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 3hyv_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAICIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.644 177.584 0.100 0.000 1.274 2 A CA 0.000 52.077 52.037 0.066 0.000 0.836 2 A CB 0.000 19.035 19.000 0.058 0.000 0.831 3 K N 1.208 121.690 120.400 0.137 0.000 2.168 3 K HA 0.320 4.640 4.320 -0.000 0.000 0.258 3 K C -0.409 176.352 176.600 0.268 0.000 1.010 3 K CA -0.063 56.348 56.287 0.206 0.000 0.929 3 K CB 0.464 33.124 32.500 0.266 0.000 0.998 3 K HN 0.825 nan 8.250 nan 0.000 0.479 4 H N 0.442 119.618 119.070 0.177 0.000 2.658 4 H HA 0.337 4.893 4.556 -0.000 0.000 0.337 4 H C -1.273 174.197 175.328 0.237 0.000 1.009 4 H CA -0.774 55.374 56.048 0.167 0.000 1.231 4 H CB 1.124 30.964 29.762 0.129 0.000 1.508 4 H HN 0.090 nan 8.280 nan 0.000 0.517 5 V N 6.254 126.209 119.914 0.068 0.000 2.398 5 V HA 0.194 4.314 4.120 -0.000 0.000 0.286 5 V C -0.003 175.971 176.094 -0.201 0.000 1.026 5 V CA -0.773 61.522 62.300 -0.007 0.000 0.868 5 V CB 1.491 33.343 31.823 0.049 0.000 0.982 5 V HN 0.468 nan 8.190 nan 0.000 0.443 6 V N 5.662 125.445 119.914 -0.218 0.000 2.394 6 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 6 V C -0.070 175.961 176.094 -0.104 0.000 1.031 6 V CA -0.461 61.737 62.300 -0.169 0.000 0.881 6 V CB 1.820 33.541 31.823 -0.169 0.000 0.982 6 V HN 0.630 nan 8.190 nan 0.000 0.451 7 V N 6.577 126.469 119.914 -0.036 0.000 2.417 7 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 7 V C -0.103 175.991 176.094 0.000 0.000 1.024 7 V CA -0.441 61.849 62.300 -0.016 0.000 0.861 7 V CB 1.717 33.546 31.823 0.010 0.000 0.985 7 V HN 0.670 nan 8.190 nan 0.000 0.436 8 I N 4.487 125.050 120.570 -0.012 0.000 2.307 8 I HA 0.736 4.906 4.170 -0.000 0.000 0.289 8 I C 0.659 176.785 176.117 0.016 0.000 1.021 8 I CA -0.080 61.220 61.300 -0.000 0.000 1.224 8 I CB 1.193 39.182 38.000 -0.019 0.000 1.376 8 I HN 0.860 nan 8.210 nan 0.000 0.470 9 G N 3.537 112.360 108.800 0.038 0.000 3.400 9 G HA2 0.070 4.030 3.960 -0.000 0.000 0.679 9 G HA3 0.070 4.030 3.960 -0.000 0.000 0.679 9 G C -0.152 174.790 174.900 0.071 0.000 1.239 9 G CA -0.616 44.509 45.100 0.042 0.000 1.049 9 G HN 0.944 nan 8.290 nan 0.000 0.539 10 G N 0.659 109.516 108.800 0.095 0.000 3.943 10 G HA2 0.681 4.641 3.960 -0.000 0.000 0.275 10 G HA3 0.681 4.641 3.960 -0.000 0.000 0.275 10 G C 0.738 175.730 174.900 0.152 0.000 1.234 10 G CA 0.823 45.992 45.100 0.115 0.000 1.522 10 G HN 1.255 nan 8.290 nan 0.000 0.636 11 G N -0.682 108.204 108.800 0.144 0.000 3.119 11 G HA2 0.381 4.341 3.960 -0.000 0.000 0.206 11 G HA3 0.381 4.341 3.960 -0.000 0.000 0.206 11 G C 1.053 176.151 174.900 0.330 0.000 1.313 11 G CA -0.019 45.209 45.100 0.214 0.000 1.010 11 G HN 0.041 nan 8.290 nan 0.000 0.578 12 V N 0.992 121.102 119.914 0.327 0.000 2.252 12 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 12 V C 3.078 179.257 176.094 0.142 0.000 1.056 12 V CA 2.859 65.346 62.300 0.311 0.000 1.022 12 V CB -1.127 30.779 31.823 0.139 0.000 0.641 12 V HN 0.806 nan 8.190 nan 0.000 0.445 13 G N -0.544 108.298 108.800 0.069 0.000 2.404 13 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 13 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 13 G C 1.611 176.508 174.900 -0.005 0.000 1.174 13 G CA 0.917 46.029 45.100 0.021 0.000 0.780 13 G HN 0.607 nan 8.290 nan 0.000 0.537 14 G N 1.107 109.910 108.800 0.006 0.000 2.433 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 14 G C 1.681 176.529 174.900 -0.087 0.000 1.186 14 G CA 0.892 45.982 45.100 -0.016 0.000 0.779 14 G HN 0.288 nan 8.290 nan 0.000 0.543 15 I N 1.924 122.403 120.570 -0.152 0.000 2.226 15 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 15 I C 3.291 179.093 176.117 -0.526 0.000 1.100 15 I CA 1.276 62.305 61.300 -0.452 0.000 1.374 15 I CB -1.327 36.308 38.000 -0.608 0.000 1.057 15 I HN 0.264 nan 8.210 nan 0.000 0.413 16 A N 0.608 123.254 122.820 -0.289 0.000 1.908 16 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 16 A C 2.432 179.939 177.584 -0.129 0.000 1.181 16 A CA 2.545 54.467 52.037 -0.191 0.000 0.627 16 A CB -1.090 17.874 19.000 -0.060 0.000 0.818 16 A HN 0.435 nan 8.150 nan 0.000 0.445 17 T N 0.188 114.678 114.554 -0.106 0.000 2.777 17 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 17 T C 2.222 176.877 174.700 -0.074 0.000 1.040 17 T CA 1.464 63.510 62.100 -0.090 0.000 1.141 17 T CB -0.430 68.392 68.868 -0.077 0.000 0.868 17 T HN 0.587 nan 8.240 nan 0.000 0.444 18 A N 0.601 123.387 122.820 -0.056 0.000 1.930 18 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 18 A C 2.077 179.727 177.584 0.111 0.000 1.175 18 A CA 1.185 53.234 52.037 0.019 0.000 0.627 18 A CB -0.848 18.180 19.000 0.046 0.000 0.815 18 A HN 0.464 nan 8.150 nan 0.000 0.443 19 Y N 0.714 120.929 120.300 -0.143 0.000 2.220 19 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 19 Y C 2.396 178.177 175.900 -0.198 0.000 1.129 19 Y CA 0.804 58.779 58.100 -0.209 0.000 1.161 19 Y CB -0.798 37.487 38.460 -0.290 0.000 0.997 19 Y HN 0.324 nan 8.280 nan 0.000 0.522 20 N N 0.240 118.929 118.700 -0.018 0.000 2.120 20 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 20 N C 2.058 177.482 175.510 -0.144 0.000 1.024 20 N CA 1.059 54.045 53.050 -0.107 0.000 0.852 20 N CB -0.690 37.719 38.487 -0.129 0.000 1.003 20 N HN 0.309 nan 8.380 nan 0.000 0.424 21 L N 0.561 121.713 121.223 -0.118 0.000 2.017 21 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 21 L C 2.569 179.386 176.870 -0.089 0.000 1.073 21 L CA 1.068 55.835 54.840 -0.122 0.000 0.745 21 L CB -0.302 41.699 42.059 -0.097 0.000 0.894 21 L HN 0.090 nan 8.230 nan 0.000 0.432 22 R N 0.888 121.355 120.500 -0.056 0.000 2.081 22 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 22 R C 1.767 178.015 176.300 -0.086 0.000 1.131 22 R CA 2.060 58.129 56.100 -0.052 0.000 0.960 22 R CB -0.706 29.568 30.300 -0.044 0.000 0.856 22 R HN 0.427 nan 8.270 nan 0.000 0.436 23 N N -0.712 117.917 118.700 -0.120 0.000 2.270 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 23 N C 1.038 176.486 175.510 -0.104 0.000 1.016 23 N CA 0.720 53.697 53.050 -0.123 0.000 0.870 23 N CB -0.014 38.385 38.487 -0.147 0.000 0.979 23 N HN 0.051 nan 8.380 nan 0.000 0.431 24 L N 0.044 121.191 121.223 -0.126 0.000 2.109 24 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 24 L C 0.611 177.429 176.870 -0.086 0.000 1.086 24 L CA 1.400 56.162 54.840 -0.131 0.000 0.760 24 L CB -0.206 41.722 42.059 -0.219 0.000 0.910 24 L HN 0.232 nan 8.230 nan 0.000 0.437 25 M N -0.902 118.654 119.600 -0.074 0.000 2.037 25 M HA 0.252 4.732 4.480 -0.000 0.000 0.255 25 M C -1.974 174.311 176.300 -0.025 0.000 0.914 25 M CA -1.450 53.824 55.300 -0.043 0.000 0.986 25 M CB 1.721 34.295 32.600 -0.043 0.000 1.947 25 M HN -0.176 nan 8.290 nan 0.000 0.419 26 P HA -0.124 nan 4.420 nan 0.000 0.221 26 P C 0.244 177.547 177.300 0.005 0.000 1.145 26 P CA 1.262 64.356 63.100 -0.010 0.000 0.795 26 P CB 0.041 31.735 31.700 -0.010 0.000 0.775 27 D N -1.995 118.410 120.400 0.010 0.000 2.349 27 D HA 0.010 4.650 4.640 -0.000 0.000 0.214 27 D C 0.666 176.986 176.300 0.034 0.000 1.063 27 D CA -0.086 53.926 54.000 0.020 0.000 0.847 27 D CB -0.381 40.430 40.800 0.019 0.000 0.933 27 D HN 0.189 nan 8.370 nan 0.000 0.513 28 L N 1.031 122.276 121.223 0.036 0.000 2.416 28 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 28 L C 0.381 177.301 176.870 0.084 0.000 1.161 28 L CA -0.039 54.838 54.840 0.061 0.000 0.845 28 L CB 0.745 42.829 42.059 0.041 0.000 1.119 28 L HN -0.268 nan 8.230 nan 0.000 0.464 29 K N 5.650 126.126 120.400 0.126 0.000 2.258 29 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 29 K C -0.908 175.866 176.600 0.289 0.000 1.051 29 K CA -0.049 56.334 56.287 0.160 0.000 0.923 29 K CB 1.024 33.572 32.500 0.080 0.000 1.046 29 K HN 0.434 nan 8.250 nan 0.000 0.474 30 I N 2.124 122.833 120.570 0.232 0.000 2.478 30 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 30 I C -0.586 175.666 176.117 0.226 0.000 1.042 30 I CA -0.666 60.758 61.300 0.208 0.000 1.067 30 I CB 2.338 40.414 38.000 0.128 0.000 1.233 30 I HN 0.460 nan 8.210 nan 0.000 0.431 31 T N 6.955 121.647 114.554 0.230 0.000 2.809 31 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 31 T C -0.621 174.164 174.700 0.141 0.000 0.992 31 T CA -0.351 61.880 62.100 0.218 0.000 0.957 31 T CB 1.441 70.501 68.868 0.319 0.000 0.942 31 T HN 0.327 nan 8.240 nan 0.000 0.439 32 L N 5.132 126.462 121.223 0.180 0.000 2.296 32 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 32 L C -1.108 175.862 176.870 0.167 0.000 1.023 32 L CA -0.742 54.212 54.840 0.191 0.000 0.812 32 L CB 0.599 42.811 42.059 0.255 0.000 1.223 32 L HN 0.629 nan 8.230 nan 0.000 0.421 33 I N 4.337 124.955 120.570 0.080 0.000 2.362 33 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 33 I C -0.235 175.897 176.117 0.026 0.000 0.994 33 I CA -0.128 61.163 61.300 -0.015 0.000 1.158 33 I CB 1.759 39.745 38.000 -0.024 0.000 1.315 33 I HN 0.522 nan 8.210 nan 0.000 0.451 34 S N 3.197 118.890 115.700 -0.012 0.000 2.541 34 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 34 S C 0.126 174.727 174.600 0.000 0.000 1.133 34 S CA -0.722 57.517 58.200 0.065 0.000 0.876 34 S CB 1.406 64.751 63.200 0.242 0.000 1.105 34 S HN 0.736 nan 8.310 nan 0.000 0.470 35 D N 2.495 122.895 120.400 -0.000 0.000 2.289 35 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 35 D C 0.355 176.656 176.300 0.002 0.000 0.966 35 D CA 0.477 54.470 54.000 -0.012 0.000 0.868 35 D CB 0.007 40.798 40.800 -0.014 0.000 0.943 35 D HN 0.347 nan 8.370 nan 0.000 0.514 36 R N 1.080 121.568 120.500 -0.021 0.000 2.297 36 R HA 0.279 4.619 4.340 -0.000 0.000 0.308 36 R C -1.827 174.498 176.300 0.042 0.000 1.029 36 R CA -1.520 54.514 56.100 -0.109 0.000 0.929 36 R CB 1.292 31.324 30.300 -0.448 0.000 1.046 36 R HN 0.037 nan 8.270 nan 0.000 0.461 37 P HA -0.014 nan 4.420 nan 0.000 0.255 37 P C -1.232 176.249 177.300 0.302 0.000 1.301 37 P CA 0.502 63.809 63.100 0.344 0.000 0.817 37 P CB 0.053 31.951 31.700 0.329 0.000 1.259 38 Y N -2.827 117.588 120.300 0.191 0.000 2.588 38 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 38 Y C -1.091 174.910 175.900 0.169 0.000 1.065 38 Y CA -2.528 55.664 58.100 0.154 0.000 1.038 38 Y CB 0.435 39.016 38.460 0.202 0.000 1.297 38 Y HN -0.254 nan 8.280 nan 0.000 0.467 39 F N 2.029 122.090 119.950 0.186 0.000 2.410 39 F HA 0.763 5.290 4.527 -0.000 0.000 0.348 39 F C 0.186 176.217 175.800 0.384 0.000 1.106 39 F CA -0.511 57.587 58.000 0.163 0.000 1.163 39 F CB 1.093 40.150 39.000 0.094 0.000 1.129 39 F HN 0.832 nan 8.300 nan 0.000 0.516 40 G N 5.862 114.286 108.800 -0.627 0.000 2.487 40 G HA2 0.322 4.282 3.960 -0.000 0.000 0.314 40 G HA3 0.322 4.282 3.960 -0.000 0.000 0.314 40 G C -1.616 172.875 174.900 -0.682 0.000 1.267 40 G CA -0.587 44.383 45.100 -0.217 0.000 0.937 40 G HN 0.678 nan 8.290 nan 0.000 0.481 41 F N 4.109 123.821 119.950 -0.396 0.000 2.600 41 F HA 0.205 4.732 4.527 -0.000 0.000 0.345 41 F C 1.840 177.337 175.800 -0.506 0.000 1.271 41 F CA -0.286 57.544 58.000 -0.282 0.000 1.138 41 F CB 0.129 39.167 39.000 0.064 0.000 1.449 41 F HN 0.466 nan 8.300 nan 0.000 0.645 42 T N 4.709 118.526 114.554 -1.228 0.000 2.699 42 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 42 T C -0.638 173.476 174.700 -0.977 0.000 1.036 42 T CA 1.526 62.678 62.100 -1.581 0.000 1.147 42 T CB -1.026 67.262 68.868 -0.966 0.000 0.862 42 T HN 0.378 nan 8.240 nan 0.000 0.446 43 P HA 0.076 nan 4.420 nan 0.000 0.226 43 P C 0.888 178.185 177.300 -0.006 0.000 1.146 43 P CA 0.853 63.700 63.100 -0.423 0.000 0.773 43 P CB -0.189 31.222 31.700 -0.482 0.000 0.772 44 A N -2.511 120.339 122.820 0.050 0.000 2.308 44 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 44 A C 1.345 179.288 177.584 0.599 0.000 1.216 44 A CA -0.058 52.215 52.037 0.393 0.000 0.864 44 A CB -0.995 18.261 19.000 0.426 0.000 0.902 44 A HN -0.026 nan 8.150 nan 0.000 0.499 45 F N 0.935 121.021 119.950 0.227 0.000 2.186 45 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 45 F C -0.523 175.400 175.800 0.204 0.000 1.090 45 F CA 0.716 58.831 58.000 0.191 0.000 1.307 45 F CB -1.911 37.161 39.000 0.119 0.000 1.019 45 F HN 0.197 nan 8.300 nan 0.000 0.489 46 P HA -0.128 nan 4.420 nan 0.000 0.217 46 P C 1.102 178.474 177.300 0.120 0.000 1.150 46 P CA 1.755 65.004 63.100 0.248 0.000 0.832 46 P CB -0.191 31.598 31.700 0.148 0.000 0.787 47 H N -1.363 117.835 119.070 0.214 0.000 2.389 47 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 47 H C 1.823 177.247 175.328 0.161 0.000 1.081 47 H CA 0.764 56.926 56.048 0.189 0.000 1.345 47 H CB -1.182 28.792 29.762 0.354 0.000 1.393 47 H HN -0.001 nan 8.280 nan 0.000 0.520 48 L N 0.802 122.237 121.223 0.354 0.000 2.042 48 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 48 L C 2.325 179.290 176.870 0.158 0.000 1.076 48 L CA 1.760 56.749 54.840 0.249 0.000 0.749 48 L CB -0.882 41.319 42.059 0.237 0.000 0.893 48 L HN 0.276 nan 8.230 nan 0.000 0.432 49 A N -1.292 121.624 122.820 0.161 0.000 2.019 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 49 A C 2.079 179.729 177.584 0.111 0.000 1.164 49 A CA 1.804 53.939 52.037 0.164 0.000 0.644 49 A CB -0.464 18.686 19.000 0.249 0.000 0.805 49 A HN 0.467 nan 8.150 nan 0.000 0.449 50 M N -1.724 117.828 119.600 -0.079 0.000 2.541 50 M HA 0.139 4.619 4.480 -0.000 0.000 0.252 50 M C 1.520 177.665 176.300 -0.258 0.000 1.125 50 M CA 0.874 55.937 55.300 -0.395 0.000 1.091 50 M CB -0.820 31.041 32.600 -1.230 0.000 1.420 50 M HN 0.781 nan 8.290 nan 0.000 0.486 51 G N -0.885 107.905 108.800 -0.017 0.000 2.143 51 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.249 51 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.249 51 G C 0.201 175.314 174.900 0.355 0.000 0.981 51 G CA 0.117 45.313 45.100 0.160 0.000 0.665 51 G HN 0.502 nan 8.290 nan 0.000 0.528 52 W N 0.373 121.787 121.300 0.191 0.000 3.256 52 W HA 0.533 5.193 4.660 0.000 0.000 0.269 52 W C 1.319 177.952 176.519 0.189 0.000 1.310 52 W CA -0.377 57.084 57.345 0.193 0.000 1.673 52 W CB -0.108 29.493 29.460 0.236 0.000 1.115 52 W HN 0.247 nan 8.180 nan 0.000 0.686 53 R N -0.482 120.242 120.500 0.372 0.000 2.739 53 R HA 0.352 4.692 4.340 -0.000 0.000 0.271 53 R C -0.496 175.934 176.300 0.217 0.000 1.010 53 R CA -0.877 55.385 56.100 0.271 0.000 0.897 53 R CB 2.328 32.792 30.300 0.274 0.000 1.236 53 R HN -0.275 nan 8.270 nan 0.000 0.466 54 K N 1.633 122.136 120.400 0.173 0.000 2.156 54 K HA 0.183 4.503 4.320 -0.000 0.000 0.271 54 K C 0.409 177.105 176.600 0.160 0.000 0.995 54 K CA -0.348 56.036 56.287 0.161 0.000 0.890 54 K CB 1.005 33.581 32.500 0.125 0.000 1.073 54 K HN 0.431 nan 8.250 nan 0.000 0.454 55 F N 2.922 122.894 119.950 0.037 0.000 2.120 55 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 55 F C 1.496 177.295 175.800 -0.003 0.000 1.095 55 F CA 1.813 59.810 58.000 -0.005 0.000 1.249 55 F CB 0.231 39.183 39.000 -0.081 0.000 0.995 55 F HN 0.679 nan 8.300 nan 0.000 0.480 56 E N -0.386 119.800 120.200 -0.023 0.000 2.409 56 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 56 E C 1.186 177.725 176.600 -0.101 0.000 1.024 56 E CA 0.867 57.203 56.400 -0.107 0.000 0.861 56 E CB -0.132 29.596 29.700 0.046 0.000 0.788 56 E HN 0.505 nan 8.360 nan 0.000 0.521 57 D N 0.112 120.482 120.400 -0.051 0.000 2.348 57 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 57 D C 1.403 177.693 176.300 -0.018 0.000 0.998 57 D CA 0.512 54.505 54.000 -0.013 0.000 0.873 57 D CB 0.404 41.224 40.800 0.034 0.000 0.925 57 D HN 0.359 nan 8.370 nan 0.000 0.524 58 I N -2.130 118.406 120.570 -0.057 0.000 3.833 58 I HA 0.273 4.443 4.170 -0.000 0.000 0.328 58 I C -0.195 175.919 176.117 -0.004 0.000 1.554 58 I CA -0.445 60.878 61.300 0.039 0.000 1.116 58 I CB 0.445 38.559 38.000 0.189 0.000 1.182 58 I HN -0.248 nan 8.210 nan 0.000 0.459 59 S N -0.009 115.592 115.700 -0.165 0.000 2.618 59 S HA 0.850 5.320 4.470 -0.000 0.000 0.277 59 S C -0.810 173.802 174.600 0.020 0.000 1.138 59 S CA -0.660 57.450 58.200 -0.151 0.000 0.844 59 S CB 2.568 65.289 63.200 -0.798 0.000 1.127 59 S HN 0.020 nan 8.310 nan 0.000 0.474 60 V N 1.754 121.788 119.914 0.200 0.000 2.569 60 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 60 V C -2.845 173.365 176.094 0.193 0.000 1.044 60 V CA -1.866 60.537 62.300 0.172 0.000 0.874 60 V CB 1.690 33.622 31.823 0.180 0.000 1.002 60 V HN 0.812 nan 8.190 nan 0.000 0.424 61 P HA 0.313 nan 4.420 nan 0.000 0.271 61 P C 0.505 177.809 177.300 0.007 0.000 1.220 61 P CA 0.019 63.191 63.100 0.120 0.000 0.768 61 P CB 0.888 32.648 31.700 0.100 0.000 0.848 62 L N 2.373 123.529 121.223 -0.112 0.000 2.298 62 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 62 L C 2.349 178.992 176.870 -0.378 0.000 1.084 62 L CA 0.925 55.529 54.840 -0.392 0.000 0.816 62 L CB -0.781 40.746 42.059 -0.888 0.000 0.967 62 L HN 0.334 nan 8.230 nan 0.000 0.460 63 A N 1.353 124.087 122.820 -0.143 0.000 1.908 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 63 A C -0.107 177.495 177.584 0.029 0.000 1.181 63 A CA 1.774 53.875 52.037 0.107 0.000 0.627 63 A CB -1.762 17.386 19.000 0.246 0.000 0.818 63 A HN 0.322 nan 8.150 nan 0.000 0.445 64 P HA 0.058 nan 4.420 nan 0.000 0.236 64 P C 1.209 178.445 177.300 -0.108 0.000 1.177 64 P CA 0.357 63.433 63.100 -0.040 0.000 0.773 64 P CB 0.149 31.833 31.700 -0.027 0.000 0.878 65 L N -1.151 119.994 121.223 -0.131 0.000 2.269 65 L HA 0.155 4.495 4.340 -0.000 0.000 0.200 65 L C 2.123 178.819 176.870 -0.290 0.000 1.069 65 L CA 1.221 55.937 54.840 -0.208 0.000 0.804 65 L CB -1.048 40.946 42.059 -0.108 0.000 0.987 65 L HN -0.248 nan 8.230 nan 0.000 0.468 66 L N 0.259 121.401 121.223 -0.135 0.000 2.083 66 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 66 L C -0.333 176.497 176.870 -0.067 0.000 1.083 66 L CA 1.117 55.944 54.840 -0.022 0.000 0.752 66 L CB -1.946 40.140 42.059 0.044 0.000 0.899 66 L HN 0.252 nan 8.230 nan 0.000 0.433 67 P HA -0.189 nan 4.420 nan 0.000 0.219 67 P C 1.263 178.456 177.300 -0.179 0.000 1.146 67 P CA 1.342 64.394 63.100 -0.080 0.000 0.808 67 P CB -0.013 31.654 31.700 -0.054 0.000 0.779 68 K N -1.455 118.720 120.400 -0.375 0.000 2.209 68 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 68 K C 0.953 177.235 176.600 -0.532 0.000 1.048 68 K CA 1.070 57.038 56.287 -0.532 0.000 0.940 68 K CB -0.361 31.668 32.500 -0.785 0.000 0.729 68 K HN 0.278 nan 8.250 nan 0.000 0.451 69 F N 0.664 120.544 119.950 -0.116 0.000 2.647 69 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 69 F C 0.056 175.808 175.800 -0.081 0.000 1.106 69 F CA -0.727 57.185 58.000 -0.148 0.000 1.313 69 F CB 0.098 38.935 39.000 -0.270 0.000 1.007 69 F HN -0.053 nan 8.300 nan 0.000 0.536 70 N N 1.534 120.258 118.700 0.040 0.000 2.725 70 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 70 N C -0.592 174.963 175.510 0.076 0.000 1.103 70 N CA 0.733 53.807 53.050 0.041 0.000 0.707 70 N CB -1.506 37.003 38.487 0.037 0.000 1.043 70 N HN 0.380 nan 8.380 nan 0.000 0.553 71 I N 0.657 121.287 120.570 0.100 0.000 2.378 71 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 71 I C 0.858 177.061 176.117 0.143 0.000 0.992 71 I CA -0.610 60.773 61.300 0.139 0.000 1.154 71 I CB 1.784 39.899 38.000 0.192 0.000 1.315 71 I HN -0.007 nan 8.210 nan 0.000 0.448 72 E N 6.483 126.774 120.200 0.152 0.000 2.316 72 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 72 E C -1.553 175.194 176.600 0.245 0.000 1.029 72 E CA -0.311 56.186 56.400 0.162 0.000 0.871 72 E CB 0.974 30.749 29.700 0.125 0.000 1.022 72 E HN 0.476 nan 8.360 nan 0.000 0.418 73 F N 5.971 125.955 119.950 0.056 0.000 2.426 73 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 73 F C -0.692 175.136 175.800 0.048 0.000 1.124 73 F CA -0.906 57.127 58.000 0.055 0.000 1.008 73 F CB 0.749 39.781 39.000 0.053 0.000 1.139 73 F HN 0.366 nan 8.300 nan 0.000 0.452 74 I N 5.713 126.003 120.570 -0.467 0.000 2.359 74 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 74 I C -0.374 175.251 176.117 -0.820 0.000 1.018 74 I CA -0.717 60.294 61.300 -0.480 0.000 1.173 74 I CB 1.118 39.004 38.000 -0.191 0.000 1.326 74 I HN 0.531 nan 8.210 nan 0.000 0.462 75 N N 6.727 124.910 118.700 -0.862 0.000 3.050 75 N HA 0.137 4.877 4.740 -0.000 0.000 0.289 75 N C -0.571 174.788 175.510 -0.251 0.000 1.209 75 N CA 0.420 53.103 53.050 -0.612 0.000 1.154 75 N CB 0.119 38.418 38.487 -0.312 0.000 1.444 75 N HN 0.577 nan 8.380 nan 0.000 0.529 76 E N 0.037 120.110 120.200 -0.211 0.000 2.429 76 E HA 0.222 4.572 4.350 -0.000 0.000 0.276 76 E C -1.057 175.499 176.600 -0.074 0.000 0.953 76 E CA -0.946 55.389 56.400 -0.108 0.000 0.787 76 E CB 2.048 31.693 29.700 -0.092 0.000 1.307 76 E HN 0.159 nan 8.360 nan 0.000 0.458 77 K N 0.968 121.342 120.400 -0.043 0.000 2.234 77 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 77 K C -0.810 175.776 176.600 -0.024 0.000 1.039 77 K CA -0.243 56.027 56.287 -0.028 0.000 0.928 77 K CB 0.997 33.486 32.500 -0.017 0.000 1.039 77 K HN 0.533 nan 8.250 nan 0.000 0.470 78 A N 3.914 126.723 122.820 -0.019 0.000 2.409 78 A HA 0.115 4.435 4.320 -0.000 0.000 0.262 78 A C 0.419 177.999 177.584 -0.008 0.000 1.113 78 A CA -0.221 51.809 52.037 -0.012 0.000 0.790 78 A CB 0.479 19.472 19.000 -0.011 0.000 1.046 78 A HN 0.953 nan 8.150 nan 0.000 0.496 79 E N 0.595 120.793 120.200 -0.004 0.000 2.256 79 E HA 0.078 4.428 4.350 -0.000 0.000 0.198 79 E C 0.485 177.084 176.600 -0.001 0.000 0.908 79 E CA 1.277 57.676 56.400 -0.002 0.000 0.915 79 E CB 0.420 30.119 29.700 -0.002 0.000 0.890 79 E HN 0.794 nan 8.360 nan 0.000 0.484 80 S N -0.076 115.625 115.700 0.002 0.000 2.588 80 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 80 S C -0.751 173.854 174.600 0.008 0.000 1.130 80 S CA -0.942 57.258 58.200 0.002 0.000 0.855 80 S CB 2.134 65.335 63.200 0.000 0.000 1.116 80 S HN 0.142 nan 8.310 nan 0.000 0.472 81 I N 1.272 121.844 120.570 0.003 0.000 2.498 81 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 81 I C -1.792 174.319 176.117 -0.011 0.000 1.032 81 I CA -0.411 60.900 61.300 0.018 0.000 1.073 81 I CB 1.939 39.948 38.000 0.015 0.000 1.251 81 I HN 0.821 nan 8.210 nan 0.000 0.426 82 D N 9.641 130.038 120.400 -0.004 0.000 2.485 82 D HA 0.360 5.000 4.640 -0.000 0.000 0.229 82 D C -1.776 174.463 176.300 -0.102 0.000 1.101 82 D CA -2.428 51.540 54.000 -0.054 0.000 0.906 82 D CB 1.562 42.337 40.800 -0.042 0.000 1.019 82 D HN 0.337 nan 8.370 nan 0.000 0.516 83 P HA -0.077 nan 4.420 nan 0.000 0.221 83 P C 0.644 177.762 177.300 -0.305 0.000 1.150 83 P CA 0.705 63.555 63.100 -0.415 0.000 0.800 83 P CB 0.733 31.750 31.700 -1.139 0.000 0.787 84 D N 0.360 120.663 120.400 -0.161 0.000 2.123 84 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 84 D C 1.829 178.098 176.300 -0.052 0.000 0.976 84 D CA 1.270 55.268 54.000 -0.003 0.000 0.831 84 D CB -0.167 40.655 40.800 0.036 0.000 0.974 84 D HN 0.163 nan 8.370 nan 0.000 0.469 85 A N 0.589 123.354 122.820 -0.092 0.000 2.275 85 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 85 A C 0.352 177.805 177.584 -0.219 0.000 1.201 85 A CA -0.089 51.880 52.037 -0.114 0.000 0.843 85 A CB -0.101 18.851 19.000 -0.080 0.000 0.873 85 A HN 0.114 nan 8.150 nan 0.000 0.492 86 N N 0.958 119.461 118.700 -0.328 0.000 2.714 86 N HA -0.131 4.609 4.740 -0.000 0.000 0.253 86 N C -0.128 174.863 175.510 -0.864 0.000 1.024 86 N CA 1.547 54.100 53.050 -0.828 0.000 0.726 86 N CB -1.824 36.162 38.487 -0.835 0.000 0.908 86 N HN 0.818 nan 8.380 nan 0.000 0.542 87 T N -3.969 110.419 114.554 -0.277 0.000 2.906 87 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 87 T C -0.150 174.660 174.700 0.183 0.000 1.061 87 T CA -0.785 61.307 62.100 -0.013 0.000 1.000 87 T CB 2.828 71.677 68.868 -0.031 0.000 1.103 87 T HN -0.097 nan 8.240 nan 0.000 0.486 88 V N 2.004 122.030 119.914 0.187 0.000 2.495 88 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 88 V C 0.031 176.163 176.094 0.062 0.000 1.031 88 V CA -0.661 61.708 62.300 0.115 0.000 0.871 88 V CB 1.971 33.849 31.823 0.092 0.000 0.988 88 V HN 1.156 nan 8.190 nan 0.000 0.432 89 T N 3.087 117.662 114.554 0.035 0.000 2.779 89 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 89 T C 0.250 174.956 174.700 0.009 0.000 0.987 89 T CA -0.437 61.674 62.100 0.019 0.000 0.966 89 T CB 1.412 70.287 68.868 0.012 0.000 0.933 89 T HN 0.925 nan 8.240 nan 0.000 0.442 90 T N 0.690 115.246 114.554 0.004 0.000 2.862 90 T HA 0.285 4.635 4.350 -0.000 0.000 0.276 90 T C 1.204 175.899 174.700 -0.008 0.000 0.974 90 T CA -0.735 61.361 62.100 -0.007 0.000 0.966 90 T CB 1.057 69.915 68.868 -0.017 0.000 1.072 90 T HN 0.525 nan 8.240 nan 0.000 0.538 91 Q N -0.055 119.737 119.800 -0.013 0.000 2.437 91 Q HA -0.067 4.273 4.340 -0.000 0.000 0.210 91 Q C 1.899 177.893 176.000 -0.009 0.000 0.972 91 Q CA 1.203 57.000 55.803 -0.010 0.000 0.903 91 Q CB -0.198 28.533 28.738 -0.012 0.000 0.967 91 Q HN 0.873 nan 8.270 nan 0.000 0.486 92 S N -2.709 112.984 115.700 -0.011 0.000 2.535 92 S HA 0.253 4.723 4.470 -0.000 0.000 0.214 92 S C 1.234 175.831 174.600 -0.006 0.000 0.980 92 S CA 0.341 58.536 58.200 -0.009 0.000 0.907 92 S CB 0.935 64.128 63.200 -0.013 0.000 0.790 92 S HN 0.485 nan 8.310 nan 0.000 0.510 93 G N 1.129 109.927 108.800 -0.004 0.000 2.176 93 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 93 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 93 G C -0.113 174.787 174.900 0.001 0.000 0.986 93 G CA -0.215 44.884 45.100 -0.001 0.000 0.643 93 G HN 0.534 nan 8.290 nan 0.000 0.522 94 K N 1.048 121.448 120.400 0.001 0.000 2.451 94 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 94 K C 0.304 176.912 176.600 0.014 0.000 1.020 94 K CA 0.430 56.721 56.287 0.006 0.000 1.008 94 K CB 0.461 32.962 32.500 0.002 0.000 0.917 94 K HN 0.163 nan 8.250 nan 0.000 0.478 95 K N 3.615 124.026 120.400 0.019 0.000 2.265 95 K HA 0.336 4.656 4.320 -0.000 0.000 0.267 95 K C -0.602 176.025 176.600 0.046 0.000 0.994 95 K CA -0.667 55.637 56.287 0.027 0.000 0.860 95 K CB 1.052 33.562 32.500 0.016 0.000 1.099 95 K HN 0.338 nan 8.250 nan 0.000 0.448 96 I N 2.173 122.787 120.570 0.073 0.000 2.389 96 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 96 I C 0.163 176.364 176.117 0.140 0.000 0.999 96 I CA -0.432 60.940 61.300 0.120 0.000 1.129 96 I CB 1.670 39.757 38.000 0.145 0.000 1.288 96 I HN 0.498 nan 8.210 nan 0.000 0.444 97 E N 5.958 126.234 120.200 0.127 0.000 2.331 97 E HA 0.322 4.672 4.350 -0.000 0.000 0.272 97 E C -1.509 175.189 176.600 0.163 0.000 1.036 97 E CA -0.420 56.015 56.400 0.059 0.000 0.864 97 E CB 0.917 30.632 29.700 0.025 0.000 1.035 97 E HN 0.519 nan 8.360 nan 0.000 0.408 98 Y N 0.907 121.220 120.300 0.022 0.000 2.536 98 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 98 Y C 0.006 175.888 175.900 -0.031 0.000 1.000 98 Y CA -0.986 57.090 58.100 -0.042 0.000 1.051 98 Y CB 1.240 39.639 38.460 -0.100 0.000 1.259 98 Y HN 0.337 nan 8.280 nan 0.000 0.468 99 D N 0.655 121.162 120.400 0.177 0.000 2.277 99 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 99 D C -0.725 175.462 176.300 -0.188 0.000 0.970 99 D CA 1.385 55.369 54.000 -0.028 0.000 0.874 99 D CB 0.295 41.111 40.800 0.027 0.000 0.982 99 D HN 0.521 nan 8.370 nan 0.000 0.504 100 Y N -0.479 120.018 120.300 0.329 0.000 2.534 100 Y HA 0.452 5.002 4.550 -0.000 0.000 0.345 100 Y C -0.830 175.055 175.900 -0.025 0.000 1.031 100 Y CA -1.161 57.089 58.100 0.250 0.000 1.022 100 Y CB 2.069 40.638 38.460 0.182 0.000 1.292 100 Y HN -0.289 nan 8.280 nan 0.000 0.459 101 L N 2.613 123.830 121.223 -0.011 0.000 2.385 101 L HA 0.841 5.181 4.340 -0.000 0.000 0.273 101 L C -1.657 175.216 176.870 0.004 0.000 0.990 101 L CA -0.696 53.948 54.840 -0.326 0.000 0.821 101 L CB 1.847 43.364 42.059 -0.903 0.000 1.279 101 L HN 0.450 nan 8.230 nan 0.000 0.412 102 V N 6.463 126.366 119.914 -0.019 0.000 2.357 102 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 102 V C 0.033 176.135 176.094 0.015 0.000 1.018 102 V CA -0.406 61.927 62.300 0.055 0.000 0.841 102 V CB 1.383 33.219 31.823 0.022 0.000 0.991 102 V HN 0.579 nan 8.190 nan 0.000 0.437 103 I N 4.309 124.906 120.570 0.045 0.000 2.304 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 103 I C 0.554 176.695 176.117 0.040 0.000 1.018 103 I CA -0.123 61.191 61.300 0.023 0.000 1.260 103 I CB 1.426 39.438 38.000 0.020 0.000 1.390 103 I HN 0.688 nan 8.210 nan 0.000 0.475 104 A N 3.542 126.375 122.820 0.022 0.000 3.365 104 A HA 0.267 4.587 4.320 -0.000 0.000 0.258 104 A C 0.782 178.368 177.584 0.005 0.000 0.964 104 A CA -0.356 51.694 52.037 0.021 0.000 0.988 104 A CB -0.284 18.728 19.000 0.021 0.000 1.193 104 A HN 0.733 nan 8.150 nan 0.000 0.508 105 T N -2.743 111.808 114.554 -0.005 0.000 3.129 105 T HA 0.446 4.796 4.350 -0.000 0.000 0.251 105 T C 1.287 175.958 174.700 -0.048 0.000 1.117 105 T CA 1.001 63.089 62.100 -0.020 0.000 1.034 105 T CB -0.261 68.597 68.868 -0.018 0.000 0.968 105 T HN 2.105 nan 8.240 nan 0.000 0.526 106 G N 2.537 111.300 108.800 -0.061 0.000 2.645 106 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.246 106 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.246 106 G C -2.777 172.007 174.900 -0.194 0.000 1.322 106 G CA -0.482 44.543 45.100 -0.125 0.000 0.898 106 G HN 0.551 nan 8.290 nan 0.000 0.573 107 P HA 0.345 nan 4.420 nan 0.000 0.285 107 P C -0.800 176.317 177.300 -0.305 0.000 1.259 107 P CA -0.235 62.534 63.100 -0.552 0.000 0.794 107 P CB 1.519 32.359 31.700 -1.434 0.000 0.940 108 K N 3.925 124.222 120.400 -0.171 0.000 2.234 108 K HA 0.330 4.650 4.320 -0.000 0.000 0.277 108 K C -0.300 176.281 176.600 -0.031 0.000 1.038 108 K CA -0.720 55.528 56.287 -0.065 0.000 0.888 108 K CB 0.472 32.961 32.500 -0.017 0.000 1.091 108 K HN 0.538 nan 8.250 nan 0.000 0.467 109 L N 4.269 125.477 121.223 -0.024 0.000 2.319 109 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 109 L C -0.162 176.631 176.870 -0.127 0.000 1.099 109 L CA -0.835 53.946 54.840 -0.099 0.000 0.828 109 L CB 1.089 43.046 42.059 -0.170 0.000 1.150 109 L HN 0.163 nan 8.230 nan 0.000 0.442 110 V N 4.063 123.852 119.914 -0.207 0.000 2.326 110 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 110 V C -0.314 175.627 176.094 -0.256 0.000 1.015 110 V CA -0.343 61.883 62.300 -0.124 0.000 0.823 110 V CB 0.962 32.758 31.823 -0.044 0.000 1.009 110 V HN 0.416 nan 8.190 nan 0.000 0.436 111 F N 3.164 123.101 119.950 -0.022 0.000 2.567 111 F HA 0.388 4.915 4.527 -0.000 0.000 0.352 111 F C 1.628 177.393 175.800 -0.058 0.000 1.229 111 F CA -0.278 57.691 58.000 -0.052 0.000 1.228 111 F CB 0.682 39.645 39.000 -0.063 0.000 1.568 111 F HN 0.586 nan 8.300 nan 0.000 0.634 112 G N 1.521 110.338 108.800 0.028 0.000 2.572 112 G HA2 0.158 4.118 3.960 -0.000 0.000 0.216 112 G HA3 0.158 4.118 3.960 -0.000 0.000 0.216 112 G C 0.770 175.659 174.900 -0.018 0.000 1.133 112 G CA 0.317 45.417 45.100 -0.001 0.000 0.791 112 G HN 0.615 nan 8.290 nan 0.000 0.538 113 A N 0.181 122.980 122.820 -0.035 0.000 2.340 113 A HA 0.520 4.840 4.320 -0.000 0.000 0.268 113 A C 0.153 177.704 177.584 -0.054 0.000 1.100 113 A CA -0.485 51.507 52.037 -0.074 0.000 0.803 113 A CB 0.457 19.363 19.000 -0.156 0.000 1.043 113 A HN 0.290 nan 8.150 nan 0.000 0.488 114 E N 0.786 120.950 120.200 -0.061 0.000 2.406 114 E HA 0.346 4.696 4.350 -0.000 0.000 0.258 114 E C 1.156 177.716 176.600 -0.066 0.000 1.043 114 E CA 1.110 57.478 56.400 -0.053 0.000 0.929 114 E CB -0.100 29.570 29.700 -0.050 0.000 0.969 114 E HN 1.317 nan 8.360 nan 0.000 0.462 115 G N 3.688 112.451 108.800 -0.061 0.000 2.157 115 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 115 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 115 G C 0.732 175.577 174.900 -0.091 0.000 0.979 115 G CA 0.513 45.568 45.100 -0.074 0.000 0.650 115 G HN 0.637 nan 8.290 nan 0.000 0.529 116 Q N -0.089 119.666 119.800 -0.075 0.000 1.965 116 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 116 Q C 2.226 178.139 176.000 -0.144 0.000 0.981 116 Q CA 1.732 57.498 55.803 -0.060 0.000 0.834 116 Q CB -0.212 28.555 28.738 0.049 0.000 0.900 116 Q HN 0.670 nan 8.270 nan 0.000 0.426 117 E N -0.497 119.533 120.200 -0.285 0.000 2.209 117 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 117 E C 1.476 177.851 176.600 -0.375 0.000 0.993 117 E CA 1.519 57.519 56.400 -0.667 0.000 0.819 117 E CB 0.220 29.484 29.700 -0.726 0.000 0.745 117 E HN 0.363 nan 8.360 nan 0.000 0.477 118 E N -0.339 119.728 120.200 -0.222 0.000 2.102 118 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 118 E C 1.194 177.721 176.600 -0.122 0.000 0.971 118 E CA 1.170 57.481 56.400 -0.149 0.000 0.821 118 E CB 0.121 29.756 29.700 -0.108 0.000 0.777 118 E HN 0.276 nan 8.360 nan 0.000 0.460 119 N N -0.844 117.786 118.700 -0.118 0.000 2.294 119 N HA 0.122 4.862 4.740 -0.000 0.000 0.186 119 N C 0.251 175.694 175.510 -0.112 0.000 1.107 119 N CA -0.076 52.916 53.050 -0.097 0.000 0.884 119 N CB 0.836 39.274 38.487 -0.081 0.000 1.030 119 N HN -0.112 nan 8.380 nan 0.000 0.482 120 S N -0.238 115.388 115.700 -0.123 0.000 2.768 120 S HA 0.523 4.993 4.470 -0.000 0.000 0.300 120 S C -0.177 174.327 174.600 -0.160 0.000 1.122 120 S CA -0.635 57.487 58.200 -0.129 0.000 0.995 120 S CB 0.825 64.004 63.200 -0.035 0.000 1.195 120 S HN 0.224 nan 8.310 nan 0.000 0.547 121 T N -0.501 113.934 114.554 -0.197 0.000 2.930 121 T HA 0.800 5.150 4.350 -0.000 0.000 0.290 121 T C -0.605 174.019 174.700 -0.126 0.000 1.052 121 T CA -0.593 61.410 62.100 -0.162 0.000 1.017 121 T CB 1.309 70.069 68.868 -0.180 0.000 1.137 121 T HN 0.830 nan 8.240 nan 0.000 0.511 122 S N 0.229 115.872 115.700 -0.096 0.000 2.618 122 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 122 S C 0.086 174.656 174.600 -0.051 0.000 1.138 122 S CA -0.916 57.233 58.200 -0.085 0.000 0.844 122 S CB 1.128 64.327 63.200 -0.002 0.000 1.127 122 S HN 1.291 nan 8.310 nan 0.000 0.474 123 I N -2.188 118.360 120.570 -0.037 0.000 3.833 123 I HA 0.422 4.592 4.170 -0.000 0.000 0.328 123 I C 0.939 177.171 176.117 0.191 0.000 1.554 123 I CA -0.467 60.863 61.300 0.050 0.000 1.116 123 I CB -0.072 37.917 38.000 -0.018 0.000 1.182 123 I HN 0.569 nan 8.210 nan 0.000 0.459 124 C N 1.440 120.857 119.300 0.195 0.000 2.468 124 C HA 0.158 4.618 4.460 -0.000 0.000 0.277 124 C C 1.591 176.806 174.990 0.375 0.000 1.400 124 C CA 1.460 60.630 59.018 0.255 0.000 1.770 124 C CB -0.789 27.051 27.740 0.166 0.000 1.905 124 C HN 0.740 nan 8.230 nan 0.000 0.519 125 T N -3.271 111.473 114.554 0.317 0.000 2.924 125 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 125 T C 0.863 175.402 174.700 -0.268 0.000 1.045 125 T CA 0.072 62.282 62.100 0.183 0.000 1.015 125 T CB 1.633 70.586 68.868 0.143 0.000 1.103 125 T HN 0.086 nan 8.240 nan 0.000 0.496 126 A N 1.251 123.681 122.820 -0.651 0.000 1.908 126 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 126 A C 2.218 179.612 177.584 -0.316 0.000 1.181 126 A CA 1.667 53.272 52.037 -0.721 0.000 0.627 126 A CB -0.806 17.986 19.000 -0.346 0.000 0.818 126 A HN 0.945 nan 8.150 nan 0.000 0.445 127 E N -0.250 119.813 120.200 -0.229 0.000 2.150 127 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 127 E C 1.658 178.151 176.600 -0.180 0.000 0.985 127 E CA 1.336 57.602 56.400 -0.223 0.000 0.814 127 E CB -0.864 28.698 29.700 -0.231 0.000 0.752 127 E HN 0.751 nan 8.360 nan 0.000 0.466 128 H N 1.330 120.366 119.070 -0.057 0.000 2.357 128 H HA 0.148 4.704 4.556 -0.000 0.000 0.301 128 H C 2.184 177.492 175.328 -0.033 0.000 1.082 128 H CA 1.447 57.484 56.048 -0.020 0.000 1.342 128 H CB -0.304 29.485 29.762 0.045 0.000 1.389 128 H HN 0.328 nan 8.280 nan 0.000 0.511 129 A N 1.108 123.959 122.820 0.051 0.000 1.908 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 129 A C 2.685 180.287 177.584 0.029 0.000 1.181 129 A CA 1.176 53.229 52.037 0.026 0.000 0.627 129 A CB -0.933 18.051 19.000 -0.026 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.445 130 L N -0.992 120.219 121.223 -0.020 0.000 2.131 130 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 130 L C 2.597 179.475 176.870 0.014 0.000 1.092 130 L CA 1.631 56.464 54.840 -0.011 0.000 0.759 130 L CB -0.344 41.672 42.059 -0.072 0.000 0.903 130 L HN 0.462 nan 8.230 nan 0.000 0.435 131 E N -0.210 120.003 120.200 0.021 0.000 2.107 131 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 131 E C 2.039 178.682 176.600 0.072 0.000 0.982 131 E CA 1.585 58.008 56.400 0.040 0.000 0.809 131 E CB -0.063 29.666 29.700 0.048 0.000 0.756 131 E HN 0.257 nan 8.360 nan 0.000 0.459 132 T N 0.604 115.212 114.554 0.090 0.000 2.720 132 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 132 T C 1.722 176.523 174.700 0.170 0.000 1.037 132 T CA 1.453 63.639 62.100 0.143 0.000 1.144 132 T CB -0.284 68.647 68.868 0.105 0.000 0.864 132 T HN 0.278 nan 8.240 nan 0.000 0.444 133 Q N 0.851 120.726 119.800 0.125 0.000 2.077 133 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 133 Q C 2.166 178.216 176.000 0.083 0.000 0.989 133 Q CA 1.713 57.580 55.803 0.107 0.000 0.853 133 Q CB -0.083 28.711 28.738 0.093 0.000 0.907 133 Q HN 0.475 nan 8.270 nan 0.000 0.418 134 K N 0.226 120.669 120.400 0.071 0.000 2.097 134 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 134 K C 2.070 178.701 176.600 0.052 0.000 1.049 134 K CA 1.409 57.730 56.287 0.056 0.000 0.933 134 K CB -0.089 32.437 32.500 0.042 0.000 0.717 134 K HN 0.072 nan 8.250 nan 0.000 0.442 135 K N 1.143 121.595 120.400 0.087 0.000 2.155 135 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 135 K C 1.869 178.488 176.600 0.031 0.000 1.052 135 K CA 0.637 57.000 56.287 0.127 0.000 0.948 135 K CB 0.073 32.717 32.500 0.240 0.000 0.728 135 K HN 0.033 nan 8.250 nan 0.000 0.448 136 L N 0.945 122.109 121.223 -0.097 0.000 2.083 136 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 136 L C 2.438 178.897 176.870 -0.686 0.000 1.083 136 L CA 0.882 55.393 54.840 -0.547 0.000 0.752 136 L CB -0.370 41.424 42.059 -0.443 0.000 0.899 136 L HN 0.277 nan 8.230 nan 0.000 0.433 137 Q N -0.218 119.449 119.800 -0.223 0.000 2.152 137 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 137 Q C 2.012 177.972 176.000 -0.067 0.000 0.985 137 Q CA 1.717 57.508 55.803 -0.021 0.000 0.863 137 Q CB -0.304 28.479 28.738 0.074 0.000 0.904 137 Q HN 0.469 nan 8.270 nan 0.000 0.422 138 E N 0.826 120.968 120.200 -0.097 0.000 2.152 138 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 138 E C 1.813 178.349 176.600 -0.105 0.000 0.983 138 E CA 0.420 56.786 56.400 -0.056 0.000 0.818 138 E CB -0.303 29.394 29.700 -0.005 0.000 0.758 138 E HN 0.249 nan 8.360 nan 0.000 0.467 139 L N -0.198 120.865 121.223 -0.267 0.000 2.056 139 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 139 L C 1.961 178.711 176.870 -0.200 0.000 1.078 139 L CA 1.791 56.450 54.840 -0.302 0.000 0.749 139 L CB -0.720 40.987 42.059 -0.587 0.000 0.901 139 L HN 0.276 nan 8.230 nan 0.000 0.433 140 Y N -0.651 119.599 120.300 -0.084 0.000 2.224 140 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 140 Y C 2.496 178.376 175.900 -0.034 0.000 1.146 140 Y CA 0.616 58.681 58.100 -0.059 0.000 1.182 140 Y CB -0.618 37.813 38.460 -0.048 0.000 0.983 140 Y HN 0.353 nan 8.280 nan 0.000 0.524 141 A N 0.150 123.029 122.820 0.099 0.000 1.898 141 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 141 A C 0.865 178.467 177.584 0.030 0.000 1.183 141 A CA 0.958 53.031 52.037 0.060 0.000 0.622 141 A CB -0.225 18.802 19.000 0.045 0.000 0.824 141 A HN 0.323 nan 8.150 nan 0.000 0.444 142 N N 0.884 119.590 118.700 0.011 0.000 2.904 142 N HA 0.296 5.036 4.740 -0.000 0.000 0.257 142 N C -3.114 172.393 175.510 -0.005 0.000 1.363 142 N CA -1.102 51.951 53.050 0.004 0.000 0.856 142 N CB 0.902 39.393 38.487 0.006 0.000 1.166 142 N HN 0.126 nan 8.380 nan 0.000 0.499 143 P HA 0.161 nan 4.420 nan 0.000 0.265 143 P C 0.323 177.614 177.300 -0.015 0.000 1.193 143 P CA 0.223 63.312 63.100 -0.018 0.000 0.765 143 P CB 0.914 32.593 31.700 -0.034 0.000 0.823 144 G N 2.742 111.541 108.800 -0.001 0.000 2.606 144 G HA2 0.481 4.441 3.960 -0.000 0.000 0.300 144 G HA3 0.481 4.441 3.960 -0.000 0.000 0.300 144 G C -3.253 171.670 174.900 0.038 0.000 1.360 144 G CA -1.154 43.955 45.100 0.015 0.000 0.783 144 G HN 0.196 nan 8.290 nan 0.000 0.484 145 P HA 0.224 nan 4.420 nan 0.000 0.261 145 P C -0.295 177.072 177.300 0.111 0.000 1.183 145 P CA 0.121 63.261 63.100 0.068 0.000 0.761 145 P CB 1.064 32.801 31.700 0.061 0.000 0.785 146 V N 5.288 125.276 119.914 0.123 0.000 2.435 146 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 146 V C 0.336 176.518 176.094 0.147 0.000 1.030 146 V CA -0.544 61.869 62.300 0.188 0.000 0.881 146 V CB 2.091 34.034 31.823 0.200 0.000 0.983 146 V HN 0.250 nan 8.190 nan 0.000 0.445 147 V N 6.878 126.878 119.914 0.143 0.000 2.483 147 V HA 0.572 4.692 4.120 -0.000 0.000 0.297 147 V C -0.343 175.701 176.094 -0.082 0.000 1.027 147 V CA -0.350 62.004 62.300 0.090 0.000 0.855 147 V CB 1.693 33.623 31.823 0.178 0.000 0.995 147 V HN 0.680 nan 8.190 nan 0.000 0.424 148 I N 3.165 123.575 120.570 -0.267 0.000 2.785 148 I HA 0.969 5.139 4.170 -0.000 0.000 0.302 148 I C 0.655 176.078 176.117 -1.157 0.000 1.069 148 I CA -0.217 60.717 61.300 -0.610 0.000 1.045 148 I CB 2.404 40.359 38.000 -0.076 0.000 1.236 148 I HN 0.837 nan 8.210 nan 0.000 0.429 149 G N 2.900 110.793 108.800 -1.511 0.000 2.404 149 G HA2 0.584 4.544 3.960 -0.000 0.000 0.253 149 G HA3 0.584 4.544 3.960 -0.000 0.000 0.253 149 G C -2.163 172.383 174.900 -0.589 0.000 1.253 149 G CA 0.090 44.433 45.100 -1.263 0.000 0.917 149 G HN 0.898 nan 8.290 nan 0.000 0.480 150 A N -0.270 122.481 122.820 -0.115 0.000 2.422 150 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 150 A C 0.085 177.756 177.584 0.146 0.000 1.041 150 A CA -0.173 51.897 52.037 0.056 0.000 0.708 150 A CB 0.825 19.826 19.000 0.000 0.000 1.257 150 A HN 1.903 nan 8.150 nan 0.000 0.414 151 I N -0.381 120.227 120.570 0.063 0.000 3.322 151 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 151 I C -2.490 173.612 176.117 -0.024 0.000 1.101 151 I CA -2.364 58.925 61.300 -0.019 0.000 1.166 151 I CB 0.431 38.381 38.000 -0.083 0.000 1.475 151 I HN 0.253 nan 8.210 nan 0.000 0.665 152 P HA 0.159 nan 4.420 nan 0.000 0.268 152 P C 0.485 177.753 177.300 -0.052 0.000 1.205 152 P CA 0.888 63.978 63.100 -0.016 0.000 0.771 152 P CB 0.755 32.447 31.700 -0.015 0.000 0.858 153 G N 0.636 109.412 108.800 -0.040 0.000 2.176 153 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 153 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 153 G C 0.186 174.982 174.900 -0.174 0.000 0.979 153 G CA -0.128 44.927 45.100 -0.074 0.000 0.641 153 G HN 0.542 nan 8.290 nan 0.000 0.530 154 V N 1.841 121.603 119.914 -0.253 0.000 2.740 154 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 154 V C 1.088 176.836 176.094 -0.576 0.000 1.054 154 V CA 0.817 62.778 62.300 -0.566 0.000 1.106 154 V CB 1.405 32.775 31.823 -0.755 0.000 0.957 154 V HN 1.078 nan 8.190 nan 0.000 0.486 158 G N 2.237 111.244 108.800 0.345 0.000 2.513 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 158 G C -0.838 174.223 174.900 0.269 0.000 1.160 158 G CA 1.730 46.938 45.100 0.180 0.000 0.767 158 G HN 0.239 nan 8.290 nan 0.000 0.571 159 P HA -0.032 nan 4.420 nan 0.000 0.218 159 P C 2.099 179.556 177.300 0.262 0.000 1.148 159 P CA 1.827 65.044 63.100 0.195 0.000 0.822 159 P CB -0.148 31.627 31.700 0.124 0.000 0.784 160 A N -1.620 121.358 122.820 0.262 0.000 1.898 160 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 160 A C 2.028 179.878 177.584 0.444 0.000 1.181 160 A CA 1.349 53.551 52.037 0.275 0.000 0.620 160 A CB -1.788 17.309 19.000 0.161 0.000 0.819 160 A HN 0.124 nan 8.150 nan 0.000 0.442 161 Y N 0.207 120.774 120.300 0.444 0.000 2.163 161 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 161 Y C 2.530 178.633 175.900 0.339 0.000 1.136 161 Y CA 1.711 59.995 58.100 0.308 0.000 1.147 161 Y CB -0.342 38.261 38.460 0.239 0.000 0.987 161 Y HN 0.398 nan 8.280 nan 0.000 0.509 162 E N -0.552 119.946 120.200 0.496 0.000 2.038 162 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 162 E C 2.022 178.816 176.600 0.324 0.000 1.000 162 E CA 1.635 58.278 56.400 0.404 0.000 0.803 162 E CB -0.523 29.335 29.700 0.262 0.000 0.750 162 E HN 0.444 nan 8.360 nan 0.000 0.448 163 F N 1.286 121.339 119.950 0.172 0.000 2.126 163 F HA -0.244 4.283 4.527 0.000 0.000 0.299 163 F C 2.274 178.156 175.800 0.137 0.000 1.096 163 F CA 1.506 59.570 58.000 0.106 0.000 1.255 163 F CB -0.199 38.856 39.000 0.092 0.000 0.997 163 F HN -0.035 nan 8.300 nan 0.000 0.479 164 A N 0.316 123.312 122.820 0.293 0.000 1.883 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 164 A C 2.110 179.742 177.584 0.081 0.000 1.186 164 A CA 1.700 53.843 52.037 0.177 0.000 0.624 164 A CB -1.029 18.107 19.000 0.227 0.000 0.822 164 A HN 0.391 nan 8.150 nan 0.000 0.444 165 L N -0.981 120.327 121.223 0.142 0.000 2.109 165 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 165 L C 2.650 179.666 176.870 0.243 0.000 1.086 165 L CA 1.658 56.591 54.840 0.155 0.000 0.760 165 L CB -1.303 40.812 42.059 0.095 0.000 0.910 165 L HN 0.458 nan 8.230 nan 0.000 0.437 166 M N -1.153 118.551 119.600 0.173 0.000 2.159 166 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 166 M C 2.158 178.510 176.300 0.087 0.000 1.063 166 M CA 1.453 56.848 55.300 0.159 0.000 1.110 166 M CB -0.385 32.134 32.600 -0.135 0.000 1.374 166 M HN 0.173 nan 8.290 nan 0.000 0.411 167 L N -0.355 120.779 121.223 -0.148 0.000 2.056 167 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 167 L C 2.441 179.343 176.870 0.054 0.000 1.078 167 L CA 2.163 56.911 54.840 -0.152 0.000 0.749 167 L CB -0.908 40.952 42.059 -0.331 0.000 0.901 167 L HN 0.333 nan 8.230 nan 0.000 0.433 168 H N -1.930 117.155 119.070 0.026 0.000 2.319 168 H HA -0.305 4.251 4.556 -0.000 0.000 0.299 168 H C 2.132 177.530 175.328 0.117 0.000 1.092 168 H CA 2.429 58.512 56.048 0.058 0.000 1.302 168 H CB -0.536 29.247 29.762 0.035 0.000 1.373 168 H HN 0.502 nan 8.280 nan 0.000 0.497 169 Y N 0.950 121.269 120.300 0.031 0.000 2.165 169 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 169 Y C 2.556 178.467 175.900 0.017 0.000 1.155 169 Y CA 2.091 60.202 58.100 0.018 0.000 1.164 169 Y CB -0.271 38.295 38.460 0.177 0.000 0.978 169 Y HN 0.414 nan 8.280 nan 0.000 0.513 170 E N 0.320 120.627 120.200 0.179 0.000 2.110 170 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 170 E C 1.948 178.487 176.600 -0.102 0.000 0.988 170 E CA 1.812 58.267 56.400 0.091 0.000 0.804 170 E CB -0.539 29.299 29.700 0.230 0.000 0.745 170 E HN 0.619 nan 8.360 nan 0.000 0.458 171 L N 0.038 121.217 121.223 -0.074 0.000 2.141 171 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 171 L C 2.488 179.274 176.870 -0.139 0.000 1.094 171 L CA 1.142 55.937 54.840 -0.076 0.000 0.763 171 L CB -0.270 41.779 42.059 -0.016 0.000 0.908 171 L HN 0.056 nan 8.230 nan 0.000 0.437 172 K N 0.181 120.434 120.400 -0.245 0.000 2.103 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 172 K C 2.121 178.578 176.600 -0.238 0.000 1.052 172 K CA 0.987 57.125 56.287 -0.248 0.000 0.945 172 K CB 0.065 32.366 32.500 -0.331 0.000 0.722 172 K HN 0.185 nan 8.250 nan 0.000 0.443 173 K N 0.427 120.632 120.400 -0.324 0.000 2.103 173 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 173 K C 1.930 178.419 176.600 -0.185 0.000 1.048 173 K CA 1.334 57.446 56.287 -0.293 0.000 0.930 173 K CB 0.019 32.311 32.500 -0.345 0.000 0.716 173 K HN 0.058 nan 8.250 nan 0.000 0.444 174 R N -0.818 119.581 120.500 -0.169 0.000 2.276 174 R HA 0.041 4.381 4.340 -0.000 0.000 0.196 174 R C 0.863 177.125 176.300 -0.065 0.000 0.961 174 R CA 0.562 56.586 56.100 -0.128 0.000 1.024 174 R CB 0.484 30.681 30.300 -0.172 0.000 0.940 174 R HN 0.350 nan 8.270 nan 0.000 0.480 175 G N 1.986 110.752 108.800 -0.056 0.000 2.160 175 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 175 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 175 G C 0.513 175.485 174.900 0.120 0.000 1.022 175 G CA 0.552 45.653 45.100 0.001 0.000 0.741 175 G HN 0.515 nan 8.290 nan 0.000 0.508 176 I N -3.686 116.944 120.570 0.099 0.000 4.147 176 I HA 0.485 4.655 4.170 -0.000 0.000 0.329 176 I C 1.891 178.061 176.117 0.088 0.000 1.424 176 I CA 0.001 61.374 61.300 0.122 0.000 1.127 176 I CB 0.296 38.324 38.000 0.046 0.000 1.128 176 I HN 0.013 nan 8.210 nan 0.000 0.417 177 R N 2.671 123.235 120.500 0.106 0.000 2.105 177 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 177 R C 2.109 178.486 176.300 0.127 0.000 1.135 177 R CA 2.551 58.697 56.100 0.076 0.000 0.967 177 R CB -1.146 29.157 30.300 0.006 0.000 0.861 177 R HN 0.761 nan 8.270 nan 0.000 0.442 178 Y N -1.147 119.156 120.300 0.004 0.000 2.680 178 Y HA 0.111 4.661 4.550 0.000 0.000 0.303 178 Y C 0.956 176.867 175.900 0.018 0.000 1.166 178 Y CA 0.592 58.701 58.100 0.015 0.000 1.344 178 Y CB -0.000 38.465 38.460 0.009 0.000 1.002 178 Y HN -0.037 nan 8.280 nan 0.000 0.537 179 K N 0.232 120.392 120.400 -0.401 0.000 2.355 179 K HA 0.260 4.580 4.320 -0.000 0.000 0.198 179 K C -0.552 175.966 176.600 -0.137 0.000 1.039 179 K CA 0.052 56.119 56.287 -0.366 0.000 1.075 179 K CB 1.224 33.481 32.500 -0.405 0.000 0.870 179 K HN 0.074 nan 8.250 nan 0.000 0.540 180 V N 4.032 123.910 119.914 -0.060 0.000 2.275 180 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 180 V C -2.536 173.572 176.094 0.025 0.000 1.028 180 V CA -2.160 60.136 62.300 -0.006 0.000 0.810 180 V CB 0.768 32.599 31.823 0.013 0.000 1.043 180 V HN -0.012 nan 8.190 nan 0.000 0.453 181 P HA 0.294 nan 4.420 nan 0.000 0.268 181 P C -0.475 176.855 177.300 0.050 0.000 1.205 181 P CA 0.104 63.226 63.100 0.036 0.000 0.771 181 P CB 0.502 32.221 31.700 0.031 0.000 0.858 182 M N 1.839 121.465 119.600 0.043 0.000 2.259 182 M HA 0.353 4.833 4.480 -0.000 0.000 0.304 182 M C -0.778 175.540 176.300 0.030 0.000 1.019 182 M CA -0.087 55.238 55.300 0.041 0.000 0.922 182 M CB 2.304 34.918 32.600 0.024 0.000 1.600 182 M HN 0.181 nan 8.290 nan 0.000 0.433 183 T N 2.719 117.310 114.554 0.061 0.000 2.881 183 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 183 T C -1.570 173.208 174.700 0.130 0.000 1.000 183 T CA -0.438 61.716 62.100 0.089 0.000 0.978 183 T CB 1.334 70.251 68.868 0.083 0.000 0.997 183 T HN 0.427 nan 8.240 nan 0.000 0.443 184 F N 4.127 124.098 119.950 0.035 0.000 2.426 184 F HA 0.703 5.230 4.527 -0.000 0.000 0.348 184 F C -0.955 174.914 175.800 0.115 0.000 1.124 184 F CA -1.078 56.952 58.000 0.050 0.000 1.008 184 F CB 0.612 39.688 39.000 0.127 0.000 1.139 184 F HN 0.425 nan 8.300 nan 0.000 0.452 185 I N 5.562 125.919 120.570 -0.355 0.000 2.418 185 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 185 I C -0.439 175.551 176.117 -0.212 0.000 1.008 185 I CA -0.487 60.725 61.300 -0.146 0.000 1.104 185 I CB 2.053 40.043 38.000 -0.016 0.000 1.264 185 I HN 0.502 nan 8.210 nan 0.000 0.438 186 T N 2.172 116.691 114.554 -0.059 0.000 2.900 186 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 186 T C 0.884 175.611 174.700 0.044 0.000 1.044 186 T CA -0.441 61.669 62.100 0.016 0.000 0.995 186 T CB 1.626 70.562 68.868 0.114 0.000 1.072 186 T HN 0.660 nan 8.240 nan 0.000 0.473 187 S N 2.045 117.812 115.700 0.111 0.000 2.489 187 S HA 0.111 4.580 4.470 -0.000 0.000 0.228 187 S C 0.564 175.120 174.600 -0.074 0.000 0.995 187 S CA 0.021 58.254 58.200 0.055 0.000 0.934 187 S CB -0.434 62.832 63.200 0.111 0.000 0.771 187 S HN 0.804 nan 8.310 nan 0.000 0.522 188 E N 2.991 123.064 120.200 -0.211 0.000 2.481 188 E HA 0.013 4.363 4.350 -0.000 0.000 0.263 188 E C -1.551 174.814 176.600 -0.390 0.000 0.992 188 E CA -1.136 54.947 56.400 -0.528 0.000 0.938 188 E CB 0.362 29.669 29.700 -0.655 0.000 0.933 188 E HN 0.225 nan 8.360 nan 0.000 0.453 189 P HA -0.116 nan 4.420 nan 0.000 0.223 189 P C -0.675 176.591 177.300 -0.057 0.000 1.151 189 P CA 1.366 64.321 63.100 -0.242 0.000 0.787 189 P CB 0.003 31.570 31.700 -0.222 0.000 0.788 190 Y N -4.017 116.181 120.300 -0.170 0.000 2.638 190 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 190 Y C -0.735 175.003 175.900 -0.271 0.000 1.155 190 Y CA -2.308 55.692 58.100 -0.167 0.000 1.046 190 Y CB -0.205 38.168 38.460 -0.146 0.000 1.303 190 Y HN -0.418 nan 8.280 nan 0.000 0.460 191 L N 2.666 123.760 121.223 -0.214 0.000 2.490 191 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 191 L C 1.264 177.860 176.870 -0.457 0.000 1.201 191 L CA 1.510 56.109 54.840 -0.401 0.000 0.869 191 L CB 0.195 41.797 42.059 -0.762 0.000 1.123 191 L HN 1.141 nan 8.230 nan 0.000 0.484 192 G N 1.529 109.823 108.800 -0.843 0.000 2.198 192 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 192 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 192 G C 1.109 175.220 174.900 -1.316 0.000 1.042 192 G CA 0.589 44.793 45.100 -1.494 0.000 0.791 192 G HN 0.870 nan 8.290 nan 0.000 0.502 193 H N -0.439 117.920 119.070 -1.184 0.000 2.399 193 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 193 H C 2.025 176.978 175.328 -0.624 0.000 1.048 193 H CA 1.714 57.204 56.048 -0.930 0.000 1.370 193 H CB -0.017 29.039 29.762 -1.176 0.000 1.428 193 H HN 0.751 nan 8.280 nan 0.000 0.534 194 F N -0.690 119.054 119.950 -0.343 0.000 2.914 194 F HA -0.212 4.315 4.527 -0.000 0.000 0.304 194 F C 1.597 177.401 175.800 0.008 0.000 0.712 194 F CA 1.533 59.416 58.000 -0.195 0.000 1.211 194 F CB -1.975 36.878 39.000 -0.244 0.000 1.515 194 F HN 0.452 nan 8.300 nan 0.000 0.350 195 G N -0.892 108.011 108.800 0.171 0.000 2.153 195 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 195 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 195 G C 0.584 175.525 174.900 0.069 0.000 0.994 195 G CA 0.532 45.794 45.100 0.269 0.000 0.698 195 G HN 1.104 nan 8.290 nan 0.000 0.521 196 V N -0.706 119.094 119.914 -0.190 0.000 3.398 196 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 196 V C 1.822 177.701 176.094 -0.359 0.000 1.496 196 V CA 1.815 64.002 62.300 -0.190 0.000 1.044 196 V CB 0.137 31.914 31.823 -0.076 0.000 0.880 196 V HN 2.119 nan 8.190 nan 0.000 0.443 197 G N 0.471 108.738 108.800 -0.890 0.000 2.147 197 G HA2 0.092 4.052 3.960 -0.000 0.000 0.244 197 G HA3 0.092 4.052 3.960 -0.000 0.000 0.244 197 G C 1.093 175.794 174.900 -0.331 0.000 1.005 197 G CA 0.411 45.114 45.100 -0.662 0.000 0.713 197 G HN 2.056 nan 8.290 nan 0.000 0.515 198 G N -1.375 107.189 108.800 -0.393 0.000 2.733 198 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 198 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 198 G C -0.422 174.430 174.900 -0.080 0.000 1.373 198 G CA -0.241 44.749 45.100 -0.184 0.000 0.838 198 G HN 1.332 nan 8.290 nan 0.000 0.588 199 I N 2.764 123.330 120.570 -0.006 0.000 2.448 199 I HA 0.534 4.704 4.170 -0.000 0.000 0.281 199 I C 1.247 177.431 176.117 0.112 0.000 1.027 199 I CA 0.249 61.588 61.300 0.065 0.000 1.111 199 I CB 0.772 38.853 38.000 0.134 0.000 1.236 199 I HN 1.916 nan 8.210 nan 0.000 0.452 200 G N 4.963 113.802 108.800 0.064 0.000 2.614 200 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.303 200 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.303 200 G C 0.557 175.481 174.900 0.040 0.000 1.270 200 G CA 0.323 45.460 45.100 0.062 0.000 0.988 200 G HN 0.947 nan 8.290 nan 0.000 0.551 201 A N 0.279 123.130 122.820 0.050 0.000 3.105 201 A HA 0.606 4.926 4.320 -0.000 0.000 0.272 201 A C 1.962 179.564 177.584 0.031 0.000 1.466 201 A CA 1.382 53.427 52.037 0.014 0.000 1.101 201 A CB -0.701 18.305 19.000 0.009 0.000 1.065 201 A HN 1.981 nan 8.150 nan 0.000 0.643 202 S N -0.044 115.686 115.700 0.050 0.000 2.423 202 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 202 S C 1.810 176.328 174.600 -0.137 0.000 1.014 202 S CA 1.322 59.556 58.200 0.056 0.000 0.965 202 S CB -0.207 63.008 63.200 0.025 0.000 0.785 202 S HN 0.677 nan 8.310 nan 0.000 0.495 203 K N 1.478 121.780 120.400 -0.163 0.000 2.001 203 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 203 K C 2.594 179.067 176.600 -0.212 0.000 1.048 203 K CA 1.081 57.237 56.287 -0.219 0.000 0.932 203 K CB -0.239 32.114 32.500 -0.245 0.000 0.715 203 K HN 0.340 nan 8.250 nan 0.000 0.437 204 R N 0.707 121.123 120.500 -0.139 0.000 2.091 204 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 204 R C 2.459 178.712 176.300 -0.079 0.000 1.136 204 R CA 1.445 57.489 56.100 -0.094 0.000 0.959 204 R CB -0.295 29.972 30.300 -0.055 0.000 0.856 204 R HN 0.279 nan 8.270 nan 0.000 0.437 205 L N 0.036 121.226 121.223 -0.054 0.000 1.976 205 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 205 L C 2.143 178.953 176.870 -0.100 0.000 1.071 205 L CA 1.416 56.244 54.840 -0.020 0.000 0.746 205 L CB -0.221 41.884 42.059 0.077 0.000 0.890 205 L HN 0.039 nan 8.230 nan 0.000 0.432 206 V N -0.239 119.548 119.914 -0.212 0.000 2.343 206 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 206 V C 2.387 178.160 176.094 -0.535 0.000 1.051 206 V CA 2.052 64.082 62.300 -0.451 0.000 1.036 206 V CB -0.716 30.692 31.823 -0.691 0.000 0.654 206 V HN 0.487 nan 8.190 nan 0.000 0.451 207 E N 0.087 120.030 120.200 -0.428 0.000 2.058 207 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 207 E C 2.022 178.601 176.600 -0.036 0.000 0.997 207 E CA 1.671 57.904 56.400 -0.278 0.000 0.801 207 E CB -0.233 29.357 29.700 -0.184 0.000 0.746 207 E HN 0.587 nan 8.360 nan 0.000 0.450 208 D N 0.515 120.892 120.400 -0.039 0.000 2.117 208 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 208 D C 1.916 178.237 176.300 0.034 0.000 0.987 208 D CA 0.590 54.601 54.000 0.019 0.000 0.829 208 D CB -0.235 40.569 40.800 0.007 0.000 0.961 208 D HN 0.034 nan 8.370 nan 0.000 0.460 209 L N -0.240 120.979 121.223 -0.008 0.000 2.046 209 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 209 L C 1.992 178.932 176.870 0.117 0.000 1.077 209 L CA 1.399 56.238 54.840 -0.002 0.000 0.747 209 L CB -0.450 41.545 42.059 -0.107 0.000 0.896 209 L HN -0.096 nan 8.230 nan 0.000 0.432 210 F N 0.037 119.919 119.950 -0.113 0.000 2.134 210 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 210 F C 2.559 178.379 175.800 0.032 0.000 1.097 210 F CA 0.892 58.863 58.000 -0.048 0.000 1.264 210 F CB -1.494 37.509 39.000 0.005 0.000 1.001 210 F HN 0.213 nan 8.300 nan 0.000 0.479 211 A N -0.271 122.707 122.820 0.265 0.000 1.902 211 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 211 A C 2.150 179.790 177.584 0.093 0.000 1.181 211 A CA 1.716 53.858 52.037 0.175 0.000 0.623 211 A CB -0.787 18.313 19.000 0.167 0.000 0.818 211 A HN 0.421 nan 8.150 nan 0.000 0.443 212 E N -0.675 119.567 120.200 0.071 0.000 2.150 212 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 212 E C 1.601 178.210 176.600 0.015 0.000 0.985 212 E CA 0.890 57.316 56.400 0.044 0.000 0.814 212 E CB -0.063 29.660 29.700 0.039 0.000 0.752 212 E HN 0.492 nan 8.360 nan 0.000 0.466 213 R N 0.524 120.991 120.500 -0.056 0.000 2.466 213 R HA 0.109 4.449 4.340 -0.000 0.000 0.279 213 R C -0.085 176.087 176.300 -0.214 0.000 0.976 213 R CA -0.134 55.829 56.100 -0.228 0.000 1.081 213 R CB 0.065 30.035 30.300 -0.550 0.000 1.215 213 R HN 0.038 nan 8.270 nan 0.000 0.546 214 N N 1.295 119.963 118.700 -0.054 0.000 2.738 214 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 214 N C -1.268 174.208 175.510 -0.056 0.000 1.047 214 N CA 0.518 53.564 53.050 -0.007 0.000 0.707 214 N CB -0.902 37.614 38.487 0.049 0.000 0.937 214 N HN 0.297 nan 8.380 nan 0.000 0.545 215 I N 0.574 121.067 120.570 -0.129 0.000 2.330 215 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 215 I C 0.292 176.390 176.117 -0.031 0.000 1.025 215 I CA -0.838 60.316 61.300 -0.244 0.000 1.197 215 I CB 0.871 38.404 38.000 -0.777 0.000 1.358 215 I HN 0.096 nan 8.210 nan 0.000 0.467 216 D N 7.007 127.423 120.400 0.025 0.000 2.368 216 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 216 D C -0.722 175.720 176.300 0.237 0.000 1.169 216 D CA 0.507 54.544 54.000 0.061 0.000 0.906 216 D CB 1.011 41.808 40.800 -0.005 0.000 1.187 216 D HN 0.479 nan 8.370 nan 0.000 0.435 217 W N -0.002 121.381 121.300 0.138 0.000 3.167 217 W HA 0.613 5.273 4.660 -0.000 0.000 0.324 217 W C -1.789 174.792 176.519 0.104 0.000 1.230 217 W CA -1.015 56.456 57.345 0.210 0.000 1.184 217 W CB 0.318 30.018 29.460 0.401 0.000 1.414 217 W HN 0.104 nan 8.180 nan 0.000 0.551 218 I N 2.653 123.423 120.570 0.332 0.000 2.468 218 I HA 0.557 4.727 4.170 -0.000 0.000 0.284 218 I C 0.006 176.234 176.117 0.185 0.000 1.038 218 I CA -0.610 60.754 61.300 0.106 0.000 1.083 218 I CB 1.526 39.401 38.000 -0.209 0.000 1.223 218 I HN 0.572 nan 8.210 nan 0.000 0.443 219 A N 4.065 127.057 122.820 0.286 0.000 2.313 219 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 219 A C 0.543 178.177 177.584 0.083 0.000 1.133 219 A CA -0.425 51.727 52.037 0.192 0.000 0.847 219 A CB 0.898 20.043 19.000 0.242 0.000 1.308 219 A HN 0.777 nan 8.150 nan 0.000 0.475 220 N N -1.943 116.771 118.700 0.022 0.000 2.780 220 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 220 N C -0.486 175.035 175.510 0.018 0.000 1.102 220 N CA 1.190 54.244 53.050 0.006 0.000 0.697 220 N CB -1.654 36.855 38.487 0.037 0.000 1.028 220 N HN 1.597 nan 8.380 nan 0.000 0.554 221 V N -3.824 116.091 119.914 0.001 0.000 3.102 221 V HA 1.001 5.121 4.120 -0.000 0.000 0.312 221 V C -0.005 176.114 176.094 0.041 0.000 1.135 221 V CA -0.652 61.666 62.300 0.030 0.000 1.022 221 V CB 2.174 33.965 31.823 -0.053 0.000 1.056 221 V HN 0.309 nan 8.190 nan 0.000 0.436 222 A N 1.868 124.745 122.820 0.094 0.000 2.277 222 A HA 0.738 5.058 4.320 -0.000 0.000 0.318 222 A C -0.353 177.284 177.584 0.087 0.000 1.339 222 A CA -0.596 51.481 52.037 0.065 0.000 0.875 222 A CB 0.772 19.800 19.000 0.048 0.000 1.158 222 A HN 1.210 nan 8.150 nan 0.000 0.514 223 V N 4.430 124.361 119.914 0.028 0.000 2.485 223 V HA 0.035 4.155 4.120 -0.000 0.000 0.287 223 V C 0.943 176.998 176.094 -0.065 0.000 1.022 223 V CA 0.484 62.766 62.300 -0.030 0.000 1.067 223 V CB 0.687 32.378 31.823 -0.220 0.000 0.967 223 V HN 0.928 nan 8.190 nan 0.000 0.479 224 K N 3.421 123.795 120.400 -0.044 0.000 2.313 224 K HA 0.433 4.753 4.320 -0.000 0.000 0.197 224 K C 0.419 176.969 176.600 -0.083 0.000 1.061 224 K CA 0.823 57.078 56.287 -0.054 0.000 0.980 224 K CB 0.957 33.436 32.500 -0.034 0.000 0.888 224 K HN 0.719 nan 8.250 nan 0.000 0.502 225 A N 1.249 124.006 122.820 -0.105 0.000 2.547 225 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 225 A C -1.292 176.204 177.584 -0.147 0.000 1.056 225 A CA -0.682 51.288 52.037 -0.112 0.000 0.688 225 A CB 1.291 20.244 19.000 -0.078 0.000 1.282 225 A HN 0.013 nan 8.150 nan 0.000 0.400 226 I N 2.306 122.784 120.570 -0.153 0.000 2.382 226 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 226 I C 0.109 176.169 176.117 -0.093 0.000 1.007 226 I CA -0.042 61.169 61.300 -0.148 0.000 1.142 226 I CB 0.870 38.758 38.000 -0.187 0.000 1.289 226 I HN 0.784 nan 8.210 nan 0.000 0.453 227 E N 7.030 127.189 120.200 -0.068 0.000 2.284 227 E HA 0.379 4.729 4.350 -0.000 0.000 0.255 227 E C -1.725 174.851 176.600 -0.040 0.000 1.052 227 E CA -1.597 54.773 56.400 -0.050 0.000 0.904 227 E CB 1.030 30.706 29.700 -0.040 0.000 1.217 227 E HN 0.272 nan 8.360 nan 0.000 0.438 228 P HA -0.103 nan 4.420 nan 0.000 0.230 228 P C 0.104 177.399 177.300 -0.008 0.000 1.158 228 P CA 1.151 64.237 63.100 -0.022 0.000 0.769 228 P CB 0.179 31.867 31.700 -0.019 0.000 0.807 229 D N -1.806 118.591 120.400 -0.006 0.000 2.525 229 D HA 0.057 4.697 4.640 -0.000 0.000 0.231 229 D C 0.313 176.620 176.300 0.013 0.000 1.216 229 D CA 0.085 54.089 54.000 0.006 0.000 0.813 229 D CB 0.352 41.154 40.800 0.003 0.000 1.108 229 D HN 0.230 nan 8.370 nan 0.000 0.524 230 K N -0.648 119.756 120.400 0.006 0.000 2.575 230 K HA 0.561 4.881 4.320 -0.000 0.000 0.279 230 K C -1.787 174.817 176.600 0.007 0.000 0.969 230 K CA -0.935 55.361 56.287 0.015 0.000 0.868 230 K CB 2.030 34.534 32.500 0.006 0.000 1.457 230 K HN -0.175 nan 8.250 nan 0.000 0.426 231 V N 2.482 122.417 119.914 0.034 0.000 2.513 231 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 231 V C -0.459 175.661 176.094 0.043 0.000 1.035 231 V CA -0.753 61.558 62.300 0.019 0.000 0.889 231 V CB 1.322 33.187 31.823 0.070 0.000 0.988 231 V HN 0.623 nan 8.190 nan 0.000 0.440 232 I N 5.805 126.373 120.570 -0.004 0.000 2.406 232 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 232 I C -0.749 175.392 176.117 0.040 0.000 0.999 232 I CA -0.615 60.672 61.300 -0.022 0.000 1.124 232 I CB 1.332 39.293 38.000 -0.065 0.000 1.289 232 I HN 0.758 nan 8.210 nan 0.000 0.441 233 Y N 3.080 123.380 120.300 0.001 0.000 2.602 233 Y HA 0.752 5.302 4.550 -0.000 0.000 0.342 233 Y C -0.930 175.002 175.900 0.053 0.000 1.029 233 Y CA -1.172 56.937 58.100 0.015 0.000 1.080 233 Y CB 1.309 39.789 38.460 0.034 0.000 1.284 233 Y HN 0.504 nan 8.280 nan 0.000 0.485 234 E N 1.641 121.982 120.200 0.236 0.000 2.222 234 E HA 0.268 4.618 4.350 -0.000 0.000 0.267 234 E C -1.491 175.274 176.600 0.274 0.000 0.884 234 E CA -0.951 55.538 56.400 0.148 0.000 0.764 234 E CB 1.467 31.200 29.700 0.055 0.000 1.169 234 E HN 0.830 nan 8.360 nan 0.000 0.413 235 D N 2.716 123.275 120.400 0.264 0.000 2.466 235 D HA 0.082 4.722 4.640 -0.000 0.000 0.262 235 D C 1.256 177.633 176.300 0.129 0.000 1.177 235 D CA -0.431 53.711 54.000 0.237 0.000 1.035 235 D CB 0.579 41.553 40.800 0.290 0.000 1.105 235 D HN 0.432 nan 8.370 nan 0.000 0.551 236 L N -0.647 120.637 121.223 0.101 0.000 2.141 236 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 236 L C 1.509 178.411 176.870 0.053 0.000 1.094 236 L CA 1.200 56.079 54.840 0.064 0.000 0.763 236 L CB -0.791 41.300 42.059 0.053 0.000 0.908 236 L HN 0.403 nan 8.230 nan 0.000 0.437 237 N N -0.296 118.442 118.700 0.063 0.000 2.521 237 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 237 N C 1.273 176.799 175.510 0.028 0.000 1.146 237 N CA 0.652 53.729 53.050 0.044 0.000 0.893 237 N CB 0.337 38.855 38.487 0.051 0.000 0.975 237 N HN 0.431 nan 8.380 nan 0.000 0.451 238 G N -0.004 108.812 108.800 0.028 0.000 2.217 238 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 238 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 238 G C -0.140 174.741 174.900 -0.033 0.000 0.990 238 G CA -0.459 44.641 45.100 0.001 0.000 0.627 238 G HN 0.265 nan 8.290 nan 0.000 0.522 239 N N 1.450 120.127 118.700 -0.038 0.000 2.492 239 N HA 0.410 5.150 4.740 -0.000 0.000 0.260 239 N C -0.010 175.320 175.510 -0.301 0.000 1.215 239 N CA 0.832 53.785 53.050 -0.162 0.000 0.923 239 N CB 0.842 39.245 38.487 -0.141 0.000 1.092 239 N HN 0.260 nan 8.380 nan 0.000 0.448 240 T N 1.958 116.247 114.554 -0.441 0.000 2.794 240 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 240 T C -0.435 173.838 174.700 -0.710 0.000 0.987 240 T CA -0.452 61.386 62.100 -0.437 0.000 0.993 240 T CB 0.531 69.250 68.868 -0.249 0.000 0.939 240 T HN 0.424 nan 8.240 nan 0.000 0.449 241 H N 0.495 119.254 119.070 -0.518 0.000 2.771 241 H HA 0.672 5.228 4.556 -0.000 0.000 0.367 241 H C -0.339 174.676 175.328 -0.522 0.000 1.172 241 H CA -0.900 54.789 56.048 -0.597 0.000 1.186 241 H CB 1.568 30.798 29.762 -0.886 0.000 1.790 241 H HN 0.511 nan 8.280 nan 0.000 0.556 242 E N 0.488 120.607 120.200 -0.135 0.000 2.317 242 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 242 E C -1.460 175.180 176.600 0.066 0.000 0.885 242 E CA -0.988 55.389 56.400 -0.039 0.000 0.760 242 E CB 3.458 33.139 29.700 -0.032 0.000 1.227 242 E HN 0.163 nan 8.360 nan 0.000 0.434 243 V N 3.538 123.517 119.914 0.109 0.000 2.686 243 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 243 V C -2.558 173.586 176.094 0.084 0.000 1.065 243 V CA -2.334 60.038 62.300 0.119 0.000 0.894 243 V CB 2.176 34.107 31.823 0.179 0.000 1.004 243 V HN 0.526 nan 8.190 nan 0.000 0.424 244 P HA 0.412 nan 4.420 nan 0.000 0.269 244 P C -1.040 176.299 177.300 0.065 0.000 1.209 244 P CA -0.113 63.017 63.100 0.051 0.000 0.776 244 P CB 1.245 32.969 31.700 0.040 0.000 0.876 245 A N 2.327 125.183 122.820 0.059 0.000 2.497 245 A HA 0.280 4.600 4.320 -0.000 0.000 0.280 245 A C 0.777 178.402 177.584 0.069 0.000 1.065 245 A CA -0.554 51.528 52.037 0.074 0.000 0.781 245 A CB 1.150 20.198 19.000 0.081 0.000 1.289 245 A HN 0.416 nan 8.150 nan 0.000 0.415 246 K N 1.307 121.762 120.400 0.093 0.000 2.098 246 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 246 K C -0.429 176.269 176.600 0.164 0.000 1.051 246 K CA 1.229 57.577 56.287 0.102 0.000 0.957 246 K CB 0.052 32.608 32.500 0.093 0.000 0.738 246 K HN 0.653 nan 8.250 nan 0.000 0.447 247 F N 0.730 120.694 119.950 0.022 0.000 2.556 247 F HA 0.296 4.823 4.527 0.000 0.000 0.314 247 F C -0.700 175.136 175.800 0.060 0.000 1.106 247 F CA -0.614 57.402 58.000 0.026 0.000 0.911 247 F CB 1.835 40.837 39.000 0.004 0.000 1.190 247 F HN -0.070 nan 8.300 nan 0.000 0.448 248 T N 4.751 118.870 114.554 -0.725 0.000 2.903 248 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 248 T C -1.387 172.922 174.700 -0.652 0.000 1.093 248 T CA -0.846 60.996 62.100 -0.430 0.000 1.002 248 T CB 1.828 70.709 68.868 0.022 0.000 1.127 248 T HN 0.705 nan 8.240 nan 0.000 0.488 249 M N 3.201 122.580 119.600 -0.367 0.000 2.124 249 M HA 0.551 5.031 4.480 -0.000 0.000 0.280 249 M C -2.444 173.609 176.300 -0.411 0.000 0.954 249 M CA -0.943 54.139 55.300 -0.363 0.000 0.958 249 M CB 0.951 33.294 32.600 -0.428 0.000 1.611 249 M HN 0.832 nan 8.290 nan 0.000 0.449 250 F N 4.011 123.841 119.950 -0.201 0.000 2.520 250 F HA 0.564 5.091 4.527 -0.000 0.000 0.322 250 F C 0.300 176.002 175.800 -0.163 0.000 1.103 250 F CA -0.669 57.229 58.000 -0.170 0.000 0.926 250 F CB 1.898 40.815 39.000 -0.139 0.000 1.154 250 F HN 0.384 nan 8.300 nan 0.000 0.453 251 M N 5.318 124.888 119.600 -0.050 0.000 2.200 251 M HA 0.233 4.713 4.480 -0.000 0.000 0.355 251 M C -2.354 173.842 176.300 -0.173 0.000 1.283 251 M CA -1.712 53.504 55.300 -0.139 0.000 1.124 251 M CB 0.378 32.840 32.600 -0.230 0.000 1.625 251 M HN 0.202 nan 8.290 nan 0.000 0.463 252 P HA 0.187 nan 4.420 nan 0.000 0.276 252 P C -0.465 176.596 177.300 -0.398 0.000 1.252 252 P CA -0.410 62.458 63.100 -0.387 0.000 0.802 252 P CB 0.549 31.812 31.700 -0.729 0.000 1.035 253 S N 0.294 115.797 115.700 -0.329 0.000 2.645 253 S HA 0.552 5.022 4.470 -0.000 0.000 0.266 253 S C -0.382 174.148 174.600 -0.116 0.000 1.258 253 S CA -0.374 57.617 58.200 -0.348 0.000 0.990 253 S CB -0.038 63.035 63.200 -0.212 0.000 0.967 253 S HN 0.194 nan 8.310 nan 0.000 0.556 254 F N 0.412 120.283 119.950 -0.131 0.000 2.492 254 F HA 0.657 5.184 4.527 -0.000 0.000 0.327 254 F C 0.565 176.325 175.800 -0.066 0.000 1.079 254 F CA -1.180 56.759 58.000 -0.102 0.000 0.967 254 F CB 1.595 40.547 39.000 -0.080 0.000 1.169 254 F HN 0.743 nan 8.300 nan 0.000 0.472 255 Q N -0.125 119.763 119.800 0.147 0.000 2.544 255 Q HA 0.693 5.033 4.340 -0.000 0.000 0.291 255 Q C -0.336 175.688 176.000 0.041 0.000 1.068 255 Q CA -0.981 54.865 55.803 0.071 0.000 0.785 255 Q CB 2.808 31.572 28.738 0.043 0.000 1.481 255 Q HN 0.898 nan 8.270 nan 0.000 0.430 256 G N 1.434 110.251 108.800 0.030 0.000 2.537 256 G HA2 0.482 4.442 3.960 -0.000 0.000 0.273 256 G HA3 0.482 4.442 3.960 -0.000 0.000 0.273 256 G C -2.464 172.441 174.900 0.008 0.000 1.189 256 G CA -0.791 44.318 45.100 0.014 0.000 0.881 256 G HN 0.462 nan 8.290 nan 0.000 0.535 257 P HA 0.265 nan 4.420 nan 0.000 0.278 257 P C 0.234 177.537 177.300 0.005 0.000 1.266 257 P CA -0.453 62.648 63.100 0.001 0.000 0.807 257 P CB 1.796 33.493 31.700 -0.006 0.000 1.094 258 E N 0.228 120.432 120.200 0.006 0.000 2.204 258 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 258 E C 1.711 178.312 176.600 0.002 0.000 0.989 258 E CA 0.647 57.050 56.400 0.006 0.000 0.824 258 E CB -0.795 28.909 29.700 0.007 0.000 0.756 258 E HN 0.190 nan 8.360 nan 0.000 0.477 259 V N 0.616 120.529 119.914 -0.000 0.000 2.407 259 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 259 V C 2.178 178.268 176.094 -0.005 0.000 1.055 259 V CA 1.359 63.657 62.300 -0.004 0.000 1.049 259 V CB -0.121 31.698 31.823 -0.006 0.000 0.662 259 V HN 0.043 nan 8.190 nan 0.000 0.455 260 V N 0.475 120.388 119.914 -0.003 0.000 2.323 260 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 260 V C 2.868 178.963 176.094 0.001 0.000 1.041 260 V CA 1.851 64.150 62.300 -0.002 0.000 1.025 260 V CB -1.276 30.549 31.823 0.004 0.000 0.656 260 V HN 0.639 nan 8.190 nan 0.000 0.451 261 A N 1.075 123.897 122.820 0.004 0.000 1.927 261 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 261 A C 2.528 180.114 177.584 0.004 0.000 1.185 261 A CA 2.751 54.792 52.037 0.007 0.000 0.639 261 A CB -0.962 18.043 19.000 0.008 0.000 0.820 261 A HN 0.738 nan 8.150 nan 0.000 0.451 262 S N -0.325 115.375 115.700 -0.001 0.000 2.442 262 S HA 0.137 4.607 4.470 -0.000 0.000 0.236 262 S C 1.765 176.359 174.600 -0.011 0.000 1.007 262 S CA 1.164 59.362 58.200 -0.004 0.000 0.965 262 S CB -0.494 62.703 63.200 -0.005 0.000 0.773 262 S HN 1.024 nan 8.310 nan 0.000 0.504 263 A N 1.043 123.853 122.820 -0.017 0.000 2.208 263 A HA 0.568 4.888 4.320 -0.000 0.000 0.209 263 A C 1.336 178.914 177.584 -0.011 0.000 1.161 263 A CA 0.481 52.495 52.037 -0.039 0.000 0.782 263 A CB -1.090 17.871 19.000 -0.064 0.000 0.816 263 A HN 1.629 nan 8.150 nan 0.000 0.477 264 G N -0.816 107.992 108.800 0.013 0.000 2.661 264 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 264 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 264 G C -0.216 174.710 174.900 0.044 0.000 1.298 264 G CA -0.060 45.060 45.100 0.034 0.000 0.855 264 G HN 0.066 nan 8.290 nan 0.000 0.560 265 D N 0.036 120.462 120.400 0.044 0.000 2.310 265 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 265 D C 2.300 178.627 176.300 0.046 0.000 0.965 265 D CA 0.967 54.989 54.000 0.037 0.000 0.879 265 D CB 0.120 40.936 40.800 0.026 0.000 0.921 265 D HN 0.336 nan 8.370 nan 0.000 0.510 266 K N 0.061 120.507 120.400 0.077 0.000 2.305 266 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 266 K C 1.860 178.527 176.600 0.111 0.000 1.047 266 K CA 0.206 56.547 56.287 0.090 0.000 0.976 266 K CB 0.263 32.836 32.500 0.123 0.000 0.765 266 K HN 0.137 nan 8.250 nan 0.000 0.474 267 V N 0.405 120.384 119.914 0.109 0.000 2.788 267 V HA 0.176 4.296 4.120 -0.000 0.000 0.241 267 V C 0.820 176.937 176.094 0.038 0.000 1.083 267 V CA 0.531 62.877 62.300 0.076 0.000 1.103 267 V CB 0.070 31.922 31.823 0.047 0.000 0.800 267 V HN 0.088 nan 8.190 nan 0.000 0.476 268 A N 1.407 124.246 122.820 0.032 0.000 2.260 268 A HA 0.403 4.723 4.320 -0.000 0.000 0.314 268 A C 0.121 177.717 177.584 0.019 0.000 1.257 268 A CA -0.353 51.697 52.037 0.021 0.000 0.871 268 A CB -0.006 19.005 19.000 0.017 0.000 1.166 268 A HN 0.309 nan 8.150 nan 0.000 0.522 269 N N 3.406 122.115 118.700 0.015 0.000 2.374 269 N HA 0.009 4.749 4.740 -0.000 0.000 0.269 269 N C -1.684 173.833 175.510 0.013 0.000 1.310 269 N CA -0.984 52.073 53.050 0.012 0.000 0.877 269 N CB 1.033 39.526 38.487 0.010 0.000 1.096 269 N HN 0.257 nan 8.380 nan 0.000 0.484 270 P HA -0.094 nan 4.420 nan 0.000 0.218 270 P C 0.668 177.974 177.300 0.010 0.000 1.148 270 P CA 1.145 64.252 63.100 0.011 0.000 0.822 270 P CB 0.200 31.905 31.700 0.009 0.000 0.784 271 A N -0.018 122.808 122.820 0.010 0.000 2.016 271 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 271 A C 1.572 179.164 177.584 0.013 0.000 1.162 271 A CA 1.792 53.835 52.037 0.010 0.000 0.662 271 A CB -0.825 18.180 19.000 0.009 0.000 0.812 271 A HN 0.371 nan 8.150 nan 0.000 0.450 272 N N -3.966 114.743 118.700 0.016 0.000 1.952 272 N HA 0.074 4.814 4.740 -0.000 0.000 0.228 272 N C 0.210 175.734 175.510 0.024 0.000 1.398 272 N CA 0.458 53.521 53.050 0.022 0.000 0.817 272 N CB 0.038 38.541 38.487 0.027 0.000 1.101 272 N HN 0.276 nan 8.380 nan 0.000 0.498 273 K N -0.499 119.913 120.400 0.020 0.000 3.512 273 K HA -0.149 4.171 4.320 -0.000 0.000 0.309 273 K C -0.549 176.063 176.600 0.020 0.000 1.350 273 K CA 0.878 57.176 56.287 0.019 0.000 0.960 273 K CB -1.591 30.919 32.500 0.017 0.000 1.290 273 K HN 0.358 nan 8.250 nan 0.000 0.454 274 M N 1.016 120.631 119.600 0.025 0.000 2.247 274 M HA 0.151 4.631 4.480 -0.000 0.000 0.326 274 M C 0.714 177.029 176.300 0.024 0.000 1.134 274 M CA -0.422 54.895 55.300 0.029 0.000 1.136 274 M CB 0.884 33.508 32.600 0.041 0.000 1.454 274 M HN -0.174 nan 8.290 nan 0.000 0.467 275 V N 3.296 123.227 119.914 0.029 0.000 2.479 275 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 275 V C 0.353 176.451 176.094 0.007 0.000 1.031 275 V CA -0.001 62.314 62.300 0.026 0.000 1.038 275 V CB -0.538 31.312 31.823 0.044 0.000 0.981 275 V HN 0.573 nan 8.190 nan 0.000 0.478 276 I N 6.525 127.094 120.570 -0.001 0.000 2.517 276 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 276 I C 0.094 176.181 176.117 -0.051 0.000 1.106 276 I CA 0.402 61.687 61.300 -0.025 0.000 1.402 276 I CB 0.634 38.627 38.000 -0.011 0.000 1.399 276 I HN 0.593 nan 8.210 nan 0.000 0.535 277 V N 2.903 122.752 119.914 -0.109 0.000 3.049 277 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 277 V C -0.582 175.380 176.094 -0.220 0.000 1.148 277 V CA -1.024 61.174 62.300 -0.169 0.000 0.990 277 V CB 1.806 33.476 31.823 -0.254 0.000 1.039 277 V HN 0.787 nan 8.190 nan 0.000 0.430 278 N N 2.434 121.027 118.700 -0.179 0.000 2.514 278 N HA 0.416 5.156 4.740 -0.000 0.000 0.299 278 N C 0.774 176.177 175.510 -0.178 0.000 1.292 278 N CA -0.472 52.492 53.050 -0.143 0.000 0.963 278 N CB 0.216 38.664 38.487 -0.065 0.000 1.124 278 N HN 0.634 nan 8.380 nan 0.000 0.580 279 R N -1.208 119.256 120.500 -0.060 0.000 2.159 279 R HA -0.017 4.323 4.340 -0.000 0.000 0.237 279 R C 0.574 176.985 176.300 0.185 0.000 1.131 279 R CA 1.450 57.569 56.100 0.032 0.000 0.982 279 R CB -0.642 29.692 30.300 0.055 0.000 0.868 279 R HN 0.544 nan 8.270 nan 0.000 0.453 280 c N -0.146 118.563 118.600 0.182 0.000 2.614 280 c HA 0.260 4.830 4.570 -0.000 0.000 0.299 280 c C -0.177 174.187 174.090 0.456 0.000 1.293 280 c CA -0.806 55.709 56.329 0.309 0.000 1.713 280 c CB -1.522 41.131 42.510 0.239 0.000 1.890 280 c HN 0.504 nan 8.230 nan 0.000 0.602 281 F N 1.032 121.075 119.950 0.156 0.000 3.090 281 F HA -0.209 4.318 4.527 -0.000 0.000 0.282 281 F C 0.616 176.540 175.800 0.206 0.000 0.923 281 F CA 1.194 59.295 58.000 0.168 0.000 0.977 281 F CB -1.484 37.618 39.000 0.169 0.000 0.954 281 F HN 0.500 nan 8.300 nan 0.000 0.695 282 Q N 0.406 120.275 119.800 0.115 0.000 2.342 282 Q HA 0.392 4.732 4.340 -0.000 0.000 0.267 282 Q C -0.096 175.801 176.000 -0.170 0.000 1.038 282 Q CA -1.069 54.619 55.803 -0.191 0.000 0.832 282 Q CB 1.535 30.148 28.738 -0.208 0.000 1.323 282 Q HN 0.271 nan 8.270 nan 0.000 0.448 283 N N 3.783 122.357 118.700 -0.210 0.000 2.468 283 N HA 0.084 4.824 4.740 -0.000 0.000 0.265 283 N C -1.968 173.488 175.510 -0.091 0.000 1.199 283 N CA -1.094 51.900 53.050 -0.094 0.000 0.928 283 N CB 1.114 39.593 38.487 -0.013 0.000 1.059 283 N HN 0.392 nan 8.380 nan 0.000 0.467 284 P HA -0.177 nan 4.420 nan 0.000 0.216 284 P C 0.883 178.125 177.300 -0.097 0.000 1.150 284 P CA 1.542 64.598 63.100 -0.073 0.000 0.843 284 P CB 0.133 31.797 31.700 -0.061 0.000 0.787 285 T N -5.948 108.533 114.554 -0.121 0.000 3.033 285 T HA 0.020 4.370 4.350 -0.000 0.000 0.248 285 T C 0.420 174.866 174.700 -0.422 0.000 1.040 285 T CA 0.218 62.154 62.100 -0.273 0.000 1.133 285 T CB -0.626 68.032 68.868 -0.350 0.000 0.895 285 T HN -0.061 nan 8.240 nan 0.000 0.465 286 Y N 1.926 122.200 120.300 -0.043 0.000 2.593 286 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 286 Y C 1.235 177.089 175.900 -0.076 0.000 0.986 286 Y CA -1.064 57.016 58.100 -0.034 0.000 1.262 286 Y CB 1.330 39.788 38.460 -0.004 0.000 1.098 286 Y HN -0.015 nan 8.280 nan 0.000 0.506 287 K N 1.177 121.597 120.400 0.032 0.000 2.459 287 K HA -0.052 4.268 4.320 -0.000 0.000 0.193 287 K C 0.773 177.355 176.600 -0.029 0.000 1.030 287 K CA 0.466 56.725 56.287 -0.046 0.000 1.026 287 K CB 0.167 32.664 32.500 -0.006 0.000 0.809 287 K HN 0.638 nan 8.250 nan 0.000 0.504 288 N N 0.867 119.619 118.700 0.088 0.000 2.314 288 N HA 0.022 4.762 4.740 -0.000 0.000 0.200 288 N C 0.049 175.708 175.510 0.247 0.000 1.135 288 N CA 0.078 53.271 53.050 0.239 0.000 0.835 288 N CB 0.059 38.607 38.487 0.103 0.000 0.989 288 N HN 0.085 nan 8.380 nan 0.000 0.478 289 I N 0.665 121.219 120.570 -0.027 0.000 2.433 289 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 289 I C -0.944 175.002 176.117 -0.285 0.000 1.001 289 I CA -0.856 60.430 61.300 -0.024 0.000 1.119 289 I CB 0.956 38.964 38.000 0.012 0.000 1.289 289 I HN -0.235 nan 8.210 nan 0.000 0.438 290 F N 2.747 122.746 119.950 0.082 0.000 2.593 290 F HA 0.776 5.303 4.527 -0.000 0.000 0.320 290 F C 0.572 176.426 175.800 0.089 0.000 1.060 290 F CA -0.858 57.205 58.000 0.104 0.000 0.940 290 F CB 2.113 41.179 39.000 0.110 0.000 1.268 290 F HN 0.340 nan 8.300 nan 0.000 0.475 291 G N 0.512 109.508 108.800 0.328 0.000 2.566 291 G HA2 0.638 4.598 3.960 -0.000 0.000 0.311 291 G HA3 0.638 4.598 3.960 -0.000 0.000 0.311 291 G C -2.162 172.925 174.900 0.312 0.000 1.322 291 G CA -0.810 44.442 45.100 0.253 0.000 0.969 291 G HN 0.501 nan 8.290 nan 0.000 0.490 292 V N 1.491 121.513 119.914 0.181 0.000 2.623 292 V HA 0.935 5.055 4.120 -0.000 0.000 0.304 292 V C 0.706 176.840 176.094 0.066 0.000 1.054 292 V CA 0.625 62.983 62.300 0.097 0.000 0.882 292 V CB 0.833 32.674 31.823 0.029 0.000 1.002 292 V HN 1.949 nan 8.190 nan 0.000 0.424 293 G N 3.241 112.072 108.800 0.051 0.000 2.447 293 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.220 293 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.220 293 G C 0.375 175.311 174.900 0.060 0.000 1.261 293 G CA -0.245 44.873 45.100 0.031 0.000 1.000 293 G HN 0.867 nan 8.290 nan 0.000 0.515 294 V N 0.121 120.045 119.914 0.016 0.000 2.568 294 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 294 V C 2.982 179.096 176.094 0.032 0.000 1.072 294 V CA 2.325 64.635 62.300 0.016 0.000 1.084 294 V CB -0.502 31.264 31.823 -0.095 0.000 0.676 294 V HN 1.082 nan 8.190 nan 0.000 0.469 295 V N 0.849 120.776 119.914 0.021 0.000 3.078 295 V HA -0.079 4.041 4.120 -0.000 0.000 0.265 295 V C 1.440 177.574 176.094 0.066 0.000 1.122 295 V CA 1.539 63.856 62.300 0.028 0.000 1.141 295 V CB -0.687 31.146 31.823 0.016 0.000 0.735 295 V HN 0.819 nan 8.190 nan 0.000 0.498 296 T N -0.006 114.615 114.554 0.112 0.000 2.897 296 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 296 T C -0.030 174.721 174.700 0.084 0.000 1.004 296 T CA -0.065 62.112 62.100 0.128 0.000 1.106 296 T CB 1.480 70.514 68.868 0.276 0.000 0.949 296 T HN 0.472 nan 8.240 nan 0.000 0.520 297 A N 4.177 127.016 122.820 0.032 0.000 2.350 297 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 297 A C 0.031 177.612 177.584 -0.006 0.000 1.231 297 A CA -0.791 51.256 52.037 0.017 0.000 0.883 297 A CB -0.571 18.430 19.000 0.002 0.000 1.133 297 A HN 0.897 nan 8.150 nan 0.000 0.533 298 I N 4.976 125.562 120.570 0.028 0.000 2.447 298 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 298 I C -2.107 174.029 176.117 0.032 0.000 1.023 298 I CA -2.053 59.261 61.300 0.024 0.000 1.083 298 I CB 2.347 40.389 38.000 0.070 0.000 1.245 298 I HN 0.498 nan 8.210 nan 0.000 0.434 299 P HA 0.247 nan 4.420 nan 0.000 0.272 299 P C -2.578 174.742 177.300 0.034 0.000 1.223 299 P CA -1.155 61.958 63.100 0.022 0.000 0.784 299 P CB -0.442 31.265 31.700 0.012 0.000 0.923 300 P HA 0.094 nan 4.420 nan 0.000 0.265 300 P C 1.099 178.425 177.300 0.044 0.000 1.187 300 P CA 0.259 63.388 63.100 0.049 0.000 0.766 300 P CB 0.283 32.011 31.700 0.047 0.000 0.820 301 I N 0.939 121.538 120.570 0.048 0.000 2.439 301 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 301 I C 1.105 177.244 176.117 0.038 0.000 1.139 301 I CA 1.320 62.640 61.300 0.033 0.000 1.438 301 I CB -0.120 37.887 38.000 0.013 0.000 1.085 301 I HN 0.524 nan 8.210 nan 0.000 0.427 302 E N -0.012 120.225 120.200 0.061 0.000 2.392 302 E HA 0.319 4.669 4.350 -0.000 0.000 0.279 302 E C -0.767 175.867 176.600 0.058 0.000 0.964 302 E CA -1.001 55.438 56.400 0.064 0.000 0.777 302 E CB 1.294 31.047 29.700 0.088 0.000 1.249 302 E HN -0.123 nan 8.360 nan 0.000 0.449 303 K N 2.011 122.434 120.400 0.038 0.000 2.284 303 K HA 0.193 4.513 4.320 -0.000 0.000 0.287 303 K C -0.641 175.964 176.600 0.008 0.000 1.081 303 K CA -0.154 56.146 56.287 0.022 0.000 0.910 303 K CB 0.607 33.117 32.500 0.017 0.000 1.088 303 K HN 0.671 nan 8.250 nan 0.000 0.478 304 T N 1.602 116.145 114.554 -0.019 0.000 2.934 304 T HA 0.299 4.649 4.350 -0.000 0.000 0.283 304 T C -1.770 172.903 174.700 -0.044 0.000 1.005 304 T CA -1.929 60.133 62.100 -0.065 0.000 1.041 304 T CB 1.346 70.099 68.868 -0.192 0.000 1.042 304 T HN 0.300 nan 8.240 nan 0.000 0.505 305 P HA 0.007 nan 4.420 nan 0.000 0.216 305 P C 0.194 177.485 177.300 -0.014 0.000 1.153 305 P CA 0.892 63.982 63.100 -0.017 0.000 0.858 305 P CB -0.003 31.691 31.700 -0.009 0.000 0.789 306 I N -0.276 120.277 120.570 -0.028 0.000 2.315 306 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 306 I C -2.361 173.743 176.117 -0.020 0.000 1.006 306 I CA -3.861 57.430 61.300 -0.015 0.000 1.265 306 I CB 0.367 38.362 38.000 -0.009 0.000 1.387 306 I HN -0.226 nan 8.210 nan 0.000 0.475 307 P HA 0.103 nan 4.420 nan 0.000 0.265 307 P C -0.281 177.031 177.300 0.021 0.000 1.187 307 P CA 0.501 63.601 63.100 0.001 0.000 0.766 307 P CB 0.595 32.295 31.700 0.001 0.000 0.820 308 T N 1.435 116.011 114.554 0.036 0.000 2.923 308 T HA 0.666 5.016 4.350 -0.000 0.000 0.311 308 T C -0.300 174.458 174.700 0.098 0.000 1.183 308 T CA -0.497 61.666 62.100 0.104 0.000 1.020 308 T CB 1.612 70.523 68.868 0.072 0.000 1.165 308 T HN 0.419 nan 8.240 nan 0.000 0.482 309 G N 0.233 109.105 108.800 0.120 0.000 2.714 309 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 309 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 309 G C -1.107 173.865 174.900 0.121 0.000 1.308 309 G CA -0.516 44.634 45.100 0.082 0.000 0.964 309 G HN 0.690 nan 8.290 nan 0.000 0.484 310 V N 2.142 122.112 119.914 0.094 0.000 2.465 310 V HA 0.511 4.631 4.120 -0.000 0.000 0.279 310 V C -1.782 174.371 176.094 0.098 0.000 1.045 310 V CA -1.908 60.452 62.300 0.099 0.000 0.938 310 V CB 1.514 33.384 31.823 0.079 0.000 0.986 310 V HN 0.608 nan 8.190 nan 0.000 0.467 311 P HA 0.284 nan 4.420 nan 0.000 0.271 311 P C -1.505 175.841 177.300 0.076 0.000 1.218 311 P CA -0.469 62.683 63.100 0.088 0.000 0.780 311 P CB 0.674 32.415 31.700 0.069 0.000 0.901 312 K N 1.227 121.676 120.400 0.083 0.000 2.404 312 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 312 K C 0.140 176.750 176.600 0.017 0.000 1.026 312 K CA -0.259 56.062 56.287 0.057 0.000 0.951 312 K CB 0.721 33.266 32.500 0.074 0.000 1.203 312 K HN 0.276 nan 8.250 nan 0.000 0.446 313 T N 0.697 115.247 114.554 -0.007 0.000 2.849 313 T HA 0.148 4.498 4.350 -0.000 0.000 0.284 313 T C 1.640 176.317 174.700 -0.039 0.000 1.004 313 T CA 0.027 62.105 62.100 -0.038 0.000 1.021 313 T CB 1.264 70.100 68.868 -0.052 0.000 1.013 313 T HN 0.736 nan 8.240 nan 0.000 0.527 314 G N 1.068 109.832 108.800 -0.060 0.000 2.440 314 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 314 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 314 G C 1.526 176.439 174.900 0.021 0.000 1.154 314 G CA 0.885 45.959 45.100 -0.043 0.000 0.767 314 G HN 0.681 nan 8.290 nan 0.000 0.552 315 M N -0.269 119.340 119.600 0.015 0.000 2.132 315 M HA 0.069 4.549 4.480 -0.000 0.000 0.263 315 M C 2.626 178.941 176.300 0.025 0.000 1.065 315 M CA 1.295 56.622 55.300 0.045 0.000 1.122 315 M CB -0.125 32.496 32.600 0.035 0.000 1.365 315 M HN 0.250 nan 8.290 nan 0.000 0.411 316 M N -0.153 119.446 119.600 -0.002 0.000 2.108 316 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 316 M C 1.945 178.209 176.300 -0.061 0.000 1.066 316 M CA 1.703 56.989 55.300 -0.023 0.000 1.107 316 M CB -0.524 32.068 32.600 -0.013 0.000 1.356 316 M HN 0.327 nan 8.290 nan 0.000 0.406 317 I N -0.255 120.292 120.570 -0.040 0.000 2.286 317 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 317 I C 2.174 178.269 176.117 -0.037 0.000 1.104 317 I CA 1.228 62.496 61.300 -0.053 0.000 1.397 317 I CB -0.439 37.550 38.000 -0.019 0.000 1.072 317 I HN 0.306 nan 8.210 nan 0.000 0.417 318 E N 0.632 120.848 120.200 0.025 0.000 2.118 318 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 318 E C 2.214 178.813 176.600 -0.001 0.000 0.992 318 E CA 1.308 57.739 56.400 0.052 0.000 0.804 318 E CB -0.109 29.672 29.700 0.135 0.000 0.741 318 E HN 0.567 nan 8.360 nan 0.000 0.458 319 Q N 0.029 119.817 119.800 -0.020 0.000 2.079 319 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 319 Q C 2.241 178.173 176.000 -0.113 0.000 0.974 319 Q CA 1.268 57.046 55.803 -0.042 0.000 0.840 319 Q CB -0.105 28.620 28.738 -0.022 0.000 0.898 319 Q HN 0.324 nan 8.270 nan 0.000 0.430 320 M N 0.274 119.738 119.600 -0.228 0.000 2.082 320 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 320 M C 2.380 178.565 176.300 -0.191 0.000 1.069 320 M CA 1.718 56.783 55.300 -0.392 0.000 1.102 320 M CB -0.439 31.799 32.600 -0.603 0.000 1.336 320 M HN 0.271 nan 8.290 nan 0.000 0.404 321 A N -0.024 122.724 122.820 -0.120 0.000 1.898 321 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 321 A C 2.148 179.689 177.584 -0.072 0.000 1.181 321 A CA 1.521 53.509 52.037 -0.082 0.000 0.620 321 A CB -0.590 18.374 19.000 -0.061 0.000 0.819 321 A HN 0.457 nan 8.150 nan 0.000 0.442 322 M N -0.564 119.008 119.600 -0.047 0.000 2.080 322 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 322 M C 2.591 178.913 176.300 0.035 0.000 1.068 322 M CA 1.643 56.941 55.300 -0.003 0.000 1.109 322 M CB -0.465 32.138 32.600 0.005 0.000 1.342 322 M HN 0.499 nan 8.290 nan 0.000 0.405 323 A N -0.312 122.511 122.820 0.004 0.000 1.877 323 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 323 A C 2.207 179.838 177.584 0.077 0.000 1.186 323 A CA 1.737 53.814 52.037 0.067 0.000 0.620 323 A CB -1.041 18.018 19.000 0.097 0.000 0.822 323 A HN 0.310 nan 8.150 nan 0.000 0.443 324 V N -0.158 119.753 119.914 -0.005 0.000 2.295 324 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 324 V C 3.075 178.988 176.094 -0.301 0.000 1.049 324 V CA 1.972 64.185 62.300 -0.146 0.000 1.024 324 V CB -1.233 30.520 31.823 -0.117 0.000 0.648 324 V HN 0.629 nan 8.190 nan 0.000 0.447 325 A N -1.110 121.582 122.820 -0.213 0.000 1.883 325 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 325 A C 2.129 179.562 177.584 -0.252 0.000 1.186 325 A CA 1.897 53.779 52.037 -0.258 0.000 0.624 325 A CB -0.842 18.014 19.000 -0.241 0.000 0.822 325 A HN 0.668 nan 8.150 nan 0.000 0.444 326 H N -0.227 118.754 119.070 -0.149 0.000 2.387 326 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 326 H C 1.971 177.300 175.328 0.002 0.000 1.090 326 H CA 1.694 57.688 56.048 -0.089 0.000 1.332 326 H CB -0.264 29.385 29.762 -0.189 0.000 1.386 326 H HN 0.668 nan 8.280 nan 0.000 0.516 327 N N 0.200 118.964 118.700 0.108 0.000 2.142 327 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 327 N C 1.979 177.453 175.510 -0.060 0.000 1.023 327 N CA 0.704 53.810 53.050 0.094 0.000 0.852 327 N CB 0.098 38.676 38.487 0.153 0.000 0.998 327 N HN 0.183 nan 8.380 nan 0.000 0.424 328 I N 0.443 120.808 120.570 -0.340 0.000 2.163 328 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 328 I C 2.128 178.021 176.117 -0.373 0.000 1.081 328 I CA 0.866 61.849 61.300 -0.528 0.000 1.353 328 I CB -0.187 37.376 38.000 -0.729 0.000 1.054 328 I HN -0.018 nan 8.210 nan 0.000 0.407 329 V N 1.227 120.996 119.914 -0.242 0.000 2.332 329 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 329 V C 2.098 178.170 176.094 -0.037 0.000 1.055 329 V CA 2.022 64.238 62.300 -0.139 0.000 1.038 329 V CB -0.812 30.930 31.823 -0.134 0.000 0.651 329 V HN 0.450 nan 8.190 nan 0.000 0.450 330 N N 0.045 118.759 118.700 0.023 0.000 2.223 330 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 330 N C 1.581 177.139 175.510 0.079 0.000 1.016 330 N CA 1.625 54.723 53.050 0.079 0.000 0.863 330 N CB -0.436 38.131 38.487 0.134 0.000 0.983 330 N HN 0.629 nan 8.380 nan 0.000 0.429 331 D N 0.246 120.695 120.400 0.081 0.000 2.097 331 D HA -0.016 4.624 4.640 -0.000 0.000 0.195 331 D C 1.865 178.258 176.300 0.156 0.000 0.989 331 D CA 0.809 54.898 54.000 0.149 0.000 0.827 331 D CB -0.000 40.950 40.800 0.251 0.000 0.966 331 D HN 0.177 nan 8.370 nan 0.000 0.456 332 I N -0.102 120.536 120.570 0.113 0.000 2.226 332 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 332 I C 2.201 178.374 176.117 0.094 0.000 1.100 332 I CA 1.054 62.432 61.300 0.131 0.000 1.374 332 I CB -0.165 37.883 38.000 0.079 0.000 1.057 332 I HN -0.021 nan 8.210 nan 0.000 0.413 333 R N 0.345 120.886 120.500 0.068 0.000 2.310 333 R HA 0.062 4.402 4.340 -0.000 0.000 0.202 333 R C 0.416 176.754 176.300 0.063 0.000 0.933 333 R CA 0.140 56.276 56.100 0.059 0.000 1.054 333 R CB -0.212 30.117 30.300 0.049 0.000 0.985 333 R HN 0.360 nan 8.270 nan 0.000 0.489 334 N N 1.185 119.930 118.700 0.074 0.000 2.780 334 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 334 N C -1.128 174.418 175.510 0.060 0.000 1.102 334 N CA -0.044 53.047 53.050 0.069 0.000 0.697 334 N CB -0.638 37.885 38.487 0.059 0.000 1.028 334 N HN 0.157 nan 8.380 nan 0.000 0.554 335 N N 0.788 119.528 118.700 0.066 0.000 2.437 335 N HA 0.315 5.055 4.740 -0.000 0.000 0.259 335 N C -1.880 173.664 175.510 0.057 0.000 0.983 335 N CA -1.935 51.151 53.050 0.061 0.000 0.937 335 N CB 1.400 39.931 38.487 0.075 0.000 1.122 335 N HN 0.037 nan 8.380 nan 0.000 0.499 336 P HA 0.029 nan 4.420 nan 0.000 0.226 336 P C -0.683 176.612 177.300 -0.007 0.000 1.153 336 P CA 0.615 63.729 63.100 0.023 0.000 0.777 336 P CB 0.176 31.883 31.700 0.012 0.000 0.794 337 D N 1.253 121.637 120.400 -0.027 0.000 2.458 337 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 337 D C 0.536 176.732 176.300 -0.174 0.000 1.146 337 D CA 0.772 54.688 54.000 -0.140 0.000 0.877 337 D CB 0.507 41.219 40.800 -0.146 0.000 1.176 337 D HN -0.020 nan 8.370 nan 0.000 0.461 338 K N 1.907 122.126 120.400 -0.300 0.000 2.385 338 K HA 0.482 4.802 4.320 -0.000 0.000 0.248 338 K C -0.931 175.439 176.600 -0.382 0.000 0.955 338 K CA -0.820 55.358 56.287 -0.180 0.000 0.816 338 K CB 1.693 34.187 32.500 -0.010 0.000 1.250 338 K HN 0.342 nan 8.250 nan 0.000 0.434 339 Y N -0.551 119.797 120.300 0.079 0.000 2.442 339 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 339 Y C -0.128 175.835 175.900 0.106 0.000 0.976 339 Y CA -0.989 57.148 58.100 0.062 0.000 1.040 339 Y CB 2.362 40.837 38.460 0.024 0.000 1.228 339 Y HN 0.652 nan 8.280 nan 0.000 0.451 340 A N 4.657 127.627 122.820 0.249 0.000 2.324 340 A HA 0.771 5.091 4.320 -0.000 0.000 0.330 340 A C -2.780 174.919 177.584 0.191 0.000 1.165 340 A CA -2.060 50.117 52.037 0.234 0.000 0.813 340 A CB 0.639 19.751 19.000 0.187 0.000 1.197 340 A HN 0.412 nan 8.150 nan 0.000 0.484 341 P HA 0.159 nan 4.420 nan 0.000 0.275 341 P C 0.308 177.663 177.300 0.091 0.000 1.228 341 P CA -0.237 62.901 63.100 0.064 0.000 0.786 341 P CB 1.056 32.712 31.700 -0.074 0.000 0.927 342 R N 3.236 123.782 120.500 0.077 0.000 2.096 342 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 342 R C 0.719 177.058 176.300 0.064 0.000 1.127 342 R CA 1.117 57.266 56.100 0.080 0.000 0.968 342 R CB -1.218 29.138 30.300 0.094 0.000 0.861 342 R HN 0.333 nan 8.270 nan 0.000 0.440 343 L N 1.174 122.423 121.223 0.044 0.000 3.598 343 L HA -0.202 4.138 4.340 -0.000 0.000 0.422 343 L C -0.434 176.441 176.870 0.009 0.000 1.262 343 L CA 1.268 56.126 54.840 0.031 0.000 0.889 343 L CB -2.830 39.270 42.059 0.069 0.000 1.857 343 L HN 0.495 nan 8.230 nan 0.000 0.858 344 S N -1.631 114.076 115.700 0.011 0.000 2.669 344 S HA 0.911 5.381 4.470 -0.000 0.000 0.270 344 S C 0.265 174.855 174.600 -0.017 0.000 1.225 344 S CA -0.124 58.058 58.200 -0.029 0.000 0.991 344 S CB 2.501 65.712 63.200 0.018 0.000 0.987 344 S HN 1.360 nan 8.310 nan 0.000 0.552 345 A N 0.794 123.575 122.820 -0.065 0.000 2.517 345 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 345 A C -0.983 176.611 177.584 0.018 0.000 1.050 345 A CA -0.769 51.248 52.037 -0.033 0.000 0.694 345 A CB 0.859 19.813 19.000 -0.076 0.000 1.277 345 A HN 0.816 nan 8.150 nan 0.000 0.400 346 I N 1.741 122.324 120.570 0.021 0.000 2.354 346 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 346 I C -0.635 175.355 176.117 -0.212 0.000 1.007 346 I CA -0.315 60.925 61.300 -0.099 0.000 1.167 346 I CB 1.292 39.222 38.000 -0.116 0.000 1.320 346 I HN 0.592 nan 8.210 nan 0.000 0.458 347 C N 7.412 126.555 119.300 -0.261 0.000 2.417 347 C HA 0.603 5.063 4.460 -0.000 0.000 0.324 347 C C 0.029 174.899 174.990 -0.200 0.000 1.240 347 C CA -0.489 58.411 59.018 -0.196 0.000 1.632 347 C CB 1.043 28.678 27.740 -0.175 0.000 2.241 347 C HN 0.551 nan 8.230 nan 0.000 0.499 348 I N 3.930 124.419 120.570 -0.135 0.000 2.410 348 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 348 I C 0.313 176.382 176.117 -0.079 0.000 1.009 348 I CA -0.133 61.096 61.300 -0.118 0.000 1.111 348 I CB 1.286 39.239 38.000 -0.077 0.000 1.262 348 I HN 0.717 nan 8.210 nan 0.000 0.443 349 A N 4.804 127.560 122.820 -0.107 0.000 2.316 349 A HA 0.292 4.612 4.320 -0.000 0.000 0.311 349 A C -0.377 176.905 177.584 -0.503 0.000 1.339 349 A CA -0.391 51.565 52.037 -0.135 0.000 0.960 349 A CB 0.126 19.172 19.000 0.078 0.000 1.152 349 A HN 0.657 nan 8.150 nan 0.000 0.547 350 D N 2.060 122.335 120.400 -0.209 0.000 2.312 350 D HA 0.358 4.998 4.640 -0.000 0.000 0.252 350 D C -0.167 176.095 176.300 -0.063 0.000 1.150 350 D CA -0.135 53.765 54.000 -0.166 0.000 0.870 350 D CB 0.285 41.198 40.800 0.188 0.000 1.153 350 D HN 0.344 nan 8.370 nan 0.000 0.457 351 F N 1.446 121.428 119.950 0.054 0.000 2.678 351 F HA 0.350 4.877 4.527 -0.000 0.000 0.305 351 F C 1.839 177.605 175.800 -0.056 0.000 1.090 351 F CA 0.039 58.063 58.000 0.039 0.000 1.272 351 F CB 0.413 39.436 39.000 0.039 0.000 1.060 351 F HN 0.609 nan 8.300 nan 0.000 0.576 352 G N 0.313 109.076 108.800 -0.061 0.000 2.793 352 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.197 352 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.197 352 G C 0.950 175.205 174.900 -1.075 0.000 2.112 352 G CA 0.170 44.927 45.100 -0.572 0.000 1.556 352 G HN 0.245 nan 8.290 nan 0.000 0.534 353 E N 0.973 120.604 120.200 -0.948 0.000 2.465 353 E HA 0.267 4.617 4.350 -0.000 0.000 0.209 353 E C 0.015 176.320 176.600 -0.492 0.000 0.951 353 E CA 0.707 56.632 56.400 -0.792 0.000 0.997 353 E CB 0.517 30.001 29.700 -0.361 0.000 1.025 353 E HN 0.614 nan 8.360 nan 0.000 0.500 354 D N -0.861 119.375 120.400 -0.274 0.000 2.636 354 D HA 0.660 5.300 4.640 -0.000 0.000 0.275 354 D C -0.877 175.324 176.300 -0.166 0.000 1.130 354 D CA -1.050 52.876 54.000 -0.124 0.000 1.031 354 D CB 1.168 41.975 40.800 0.011 0.000 1.451 354 D HN -0.024 nan 8.370 nan 0.000 0.505 355 A N -1.160 121.477 122.820 -0.306 0.000 2.612 355 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 355 A C -0.487 176.721 177.584 -0.626 0.000 1.075 355 A CA -0.490 51.102 52.037 -0.742 0.000 0.680 355 A CB 1.409 20.106 19.000 -0.506 0.000 1.279 355 A HN 0.848 nan 8.150 nan 0.000 0.411 356 G N -0.342 108.002 108.800 -0.761 0.000 2.348 356 G HA2 0.552 4.512 3.960 -0.000 0.000 0.312 356 G HA3 0.552 4.512 3.960 -0.000 0.000 0.312 356 G C -0.991 173.560 174.900 -0.582 0.000 1.126 356 G CA -0.304 44.526 45.100 -0.451 0.000 0.865 356 G HN 0.909 nan 8.290 nan 0.000 0.474 357 F N 2.868 122.322 119.950 -0.826 0.000 2.411 357 F HA 0.712 5.239 4.527 -0.000 0.000 0.352 357 F C -1.279 174.091 175.800 -0.716 0.000 1.123 357 F CA -1.452 56.183 58.000 -0.608 0.000 1.044 357 F CB 1.009 39.781 39.000 -0.380 0.000 1.135 357 F HN 0.288 nan 8.300 nan 0.000 0.461 358 F N 7.591 127.212 119.950 -0.548 0.000 2.507 358 F HA 0.392 4.919 4.527 -0.000 0.000 0.328 358 F C -1.012 174.517 175.800 -0.453 0.000 1.136 358 F CA -0.991 56.798 58.000 -0.353 0.000 0.930 358 F CB 1.485 40.340 39.000 -0.243 0.000 1.166 358 F HN 0.365 nan 8.300 nan 0.000 0.436 359 F N 2.963 122.766 119.950 -0.246 0.000 2.507 359 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 359 F C -0.991 174.793 175.800 -0.027 0.000 1.116 359 F CA -0.696 57.196 58.000 -0.180 0.000 0.930 359 F CB 1.196 40.144 39.000 -0.086 0.000 1.146 359 F HN 0.550 nan 8.300 nan 0.000 0.447 360 A N 4.742 127.146 122.820 -0.693 0.000 2.357 360 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 360 A C -1.914 175.232 177.584 -0.729 0.000 1.121 360 A CA -0.534 51.154 52.037 -0.582 0.000 0.742 360 A CB 1.060 19.907 19.000 -0.255 0.000 1.181 360 A HN 0.673 nan 8.150 nan 0.000 0.454 361 D N 3.823 123.819 120.400 -0.674 0.000 2.454 361 D HA 0.590 5.230 4.640 -0.000 0.000 0.247 361 D C -2.723 173.489 176.300 -0.147 0.000 1.129 361 D CA -1.479 52.295 54.000 -0.376 0.000 0.877 361 D CB 2.166 42.799 40.800 -0.277 0.000 1.082 361 D HN 0.246 nan 8.370 nan 0.000 0.537 362 P HA 0.142 nan 4.420 nan 0.000 0.281 362 P C 1.019 178.254 177.300 -0.109 0.000 1.281 362 P CA -0.682 62.365 63.100 -0.088 0.000 0.811 362 P CB 1.079 32.767 31.700 -0.020 0.000 1.154 363 V N -0.243 119.619 119.914 -0.088 0.000 2.295 363 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 363 V C 1.298 177.366 176.094 -0.044 0.000 1.049 363 V CA 1.637 63.892 62.300 -0.075 0.000 1.024 363 V CB -0.913 30.881 31.823 -0.048 0.000 0.648 363 V HN 0.389 nan 8.190 nan 0.000 0.447 364 I N 1.998 122.559 120.570 -0.016 0.000 2.379 364 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 364 I C -2.206 173.906 176.117 -0.008 0.000 1.063 364 I CA -1.734 59.565 61.300 -0.002 0.000 1.351 364 I CB 0.658 38.672 38.000 0.023 0.000 1.410 364 I HN 0.136 nan 8.210 nan 0.000 0.505 365 P HA 0.171 nan 4.420 nan 0.000 0.272 365 P C -2.410 174.889 177.300 -0.002 0.000 1.230 365 P CA -0.920 62.172 63.100 -0.013 0.000 0.788 365 P CB -0.320 31.371 31.700 -0.015 0.000 0.949 366 P HA 0.225 nan 4.420 nan 0.000 0.271 366 P C -0.426 176.869 177.300 -0.009 0.000 1.216 366 P CA 0.047 63.145 63.100 -0.004 0.000 0.776 366 P CB 0.632 32.333 31.700 0.002 0.000 0.881 367 R N 1.535 122.026 120.500 -0.015 0.000 2.540 367 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 367 R C 0.858 177.152 176.300 -0.009 0.000 0.980 367 R CA -0.563 55.521 56.100 -0.027 0.000 0.966 367 R CB 1.188 31.459 30.300 -0.048 0.000 1.106 367 R HN 0.446 nan 8.270 nan 0.000 0.480 368 E N 1.753 121.950 120.200 -0.004 0.000 2.051 368 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 368 E C 0.001 176.623 176.600 0.037 0.000 0.979 368 E CA 1.127 57.542 56.400 0.025 0.000 0.803 368 E CB 0.430 30.159 29.700 0.048 0.000 0.761 368 E HN 0.511 nan 8.360 nan 0.000 0.451 369 R N -1.431 119.084 120.500 0.025 0.000 2.690 369 R HA 0.471 4.811 4.340 -0.000 0.000 0.269 369 R C -1.426 174.879 176.300 0.007 0.000 1.037 369 R CA -0.608 55.528 56.100 0.059 0.000 0.877 369 R CB 1.084 31.471 30.300 0.144 0.000 1.255 369 R HN -0.028 nan 8.270 nan 0.000 0.467 370 V N -0.979 118.975 119.914 0.068 0.000 3.040 370 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 370 V C -0.614 175.618 176.094 0.230 0.000 1.115 370 V CA -1.030 61.316 62.300 0.077 0.000 0.998 370 V CB 2.120 33.967 31.823 0.040 0.000 1.042 370 V HN 0.805 nan 8.190 nan 0.000 0.433 371 I N 2.286 123.045 120.570 0.315 0.000 2.512 371 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 371 I C -0.483 175.801 176.117 0.278 0.000 1.069 371 I CA -0.310 61.187 61.300 0.328 0.000 1.056 371 I CB 2.454 40.721 38.000 0.444 0.000 1.229 371 I HN 0.967 nan 8.210 nan 0.000 0.429 372 T N 2.505 117.175 114.554 0.194 0.000 2.812 372 T HA 0.696 5.046 4.350 -0.000 0.000 0.282 372 T C -0.628 174.107 174.700 0.059 0.000 0.990 372 T CA -0.799 61.349 62.100 0.081 0.000 0.960 372 T CB 1.860 70.816 68.868 0.147 0.000 0.948 372 T HN 0.520 nan 8.240 nan 0.000 0.438 373 K N 2.253 122.648 120.400 -0.008 0.000 2.522 373 K HA 0.683 5.003 4.320 -0.000 0.000 0.275 373 K C -1.479 175.087 176.600 -0.056 0.000 1.006 373 K CA -1.020 55.309 56.287 0.071 0.000 0.890 373 K CB 2.965 35.623 32.500 0.262 0.000 1.475 373 K HN 0.701 nan 8.250 nan 0.000 0.441 374 M N 0.837 120.445 119.600 0.013 0.000 2.322 374 M HA 0.568 5.048 4.480 -0.000 0.000 0.286 374 M C -1.539 174.740 176.300 -0.036 0.000 1.111 374 M CA -0.183 55.075 55.300 -0.069 0.000 0.941 374 M CB 2.220 34.843 32.600 0.038 0.000 1.671 374 M HN 0.820 nan 8.290 nan 0.000 0.470 375 G N 2.693 111.337 108.800 -0.260 0.000 2.451 375 G HA2 0.239 4.199 3.960 -0.000 0.000 0.292 375 G HA3 0.239 4.199 3.960 -0.000 0.000 0.292 375 G C -0.725 174.023 174.900 -0.253 0.000 1.427 375 G CA -0.652 44.356 45.100 -0.154 0.000 0.792 375 G HN 0.779 nan 8.290 nan 0.000 0.498 376 K N -0.290 120.112 120.400 0.002 0.000 2.097 376 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 376 K C 2.250 178.962 176.600 0.187 0.000 1.049 376 K CA 2.073 58.416 56.287 0.094 0.000 0.933 376 K CB -0.090 32.566 32.500 0.260 0.000 0.717 376 K HN 0.714 nan 8.250 nan 0.000 0.442 377 W N 0.990 122.423 121.300 0.221 0.000 2.321 377 W HA -0.149 4.511 4.660 -0.000 0.000 0.306 377 W C 1.691 178.336 176.519 0.209 0.000 1.217 377 W CA 1.022 58.508 57.345 0.236 0.000 1.257 377 W CB -0.922 28.588 29.460 0.083 0.000 1.145 377 W HN -0.016 nan 8.180 nan 0.000 0.509 378 A N 0.913 123.229 122.820 -0.840 0.000 2.067 378 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 378 A C 2.175 179.615 177.584 -0.240 0.000 1.158 378 A CA 1.705 53.255 52.037 -0.811 0.000 0.661 378 A CB -1.500 16.725 19.000 -1.292 0.000 0.801 378 A HN 0.633 nan 8.150 nan 0.000 0.452 379 H N -1.661 117.232 119.070 -0.295 0.000 2.326 379 H HA -0.167 4.389 4.556 -0.000 0.000 0.301 379 H C 1.742 176.958 175.328 -0.186 0.000 1.081 379 H CA 2.062 57.938 56.048 -0.285 0.000 1.334 379 H CB -0.183 29.305 29.762 -0.457 0.000 1.385 379 H HN 0.551 nan 8.280 nan 0.000 0.504 380 Y N -0.397 119.807 120.300 -0.160 0.000 2.293 380 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 380 Y C 2.673 178.559 175.900 -0.023 0.000 1.137 380 Y CA 1.074 59.085 58.100 -0.149 0.000 1.202 380 Y CB -0.830 37.638 38.460 0.014 0.000 0.990 380 Y HN 0.170 nan 8.280 nan 0.000 0.537 381 F N 1.054 121.063 119.950 0.098 0.000 2.134 381 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 381 F C 2.442 178.297 175.800 0.091 0.000 1.097 381 F CA 1.751 59.816 58.000 0.109 0.000 1.264 381 F CB -0.044 39.051 39.000 0.158 0.000 1.001 381 F HN -0.080 nan 8.300 nan 0.000 0.479 382 K N -0.028 120.553 120.400 0.303 0.000 2.026 382 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 382 K C 1.844 178.540 176.600 0.160 0.000 1.048 382 K CA 2.276 58.708 56.287 0.241 0.000 0.929 382 K CB -0.728 31.847 32.500 0.125 0.000 0.713 382 K HN 0.196 nan 8.250 nan 0.000 0.439 383 T N 0.352 114.897 114.554 -0.015 0.000 2.746 383 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 383 T C 1.881 176.585 174.700 0.005 0.000 1.039 383 T CA 1.359 63.434 62.100 -0.041 0.000 1.142 383 T CB -0.501 68.290 68.868 -0.128 0.000 0.866 383 T HN 0.397 nan 8.240 nan 0.000 0.444 384 A N 0.874 123.696 122.820 0.003 0.000 1.930 384 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 384 A C 2.003 179.603 177.584 0.026 0.000 1.175 384 A CA 1.140 53.154 52.037 -0.039 0.000 0.627 384 A CB -0.913 17.999 19.000 -0.147 0.000 0.815 384 A HN 0.479 nan 8.150 nan 0.000 0.443 385 F N 0.826 120.764 119.950 -0.021 0.000 2.234 385 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 385 F C 2.134 178.027 175.800 0.155 0.000 1.087 385 F CA 1.757 59.841 58.000 0.139 0.000 1.340 385 F CB -0.150 39.002 39.000 0.254 0.000 1.031 385 F HN 0.464 nan 8.300 nan 0.000 0.500 386 E N 0.324 120.541 120.200 0.028 0.000 2.058 386 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 386 E C 2.001 178.337 176.600 -0.441 0.000 0.997 386 E CA 1.473 57.639 56.400 -0.391 0.000 0.801 386 E CB -0.002 29.598 29.700 -0.167 0.000 0.746 386 E HN 0.198 nan 8.360 nan 0.000 0.450 387 K N 0.024 120.314 120.400 -0.183 0.000 2.057 387 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 387 K C 2.079 178.651 176.600 -0.046 0.000 1.050 387 K CA 1.284 57.509 56.287 -0.103 0.000 0.935 387 K CB -0.816 31.657 32.500 -0.046 0.000 0.715 387 K HN 0.356 nan 8.250 nan 0.000 0.439 388 Y N 0.376 120.559 120.300 -0.195 0.000 2.200 388 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 388 Y C 2.177 177.997 175.900 -0.133 0.000 1.137 388 Y CA 1.135 59.144 58.100 -0.151 0.000 1.163 388 Y CB -0.520 37.840 38.460 -0.168 0.000 0.988 388 Y HN -0.021 nan 8.280 nan 0.000 0.518 389 F N 0.150 119.723 119.950 -0.627 0.000 2.146 389 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 389 F C 1.964 177.535 175.800 -0.382 0.000 1.096 389 F CA 1.607 59.244 58.000 -0.606 0.000 1.275 389 F CB -0.411 38.271 39.000 -0.529 0.000 1.008 389 F HN 0.049 nan 8.300 nan 0.000 0.480 390 L N -1.500 119.630 121.223 -0.155 0.000 2.131 390 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 390 L C 2.199 179.008 176.870 -0.102 0.000 1.092 390 L CA 1.507 56.294 54.840 -0.088 0.000 0.759 390 L CB -0.807 41.202 42.059 -0.084 0.000 0.903 390 L HN 0.400 nan 8.230 nan 0.000 0.435 391 W N 1.171 122.318 121.300 -0.255 0.000 2.358 391 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 391 W C 2.488 178.833 176.519 -0.290 0.000 1.208 391 W CA 1.396 58.611 57.345 -0.216 0.000 1.274 391 W CB 0.072 29.435 29.460 -0.163 0.000 1.138 391 W HN -0.103 nan 8.180 nan 0.000 0.515 392 K N -0.187 120.050 120.400 -0.272 0.000 2.032 392 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 392 K C 1.753 178.040 176.600 -0.521 0.000 1.048 392 K CA 2.095 58.082 56.287 -0.500 0.000 0.927 392 K CB -0.893 31.192 32.500 -0.692 0.000 0.712 392 K HN 0.111 nan 8.250 nan 0.000 0.441 393 V N 1.529 121.126 119.914 -0.529 0.000 2.282 393 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 393 V C 2.172 178.175 176.094 -0.152 0.000 1.057 393 V CA 1.817 63.900 62.300 -0.362 0.000 1.032 393 V CB -0.548 30.938 31.823 -0.561 0.000 0.645 393 V HN 0.313 nan 8.190 nan 0.000 0.447 394 R N 0.108 120.455 120.500 -0.255 0.000 2.235 394 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 394 R C 1.239 177.386 176.300 -0.254 0.000 1.059 394 R CA 1.283 57.266 56.100 -0.196 0.000 0.997 394 R CB -0.237 29.933 30.300 -0.216 0.000 0.884 394 R HN 0.580 nan 8.270 nan 0.000 0.462 395 N N -1.065 117.287 118.700 -0.581 0.000 2.187 395 N HA 0.116 4.856 4.740 -0.000 0.000 0.212 395 N C 0.138 175.188 175.510 -0.767 0.000 1.152 395 N CA 0.455 53.102 53.050 -0.672 0.000 0.872 395 N CB 1.809 39.499 38.487 -1.328 0.000 1.025 395 N HN 0.227 nan 8.380 nan 0.000 0.514 396 G N 1.026 109.185 108.800 -1.068 0.000 2.137 396 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 396 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 396 G C -0.365 173.781 174.900 -1.257 0.000 1.002 396 G CA -0.223 43.641 45.100 -2.060 0.000 0.702 396 G HN 0.388 nan 8.290 nan 0.000 0.515 397 N N -0.259 118.067 118.700 -0.624 0.000 2.599 397 N HA 0.358 5.098 4.740 -0.000 0.000 0.283 397 N C 0.891 176.271 175.510 -0.217 0.000 1.160 397 N CA -0.824 52.034 53.050 -0.319 0.000 0.869 397 N CB 0.666 39.001 38.487 -0.253 0.000 1.448 397 N HN -0.100 nan 8.380 nan 0.000 0.535 398 I N 0.757 121.240 120.570 -0.145 0.000 3.578 398 I HA 0.204 4.374 4.170 -0.000 0.000 0.295 398 I C 0.892 176.917 176.117 -0.154 0.000 1.280 398 I CA 0.426 61.572 61.300 -0.257 0.000 1.347 398 I CB -0.838 36.995 38.000 -0.279 0.000 1.051 398 I HN 0.542 nan 8.210 nan 0.000 0.460 399 A N 2.357 125.112 122.820 -0.108 0.000 3.248 399 A HA 0.559 4.879 4.320 -0.000 0.000 0.315 399 A C -2.426 175.113 177.584 -0.075 0.000 0.974 399 A CA -0.999 50.996 52.037 -0.071 0.000 0.939 399 A CB -0.421 18.551 19.000 -0.047 0.000 1.061 399 A HN -0.042 nan 8.150 nan 0.000 0.481 400 P HA 0.073 nan 4.420 nan 0.000 0.267 400 P C 1.295 178.520 177.300 -0.126 0.000 1.205 400 P CA 0.390 63.449 63.100 -0.068 0.000 0.765 400 P CB 1.220 32.883 31.700 -0.063 0.000 0.828 401 S N 3.245 118.943 115.700 -0.003 0.000 2.402 401 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 401 S C 1.678 176.297 174.600 0.032 0.000 1.030 401 S CA 1.414 59.626 58.200 0.020 0.000 1.003 401 S CB -1.510 61.728 63.200 0.063 0.000 0.813 401 S HN 0.552 nan 8.310 nan 0.000 0.477 402 F N 1.789 121.776 119.950 0.062 0.000 2.234 402 F HA 0.205 4.732 4.527 -0.000 0.000 0.299 402 F C 2.257 178.100 175.800 0.072 0.000 1.087 402 F CA 0.971 59.004 58.000 0.055 0.000 1.340 402 F CB -0.676 38.349 39.000 0.042 0.000 1.031 402 F HN 0.259 nan 8.300 nan 0.000 0.500 403 E N 0.752 120.455 120.200 -0.828 0.000 2.077 403 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 403 E C 2.235 178.768 176.600 -0.111 0.000 0.989 403 E CA 1.365 57.475 56.400 -0.483 0.000 0.800 403 E CB -0.305 29.143 29.700 -0.419 0.000 0.746 403 E HN 0.706 nan 8.360 nan 0.000 0.452 404 E N 0.395 120.542 120.200 -0.088 0.000 2.110 404 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 404 E C 1.913 178.512 176.600 -0.000 0.000 0.988 404 E CA 1.160 57.547 56.400 -0.021 0.000 0.804 404 E CB 0.139 29.831 29.700 -0.013 0.000 0.745 404 E HN 0.138 nan 8.360 nan 0.000 0.458 405 K N -0.232 120.184 120.400 0.026 0.000 2.097 405 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 405 K C 2.094 178.737 176.600 0.072 0.000 1.050 405 K CA 1.147 57.464 56.287 0.049 0.000 0.938 405 K CB 0.137 32.687 32.500 0.084 0.000 0.718 405 K HN 0.022 nan 8.250 nan 0.000 0.442 406 V N 1.240 121.232 119.914 0.130 0.000 2.358 406 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 406 V C 2.047 178.269 176.094 0.214 0.000 1.047 406 V CA 1.240 63.669 62.300 0.215 0.000 1.035 406 V CB -0.346 31.641 31.823 0.275 0.000 0.658 406 V HN 0.192 nan 8.190 nan 0.000 0.452 407 L N 0.358 121.653 121.223 0.120 0.000 2.083 407 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 407 L C 2.495 179.377 176.870 0.021 0.000 1.083 407 L CA 2.105 56.992 54.840 0.080 0.000 0.752 407 L CB -1.096 40.996 42.059 0.055 0.000 0.899 407 L HN 0.533 nan 8.230 nan 0.000 0.433 408 E N 0.531 120.712 120.200 -0.032 0.000 2.031 408 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 408 E C 2.183 178.737 176.600 -0.076 0.000 0.994 408 E CA 1.967 58.298 56.400 -0.115 0.000 0.800 408 E CB -0.354 29.259 29.700 -0.146 0.000 0.752 408 E HN 0.532 nan 8.360 nan 0.000 0.447 409 I N -1.984 118.547 120.570 -0.064 0.000 2.315 409 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 409 I C 1.683 177.643 176.117 -0.261 0.000 1.117 409 I CA 1.311 62.506 61.300 -0.174 0.000 1.404 409 I CB -0.543 37.313 38.000 -0.241 0.000 1.071 409 I HN -0.012 nan 8.210 nan 0.000 0.419 410 F N 1.054 120.967 119.950 -0.062 0.000 2.387 410 F HA 0.263 4.790 4.527 -0.000 0.000 0.294 410 F C 1.844 177.566 175.800 -0.129 0.000 1.093 410 F CA 0.912 58.860 58.000 -0.087 0.000 1.420 410 F CB 0.199 39.152 39.000 -0.078 0.000 1.086 410 F HN -0.058 nan 8.300 nan 0.000 0.531 411 L N -0.433 120.801 121.223 0.019 0.000 3.217 411 L HA 0.170 4.510 4.340 -0.000 0.000 0.288 411 L C 0.137 177.004 176.870 -0.005 0.000 1.202 411 L CA -0.145 54.629 54.840 -0.110 0.000 1.027 411 L CB 0.046 41.867 42.059 -0.397 0.000 1.427 411 L HN -0.045 nan 8.230 nan 0.000 0.600 412 K N -0.224 120.170 120.400 -0.010 0.000 3.078 412 K HA -0.171 4.149 4.320 -0.000 0.000 0.261 412 K C -0.191 176.410 176.600 0.002 0.000 0.947 412 K CA 0.063 56.340 56.287 -0.016 0.000 0.702 412 K CB -2.410 30.125 32.500 0.059 0.000 1.318 412 K HN 0.094 nan 8.250 nan 0.000 0.473 413 V N 2.603 122.502 119.914 -0.024 0.000 2.461 413 V HA 0.098 4.218 4.120 -0.000 0.000 0.275 413 V C 0.720 176.717 176.094 -0.161 0.000 1.047 413 V CA -0.290 62.037 62.300 0.045 0.000 0.955 413 V CB 0.766 32.664 31.823 0.125 0.000 0.988 413 V HN 0.295 nan 8.190 nan 0.000 0.471 414 H N 7.253 126.378 119.070 0.092 0.000 2.481 414 H HA 0.284 4.840 4.556 -0.000 0.000 0.333 414 H C -1.678 173.686 175.328 0.061 0.000 1.066 414 H CA -1.778 54.309 56.048 0.065 0.000 1.209 414 H CB 2.159 31.954 29.762 0.056 0.000 1.445 414 H HN 0.441 nan 8.280 nan 0.000 0.488 415 P HA -0.028 nan 4.420 nan 0.000 0.218 415 P C 0.651 177.994 177.300 0.071 0.000 1.152 415 P CA 1.016 64.166 63.100 0.083 0.000 0.826 415 P CB 1.047 32.776 31.700 0.047 0.000 0.790 416 I N -3.928 116.682 120.570 0.066 0.000 2.934 416 I HA 0.603 4.773 4.170 -0.000 0.000 0.306 416 I C -1.184 175.011 176.117 0.130 0.000 1.110 416 I CA -1.347 59.997 61.300 0.073 0.000 1.019 416 I CB 2.990 40.981 38.000 -0.016 0.000 1.227 416 I HN -0.292 nan 8.210 nan 0.000 0.434 417 E N 3.676 123.986 120.200 0.183 0.000 2.317 417 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 417 E C -1.372 175.339 176.600 0.185 0.000 0.885 417 E CA -0.972 55.525 56.400 0.161 0.000 0.760 417 E CB 3.175 32.928 29.700 0.088 0.000 1.227 417 E HN 0.520 nan 8.360 nan 0.000 0.434 418 L N 1.794 123.061 121.223 0.074 0.000 2.462 418 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 418 L C -0.247 176.572 176.870 -0.085 0.000 1.166 418 L CA -0.134 54.622 54.840 -0.141 0.000 0.880 418 L CB 0.338 42.303 42.059 -0.156 0.000 1.142 418 L HN 0.527 nan 8.230 nan 0.000 0.473 419 c N 5.367 123.900 118.600 -0.112 0.000 2.281 419 c HA 0.234 4.804 4.570 -0.000 0.000 0.323 419 c C 1.431 175.489 174.090 -0.053 0.000 1.270 419 c CA -0.995 55.311 56.329 -0.039 0.000 1.559 419 c CB 0.238 42.757 42.510 0.015 0.000 2.239 419 c HN 0.985 nan 8.230 nan 0.000 0.488 420 K N 2.106 122.485 120.400 -0.036 0.000 2.432 420 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 420 K C -0.208 176.382 176.600 -0.017 0.000 1.038 420 K CA 0.855 57.123 56.287 -0.031 0.000 0.986 420 K CB 0.253 32.738 32.500 -0.024 0.000 0.782 420 K HN 0.595 nan 8.250 nan 0.000 0.485 421 D N -0.089 120.307 120.400 -0.007 0.000 2.319 421 D HA 0.165 4.805 4.640 -0.000 0.000 0.237 421 D C -0.076 176.230 176.300 0.009 0.000 1.353 421 D CA -0.762 53.238 54.000 -0.000 0.000 0.992 421 D CB 0.695 41.494 40.800 -0.002 0.000 1.368 421 D HN 0.083 nan 8.370 nan 0.000 0.564 422 c N 2.130 120.740 118.600 0.015 0.000 2.437 422 c HA 0.008 4.578 4.570 -0.000 0.000 0.283 422 c C 1.308 175.402 174.090 0.007 0.000 1.424 422 c CA 0.123 56.468 56.329 0.026 0.000 1.782 422 c CB -0.936 41.599 42.510 0.043 0.000 1.833 422 c HN 0.555 nan 8.230 nan 0.000 0.532 423 E N 0.711 120.910 120.200 -0.001 0.000 1.858 423 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 423 E C 0.434 177.025 176.600 -0.014 0.000 1.215 423 E CA -0.077 56.316 56.400 -0.012 0.000 0.952 423 E CB -0.403 29.289 29.700 -0.013 0.000 1.058 423 E HN 0.621 nan 8.360 nan 0.000 0.407 424 G N 1.650 110.437 108.800 -0.022 0.000 2.328 424 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 424 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 424 G C -1.137 173.739 174.900 -0.040 0.000 1.413 424 G CA -0.422 44.664 45.100 -0.023 0.000 0.817 424 G HN 0.493 nan 8.290 nan 0.000 0.546 425 A N 0.816 123.613 122.820 -0.039 0.000 2.466 425 A HA 0.677 4.997 4.320 -0.000 0.000 0.238 425 A C -1.844 175.696 177.584 -0.072 0.000 1.074 425 A CA -0.664 51.338 52.037 -0.058 0.000 0.774 425 A CB -0.197 18.781 19.000 -0.036 0.000 1.015 425 A HN 0.509 nan 8.150 nan 0.000 0.498 426 P HA 0.267 nan 4.420 nan 0.000 0.271 426 P C 0.858 178.155 177.300 -0.005 0.000 1.216 426 P CA 1.315 64.314 63.100 -0.167 0.000 0.771 426 P CB 1.006 32.421 31.700 -0.475 0.000 0.864 427 G N 1.875 110.727 108.800 0.088 0.000 2.225 427 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 427 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 427 G C 0.398 175.332 174.900 0.057 0.000 0.988 427 G CA 0.401 45.559 45.100 0.096 0.000 0.625 427 G HN 0.893 nan 8.290 nan 0.000 0.527 428 S N 0.707 116.428 115.700 0.035 0.000 2.614 428 S HA 0.692 5.162 4.470 -0.000 0.000 0.265 428 S C 0.408 175.027 174.600 0.033 0.000 1.303 428 S CA -0.403 57.812 58.200 0.025 0.000 1.000 428 S CB 1.189 64.395 63.200 0.009 0.000 0.935 428 S HN 0.502 nan 8.310 nan 0.000 0.551 429 R N 0.923 121.438 120.500 0.025 0.000 2.265 429 R HA 0.407 4.747 4.340 -0.000 0.000 0.319 429 R C 0.035 176.348 176.300 0.021 0.000 1.006 429 R CA -0.525 55.592 56.100 0.027 0.000 0.880 429 R CB -0.005 30.308 30.300 0.022 0.000 1.077 429 R HN 0.731 nan 8.270 nan 0.000 0.454 430 c N 0.000 118.615 118.600 0.024 0.000 2.653 430 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 430 c CA 0.000 56.339 56.329 0.016 0.000 1.963 430 c CB 0.000 42.520 42.510 0.017 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568