61.300 0.050 0.000 1.008 348 I CB 1.430 39.444 38.000 0.023 0.000 1.232 348 I HN 0.498 nan 8.210 nan 0.000 0.435 349 Y N 4.413 124.699 120.300 -0.025 0.000 2.385 349 Y HA 0.494 5.043 4.550 -0.001 0.000 0.341 349 Y C -1.264 174.636 175.900 -0.001 0.000 0.965 349 Y CA -0.566 57.515 58.100 -0.031 0.000 1.180 349 Y CB 0.793 39.235 38.460 -0.030 0.000 1.139 349 Y HN 0.667 nan 8.280 nan 0.000 0.502 350 Y N 5.702 125.723 120.300 -0.466 0.000 2.308 350 Y HA 0.499 5.048 4.550 -0.001 0.000 0.329 350 Y C -0.673 174.981 175.900 -0.410 0.000 1.111 350 Y CA -0.460 57.438 58.100 -0.337 0.000 1.179 350 Y CB 0.901 39.187 38.460 -0.291 0.000 1.201 350 Y HN 0.694 nan 8.280 nan 0.000 0.483 351 E N 5.199 124.751 120.200 -1.080 0.000 2.522 351 E HA 0.160 4.510 4.350 -0.001 0.000 0.315 351 E C -1.353 174.823 176.600 -0.707 0.000 0.917 351 E CA -0.567 55.366 56.400 -0.779 0.000 0.796 351 E CB 0.412 29.969 29.700 -0.237 0.000 1.323 351 E HN 0.962 nan 8.360 nan 0.000 0.397 352 N N 3.144 121.461 118.700 -0.638 0.000 2.688 352 N HA -0.276 4.464 4.740 -0.001 0.000 0.258 352 N C 0.555 175.905 175.510 -0.267 0.000 1.016 352 N CA 0.735 53.590 53.050 -0.324 0.000 0.747 352 N CB -0.772 37.607 38.487 -0.179 0.000 0.895 352 N HN 0.935 nan 8.380 nan 0.000 0.543 353 G N -0.984 107.652 108.800 -0.273 0.000 2.162 353 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 353 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 353 G C 0.001 174.888 174.900 -0.021 0.000 0.976 353 G CA 0.409 45.509 45.100 0.000 0.000 0.655 353 G HN 0.467 nan 8.290 nan 0.000 0.533 354 I N 0.582 121.062 120.570 -0.151 0.000 2.433 354 I HA 0.672 4.841 4.170 -0.001 0.000 0.292 354 I C 0.387 176.496 176.117 -0.012 0.000 1.001 354 I CA -1.070 60.190 61.300 -0.068 0.000 1.119 354 I CB 1.585 39.536 38.000 -0.082 0.000 1.289 354 I HN 0.316 nan 8.210 nan 0.000 0.438 355 A N 6.929 129.778 122.820 0.049 0.000 2.412 355 A HA 0.507 4.827 4.320 -0.001 0.000 0.334 355 A C 0.201 177.819 177.584 0.056 0.000 1.419 355 A CA -0.646 51.436 52.037 0.075 0.000 0.930 355 A CB 0.232 19.269 19.000 0.061 0.000 1.149 355 A HN 0.756 nan 8.150 nan 0.000 0.515 356 R N 2.582 123.128 120.500 0.076 0.000 2.298 356 R HA 0.417 4.757 4.340 -0.001 0.000 0.310 356 R C -0.522 175.826 176.300 0.080 0.000 1.068 356 R CA -0.218 55.926 56.100 0.074 0.000 0.957 356 R CB 0.989 31.340 30.300 0.085 0.000 1.003 356 R HN 0.505 nan 8.270 nan 0.000 0.454 357 V N 6.998 126.948 119.914 0.060 0.000 2.530 357 V HA 0.231 4.350 4.120 -0.001 0.000 0.282 357 V C -0.041 176.088 176.094 0.059 0.000 1.048 357 V CA -0.668 61.668 62.300 0.060 0.000 0.997 357 V CB 0.907 32.762 31.823 0.053 0.000 0.987 357 V HN 0.665 nan 8.190 nan 0.000 0.477 358 I N 9.116 129.728 120.570 0.071 0.000 2.363 358 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 358 I C 1.280 177.432 176.117 0.057 0.000 1.075 358 I CA 0.115 61.455 61.300 0.065 0.000 1.333 358 I CB 1.062 39.115 38.000 0.089 0.000 1.415 358 I HN 0.782 nan 8.210 nan 0.000 0.502 359 K N 5.332 125.756 120.400 0.040 0.000 2.323 359 K HA -0.001 4.318 4.320 -0.001 0.000 0.197 359 K C 0.624 177.243 176.600 0.032 0.000 1.043 359 K CA 0.088 56.396 56.287 0.034 0.000 0.997 359 K CB 0.376 32.890 32.500 0.024 0.000 0.807 359 K HN 0.300 nan 8.250 nan 0.000 0.497 360 K N 1.935 122.354 120.400 0.031 0.000 2.379 360 K HA 0.060 4.380 4.320 -0.001 0.000 0.284 360 K C -0.987 175.631 176.600 0.030 0.000 1.044 360 K CA 0.134 56.436 56.287 0.025 0.000 0.974 360 K CB 0.533 33.046 32.500 0.021 0.000 0.962 360 K HN -0.156 nan 8.250 nan 0.000 0.474 361 K N 1.429 121.841 120.400 0.021 0.000 2.426 361 K HA 0.686 5.006 4.320 -0.001 0.000 0.251 361 K C -0.696 175.903 176.600 -0.001 0.000 0.941 361 K CA -0.597 55.699 56.287 0.014 0.000 0.808 361 K CB 2.318 34.826 32.500 0.013 0.000 1.265 361 K HN 0.733 nan 8.250 nan 0.000 0.432 362 G N -0.774 108.017 108.800 -0.016 0.000 2.634 362 G HA2 0.213 4.173 3.960 -0.001 0.000 0.309 362 G HA3 0.213 4.173 3.960 -0.001 0.000 0.309 362 G C -0.053 174.808 174.900 -0.064 0.000 1.299 362 G CA -0.547 44.538 45.100 -0.025 0.000 0.798 362 G HN 0.394 nan 8.290 nan 0.000 0.490 363 S N -1.113 114.560 115.700 -0.045 0.000 2.368 363 S HA 0.172 4.642 4.470 -0.001 0.000 0.225 363 S C 1.367 175.923 174.600 -0.073 0.000 1.030 363 S CA 1.751 59.910 58.200 -0.067 0.000 0.999 363 S CB -0.052 63.155 63.200 0.012 0.000 0.844 363 S HN 1.657 nan 8.310 nan 0.000 0.459 364 G N 1.230 110.054 108.800 0.041 0.000 5.114 364 G HA2 0.335 4.295 3.960 -0.001 0.000 0.209 364 G HA3 0.335 4.295 3.960 -0.001 0.000 0.209 364 G C -0.142 174.828 174.900 0.116 0.000 1.021 364 G CA -0.696 44.499 45.100 0.159 0.000 0.608 364 G HN 0.424 nan 8.290 nan 0.000 0.360 365 I N -1.950 118.659 120.570 0.066 0.000 2.823 365 I HA 0.609 4.778 4.170 -0.001 0.000 0.290 365 I C 0.652 176.800 176.117 0.052 0.000 1.091 365 I CA -0.746 60.588 61.300 0.055 0.000 1.365 365 I CB 1.472 39.493 38.000 0.036 0.000 1.427 365 I HN 0.009 nan 8.210 nan 0.000 0.583 366 L N 3.434 124.680 121.223 0.039 0.000 2.609 366 L HA 0.090 4.429 4.340 -0.001 0.000 0.230 366 L C 2.373 179.243 176.870 0.000 0.000 1.064 366 L CA 1.717 56.567 54.840 0.016 0.000 0.873 366 L CB -0.343 41.728 42.059 0.020 0.000 1.139 366 L HN 0.922 nan 8.230 nan 0.000 0.490 367 S N -1.204 114.505 115.700 0.014 0.000 2.419 367 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 367 S C 2.002 176.611 174.600 0.015 0.000 1.016 367 S CA 1.257 59.464 58.200 0.012 0.000 0.974 367 S CB -0.822 62.387 63.200 0.015 0.000 0.786 367 S HN 0.563 nan 8.310 nan 0.000 0.492 368 S N 1.940 117.652 115.700 0.021 0.000 2.461 368 S HA 0.166 4.636 4.470 -0.001 0.000 0.228 368 S C 1.788 176.415 174.600 0.046 0.000 1.005 368 S CA 0.515 58.739 58.200 0.041 0.000 0.942 368 S CB -0.780 62.453 63.200 0.054 0.000 0.776 368 S HN 0.557 nan 8.310 nan 0.000 0.514 369 L N -0.088 121.123 121.223 -0.020 0.000 2.156 369 L HA 0.084 4.424 4.340 -0.001 0.000 0.208 369 L C 2.199 179.058 176.870 -0.018 0.000 1.095 369 L CA 0.495 55.263 54.840 -0.120 0.000 0.770 369 L CB -0.569 41.275 42.059 -0.359 0.000 0.914 369 L HN 0.280 nan 8.230 nan 0.000 0.439 370 L N 0.133 121.357 121.223 0.003 0.000 2.156 370 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 370 L C 2.518 179.438 176.870 0.084 0.000 1.095 370 L CA 1.601 56.465 54.840 0.041 0.000 0.770 370 L CB -0.767 41.304 42.059 0.019 0.000 0.914 370 L HN 0.148 nan 8.230 nan 0.000 0.439 371 A N -1.676 121.190 122.820 0.077 0.000 2.251 371 A HA 0.207 4.526 4.320 -0.001 0.000 0.209 371 A C 1.006 178.696 177.584 0.177 0.000 1.187 371 A CA 0.488 52.567 52.037 0.070 0.000 0.823 371 A CB -0.391 18.620 19.000 0.017 0.000 0.846 371 A HN 0.369 nan 8.150 nan 0.000 0.486 372 S N 0.196 116.027 115.700 0.219 0.000 2.532 372 S HA 0.510 4.979 4.470 -0.001 0.000 0.301 372 S C -0.200 174.444 174.600 0.074 0.000 1.083 372 S CA -0.334 57.990 58.200 0.207 0.000 1.025 372 S CB 1.373 64.704 63.200 0.218 0.000 1.056 372 S HN 0.389 nan 8.310 nan 0.000 0.494 373 N N -0.168 118.349 118.700 -0.305 0.000 2.305 373 N HA 0.497 5.237 4.740 -0.001 0.000 0.248 373 N C -0.472 174.428 175.510 -1.018 0.000 1.290 373 N CA -0.083 52.620 53.050 -0.578 0.000 0.873 373 N CB 0.797 39.116 38.487 -0.280 0.000 1.261 373 N HN 0.922 nan 8.380 nan 0.000 0.504 374 A N -0.205 121.841 122.820 -1.291 0.000 2.540 374 A HA 0.648 4.967 4.320 -0.001 0.000 0.291 374 A C -2.229 175.242 177.584 -0.188 0.000 1.083 374 A CA -0.969 50.665 52.037 -0.672 0.000 0.650 374 A CB 0.676 19.462 19.000 -0.357 0.000 1.292 374 A HN 0.384 nan 8.150 nan 0.000 0.435 375 Y N -1.289 118.969 120.300 -0.070 0.000 2.534 375 Y HA 0.808 5.358 4.550 -0.001 0.000 0.345 375 Y C -1.260 174.542 175.900 -0.164 0.000 1.031 375 Y CA -1.427 56.566 58.100 -0.178 0.000 1.022 375 Y CB 1.364 39.539 38.460 -0.474 0.000 1.292 375 Y HN 0.958 nan 8.280 nan 0.000 0.459 376 L N 2.425 123.625 121.223 -0.039 0.000 2.329 376 L HA 0.631 4.971 4.340 -0.001 0.000 0.279 376 L C -1.084 175.799 176.870 0.022 0.000 1.014 376 L CA -0.517 54.318 54.840 -0.008 0.000 0.814 376 L CB 2.018 44.093 42.059 0.026 0.000 1.257 376 L HN 0.825 nan 8.230 nan 0.000 0.424 377 E N 5.746 125.974 120.200 0.047 0.000 2.158 377 E HA 0.492 4.841 4.350 -0.001 0.000 0.271 377 E C -1.122 175.384 176.600 -0.157 0.000 0.911 377 E CA -0.353 56.005 56.400 -0.071 0.000 0.767 377 E CB 1.958 31.697 29.700 0.065 0.000 1.120 377 E HN 0.534 nan 8.360 nan 0.000 0.405 378 I N 5.023 125.383 120.570 -0.350 0.000 2.362 378 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 378 I C -2.131 173.689 176.117 -0.495 0.000 0.994 378 I CA -2.480 58.638 61.300 -0.302 0.000 1.158 378 I CB 1.318 39.140 38.000 -0.297 0.000 1.315 378 I HN 0.240 nan 8.210 nan 0.000 0.451 379 P HA 0.130 nan 4.420 nan 0.000 0.273 379 P C 0.039 177.320 177.300 -0.031 0.000 1.250 379 P CA -0.098 62.939 63.100 -0.104 0.000 0.793 379 P CB 1.025 32.758 31.700 0.056 0.000 1.011 380 E N 0.142 120.408 120.200 0.110 0.000 2.204 380 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 380 E C 0.919 177.539 176.600 0.034 0.000 0.989 380 E CA 1.444 57.895 56.400 0.086 0.000 0.824 380 E CB -0.515 29.266 29.700 0.135 0.000 0.756 380 E HN 0.572 nan 8.360 nan 0.000 0.477 381 D N -0.391 120.028 120.400 0.031 0.000 2.352 381 D HA 0.030 4.669 4.640 -0.001 0.000 0.236 381 D C -0.207 176.085 176.300 -0.013 0.000 1.148 381 D CA -0.040 53.968 54.000 0.013 0.000 0.844 381 D CB 0.233 41.048 40.800 0.024 0.000 0.933 381 D HN -0.102 nan 8.370 nan 0.000 0.507 382 S N -0.650 115.021 115.700 -0.048 0.000 2.513 382 S HA 0.263 4.732 4.470 -0.001 0.000 0.299 382 S C 0.413 174.938 174.600 -0.125 0.000 1.087 382 S CA -0.675 57.466 58.200 -0.098 0.000 1.012 382 S CB 1.627 64.726 63.200 -0.168 0.000 1.044 382 S HN 0.085 nan 8.310 nan 0.000 0.485 383 E N 1.865 121.993 120.200 -0.119 0.000 2.474 383 E HA 0.300 4.650 4.350 -0.001 0.000 0.194 383 E C 0.824 177.332 176.600 -0.154 0.000 1.041 383 E CA 0.258 56.595 56.400 -0.104 0.000 0.874 383 E CB 0.468 30.134 29.700 -0.057 0.000 0.914 383 E HN 0.875 nan 8.360 nan 0.000 0.498 384 G N 0.158 108.786 108.800 -0.286 0.000 2.315 384 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.296 384 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.296 384 G C -1.911 172.720 174.900 -0.449 0.000 1.289 384 G CA -1.060 43.809 45.100 -0.387 0.000 0.996 384 G HN 0.027 nan 8.290 nan 0.000 0.487 385 Y N 0.084 120.382 120.300 -0.004 0.000 2.442 385 Y HA 0.737 5.287 4.550 -0.001 0.000 0.344 385 Y C 0.640 176.542 175.900 0.004 0.000 0.976 385 Y CA -1.033 57.068 58.100 0.001 0.000 1.040 385 Y CB 1.863 40.324 38.460 0.003 0.000 1.228 385 Y HN 0.731 nan 8.280 nan 0.000 0.451 386 R N 2.769 123.373 120.500 0.173 0.000 2.490 386 R HA 0.334 4.674 4.340 -0.001 0.000 0.278 386 R C 0.259 176.608 176.300 0.082 0.000 1.069 386 R CA -0.758 55.399 56.100 0.095 0.000 1.080 386 R CB 0.725 31.066 30.300 0.067 0.000 1.030 386 R HN 0.924 nan 8.270 nan 0.000 0.491 387 R N 1.812 122.346 120.500 0.056 0.000 2.583 387 R HA -0.056 4.284 4.340 -0.001 0.000 0.274 387 R C 0.465 176.780 176.300 0.026 0.000 0.998 387 R CA 1.674 57.797 56.100 0.039 0.000 1.081 387 R CB 0.032 30.349 30.300 0.028 0.000 0.940 387 R HN 0.931 nan 8.270 nan 0.000 0.413 388 G N 2.338 111.147 108.800 0.014 0.000 2.195 388 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.224 388 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.224 388 G C -0.148 174.748 174.900 -0.007 0.000 0.990 388 G CA 0.141 45.243 45.100 0.003 0.000 0.639 388 G HN 0.655 nan 8.290 nan 0.000 0.514 389 E N 0.410 120.605 120.200 -0.009 0.000 2.374 389 E HA 0.439 4.789 4.350 -0.001 0.000 0.260 389 E C -0.010 176.545 176.600 -0.074 0.000 1.101 389 E CA -0.290 56.087 56.400 -0.038 0.000 0.907 389 E CB 0.892 30.564 29.700 -0.046 0.000 1.014 389 E HN 0.355 nan 8.360 nan 0.000 0.427 390 E N 2.062 122.212 120.200 -0.082 0.000 2.035 390 E HA 0.216 4.565 4.350 -0.001 0.000 0.271 390 E C -0.905 175.638 176.600 -0.096 0.000 0.953 390 E CA -0.567 55.783 56.400 -0.083 0.000 0.777 390 E CB 0.620 30.288 29.700 -0.053 0.000 1.104 390 E HN 0.308 nan 8.360 nan 0.000 0.408 391 V N 1.331 121.163 119.914 -0.137 0.000 2.975 391 V HA 0.624 4.744 4.120 -0.001 0.000 0.318 391 V C -0.692 175.408 176.094 0.010 0.000 1.077 391 V CA -0.981 61.254 62.300 -0.108 0.000 1.000 391 V CB 0.847 32.505 31.823 -0.275 0.000 1.066 391 V HN 0.520 nan 8.190 nan 0.000 0.452 392 W N 2.762 123.955 121.300 -0.178 0.000 2.390 392 W HA 0.801 5.461 4.660 -0.001 0.000 0.312 392 W C 0.005 176.423 176.519 -0.169 0.000 1.123 392 W CA -0.688 56.564 57.345 -0.155 0.000 1.202 392 W CB 1.114 30.503 29.460 -0.119 0.000 1.251 392 W HN 0.822 nan 8.180 nan 0.000 0.511 393 I N -0.450 120.081 120.570 -0.064 0.000 2.846 393 I HA 0.779 4.948 4.170 -0.001 0.000 0.307 393 I C -0.380 175.576 176.117 -0.268 0.000 1.053 393 I CA -1.012 60.179 61.300 -0.180 0.000 1.050 393 I CB 2.348 40.214 38.000 -0.224 0.000 1.239 393 I HN 0.045 nan 8.210 nan 0.000 0.439 394 T N 5.314 119.594 114.554 -0.456 0.000 2.770 394 T HA 0.514 4.864 4.350 -0.001 0.000 0.283 394 T C -0.034 174.423 174.700 -0.405 0.000 0.988 394 T CA -0.458 61.348 62.100 -0.489 0.000 0.957 394 T CB 0.997 69.400 68.868 -0.775 0.000 0.930 394 T HN 0.370 nan 8.240 nan 0.000 0.443 395 L N 3.629 124.730 121.223 -0.203 0.000 2.426 395 L HA 0.317 4.657 4.340 -0.001 0.000 0.271 395 L C 0.762 177.761 176.870 0.215 0.000 1.169 395 L CA -0.618 54.173 54.840 -0.081 0.000 0.836 395 L CB 0.274 42.286 42.059 -0.079 0.000 1.112 395 L HN 0.649 nan 8.230 nan 0.000 0.465 396 Y N 0.000 120.413 120.300 0.189 0.000 2.660 396 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 396 Y CA 0.000 58.302 58.100 0.336 0.000 1.940 396 Y CB 0.000 38.684 38.460 0.373 0.000 1.050 396 Y HN 0.000 nan 8.280 nan 0.000 0.758