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 3hyw_1_D 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 RLSAIXIADF 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 0.000 177.648 177.584 0.106 0.000 1.274 2 A CA 0.000 52.079 52.037 0.070 0.000 0.836 2 A CB 0.000 19.038 19.000 0.064 0.000 0.831 3 K N 1.156 121.643 120.400 0.145 0.000 2.276 3 K HA 0.238 4.558 4.320 -0.000 0.000 0.259 3 K C -0.310 176.458 176.600 0.280 0.000 1.001 3 K CA 0.130 56.548 56.287 0.218 0.000 0.927 3 K CB 0.166 32.846 32.500 0.299 0.000 0.969 3 K HN 0.812 nan 8.250 nan 0.000 0.490 4 H N -0.031 119.152 119.070 0.189 0.000 2.658 4 H HA 0.340 4.896 4.556 -0.000 0.000 0.337 4 H C -1.472 174.004 175.328 0.247 0.000 1.009 4 H CA -0.740 55.412 56.048 0.174 0.000 1.231 4 H CB 1.611 31.451 29.762 0.129 0.000 1.508 4 H HN 0.228 nan 8.280 nan 0.000 0.517 5 V N 6.675 126.619 119.914 0.050 0.000 2.417 5 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 5 V C -0.957 175.011 176.094 -0.210 0.000 1.024 5 V CA -0.498 61.782 62.300 -0.033 0.000 0.861 5 V CB 1.425 33.284 31.823 0.060 0.000 0.985 5 V HN 0.511 nan 8.190 nan 0.000 0.436 6 V N 7.819 127.584 119.914 -0.248 0.000 2.439 6 V HA 0.630 4.750 4.120 -0.000 0.000 0.282 6 V C -0.461 175.573 176.094 -0.099 0.000 1.039 6 V CA 0.008 62.213 62.300 -0.159 0.000 0.913 6 V CB 1.847 33.593 31.823 -0.129 0.000 0.983 6 V HN 0.773 nan 8.190 nan 0.000 0.460 7 V N 8.200 128.096 119.914 -0.029 0.000 2.384 7 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 7 V C -0.160 175.937 176.094 0.005 0.000 1.020 7 V CA -0.585 61.708 62.300 -0.012 0.000 0.850 7 V CB 1.462 33.294 31.823 0.015 0.000 0.987 7 V HN 0.792 nan 8.190 nan 0.000 0.436 8 I N 4.809 125.373 120.570 -0.010 0.000 2.297 8 I HA 0.821 4.991 4.170 -0.000 0.000 0.291 8 I C 0.374 176.502 176.117 0.018 0.000 1.033 8 I CA 0.291 61.593 61.300 0.002 0.000 1.253 8 I CB 0.535 38.525 38.000 -0.017 0.000 1.396 8 I HN 0.882 nan 8.210 nan 0.000 0.476 9 G N 4.229 113.054 108.800 0.043 0.000 3.239 9 G HA2 0.234 4.194 3.960 -0.000 0.000 0.666 9 G HA3 0.234 4.194 3.960 -0.000 0.000 0.666 9 G C -0.128 174.823 174.900 0.085 0.000 1.313 9 G CA -0.530 44.600 45.100 0.050 0.000 1.001 9 G HN 1.032 nan 8.290 nan 0.000 0.573 10 G N 0.494 109.363 108.800 0.114 0.000 4.084 10 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 10 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 10 G C 0.728 175.741 174.900 0.188 0.000 1.303 10 G CA 0.841 46.028 45.100 0.145 0.000 1.289 10 G HN 1.268 nan 8.290 nan 0.000 0.609 11 G N -0.679 108.227 108.800 0.177 0.000 3.122 11 G HA2 0.378 4.338 3.960 -0.000 0.000 0.180 11 G HA3 0.378 4.338 3.960 -0.000 0.000 0.180 11 G C 1.006 176.111 174.900 0.341 0.000 1.279 11 G CA 0.053 45.318 45.100 0.274 0.000 0.987 11 G HN 0.023 nan 8.290 nan 0.000 0.589 12 V N 1.038 121.148 119.914 0.326 0.000 2.255 12 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 12 V C 3.085 179.251 176.094 0.120 0.000 1.051 12 V CA 2.715 65.184 62.300 0.283 0.000 1.018 12 V CB -1.108 30.803 31.823 0.147 0.000 0.641 12 V HN 0.780 nan 8.190 nan 0.000 0.445 13 G N -0.288 108.548 108.800 0.060 0.000 2.404 13 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 13 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 13 G C 1.613 176.509 174.900 -0.007 0.000 1.174 13 G CA 0.941 46.050 45.100 0.015 0.000 0.780 13 G HN 0.592 nan 8.290 nan 0.000 0.537 14 G N 1.059 109.861 108.800 0.004 0.000 2.414 14 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 14 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 14 G C 1.675 176.526 174.900 -0.082 0.000 1.188 14 G CA 0.868 45.961 45.100 -0.012 0.000 0.783 14 G HN 0.279 nan 8.290 nan 0.000 0.537 15 I N 1.929 122.407 120.570 -0.155 0.000 2.179 15 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 15 I C 3.282 179.078 176.117 -0.535 0.000 1.088 15 I CA 1.255 62.276 61.300 -0.465 0.000 1.357 15 I CB -1.303 36.319 38.000 -0.630 0.000 1.051 15 I HN 0.262 nan 8.210 nan 0.000 0.409 16 A N 0.550 123.202 122.820 -0.280 0.000 1.902 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 16 A C 2.422 179.945 177.584 -0.102 0.000 1.181 16 A CA 2.498 54.437 52.037 -0.164 0.000 0.623 16 A CB -1.077 17.904 19.000 -0.031 0.000 0.818 16 A HN 0.439 nan 8.150 nan 0.000 0.443 17 T N 0.306 114.808 114.554 -0.087 0.000 2.737 17 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 17 T C 2.231 176.897 174.700 -0.057 0.000 1.038 17 T CA 1.502 63.558 62.100 -0.074 0.000 1.144 17 T CB -0.481 68.347 68.868 -0.068 0.000 0.866 17 T HN 0.586 nan 8.240 nan 0.000 0.434 18 A N 0.675 123.472 122.820 -0.037 0.000 1.933 18 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 18 A C 2.098 179.764 177.584 0.138 0.000 1.175 18 A CA 1.256 53.317 52.037 0.041 0.000 0.628 18 A CB -0.901 18.141 19.000 0.069 0.000 0.814 18 A HN 0.473 nan 8.150 nan 0.000 0.444 19 Y N 0.648 120.870 120.300 -0.130 0.000 2.263 19 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 19 Y C 2.440 178.231 175.900 -0.181 0.000 1.130 19 Y CA 0.717 58.700 58.100 -0.196 0.000 1.179 19 Y CB -0.706 37.585 38.460 -0.281 0.000 0.998 19 Y HN 0.333 nan 8.280 nan 0.000 0.532 20 N N 0.202 118.905 118.700 0.005 0.000 2.106 20 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 20 N C 2.076 177.510 175.510 -0.127 0.000 1.029 20 N CA 1.033 54.035 53.050 -0.081 0.000 0.848 20 N CB -0.678 37.753 38.487 -0.094 0.000 1.007 20 N HN 0.299 nan 8.380 nan 0.000 0.423 21 L N 0.785 121.942 121.223 -0.111 0.000 2.042 21 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 21 L C 2.607 179.425 176.870 -0.086 0.000 1.076 21 L CA 1.189 55.956 54.840 -0.121 0.000 0.749 21 L CB -0.279 41.722 42.059 -0.097 0.000 0.893 21 L HN 0.112 nan 8.230 nan 0.000 0.432 22 R N 0.753 121.223 120.500 -0.050 0.000 2.066 22 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 22 R C 1.807 178.059 176.300 -0.080 0.000 1.131 22 R CA 2.049 58.122 56.100 -0.045 0.000 0.955 22 R CB -0.683 29.602 30.300 -0.026 0.000 0.851 22 R HN 0.390 nan 8.270 nan 0.000 0.432 23 N N -0.461 118.172 118.700 -0.112 0.000 2.309 23 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 23 N C 1.081 176.530 175.510 -0.101 0.000 1.018 23 N CA 0.842 53.823 53.050 -0.116 0.000 0.876 23 N CB -0.055 38.350 38.487 -0.136 0.000 0.972 23 N HN 0.073 nan 8.380 nan 0.000 0.434 24 L N -0.128 121.020 121.223 -0.125 0.000 2.131 24 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 24 L C 0.469 177.281 176.870 -0.097 0.000 1.087 24 L CA 1.386 56.140 54.840 -0.142 0.000 0.767 24 L CB -0.058 41.855 42.059 -0.244 0.000 0.917 24 L HN 0.183 nan 8.230 nan 0.000 0.441 25 M N -0.991 118.560 119.600 -0.081 0.000 1.988 25 M HA 0.243 4.723 4.480 -0.000 0.000 0.243 25 M C -1.884 174.399 176.300 -0.030 0.000 0.897 25 M CA -1.456 53.814 55.300 -0.050 0.000 0.935 25 M CB 1.655 34.222 32.600 -0.054 0.000 1.956 25 M HN -0.178 nan 8.290 nan 0.000 0.389 26 P HA -0.137 nan 4.420 nan 0.000 0.217 26 P C 0.122 177.423 177.300 0.002 0.000 1.148 26 P CA 1.384 64.476 63.100 -0.013 0.000 0.828 26 P CB 0.215 31.907 31.700 -0.013 0.000 0.783 27 D N -1.646 118.758 120.400 0.007 0.000 2.349 27 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 27 D C 0.830 177.149 176.300 0.032 0.000 1.063 27 D CA -0.038 53.972 54.000 0.018 0.000 0.847 27 D CB -0.038 40.772 40.800 0.017 0.000 0.933 27 D HN 0.197 nan 8.370 nan 0.000 0.513 28 L N 1.296 122.539 121.223 0.033 0.000 2.485 28 L HA -0.002 4.338 4.340 -0.000 0.000 0.275 28 L C 0.488 177.410 176.870 0.085 0.000 1.207 28 L CA 0.357 55.232 54.840 0.058 0.000 0.855 28 L CB 0.556 42.636 42.059 0.035 0.000 1.114 28 L HN -0.329 nan 8.230 nan 0.000 0.485 29 K N 5.869 126.349 120.400 0.134 0.000 2.276 29 K HA 0.455 4.775 4.320 -0.000 0.000 0.285 29 K C -0.923 175.853 176.600 0.293 0.000 1.062 29 K CA -0.055 56.337 56.287 0.175 0.000 0.918 29 K CB 0.887 33.467 32.500 0.133 0.000 1.055 29 K HN 0.428 nan 8.250 nan 0.000 0.477 30 I N 2.096 122.802 120.570 0.226 0.000 2.439 30 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 30 I C -0.248 176.001 176.117 0.220 0.000 1.021 30 I CA -0.616 60.806 61.300 0.204 0.000 1.091 30 I CB 2.201 40.279 38.000 0.129 0.000 1.242 30 I HN 0.451 nan 8.210 nan 0.000 0.439 31 T N 7.376 122.075 114.554 0.243 0.000 2.792 31 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 31 T C -1.092 173.696 174.700 0.147 0.000 0.990 31 T CA -0.429 61.802 62.100 0.218 0.000 0.960 31 T CB 0.944 69.993 68.868 0.302 0.000 0.939 31 T HN 0.457 nan 8.240 nan 0.000 0.439 32 L N 6.954 128.283 121.223 0.178 0.000 2.280 32 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 32 L C -0.924 176.031 176.870 0.141 0.000 1.023 32 L CA -0.791 54.159 54.840 0.184 0.000 0.819 32 L CB 0.709 42.924 42.059 0.261 0.000 1.212 32 L HN 0.670 nan 8.230 nan 0.000 0.420 33 I N 4.126 124.727 120.570 0.051 0.000 2.359 33 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 33 I C 0.010 176.126 176.117 -0.000 0.000 0.987 33 I CA -0.148 61.119 61.300 -0.056 0.000 1.225 33 I CB 1.708 39.681 38.000 -0.045 0.000 1.366 33 I HN 0.520 nan 8.210 nan 0.000 0.466 34 S N 3.070 118.734 115.700 -0.059 0.000 2.546 34 S HA 0.215 4.685 4.470 -0.000 0.000 0.272 34 S C 0.265 174.864 174.600 -0.001 0.000 1.140 34 S CA -0.765 57.471 58.200 0.061 0.000 0.920 34 S CB 1.269 64.637 63.200 0.281 0.000 1.083 34 S HN 0.755 nan 8.310 nan 0.000 0.476 35 D N 3.173 123.573 120.400 0.001 0.000 2.183 35 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 35 D C 0.407 176.717 176.300 0.016 0.000 0.969 35 D CA 0.821 54.817 54.000 -0.007 0.000 0.842 35 D CB -0.051 40.743 40.800 -0.011 0.000 0.957 35 D HN 0.372 nan 8.370 nan 0.000 0.484 36 R N 1.014 121.511 120.500 -0.005 0.000 2.349 36 R HA 0.250 4.590 4.340 -0.000 0.000 0.299 36 R C -1.663 174.682 176.300 0.074 0.000 1.027 36 R CA -1.473 54.579 56.100 -0.081 0.000 0.958 36 R CB 1.231 31.275 30.300 -0.427 0.000 1.047 36 R HN 0.067 nan 8.270 nan 0.000 0.468 37 P HA -0.073 nan 4.420 nan 0.000 0.245 37 P C -0.957 176.505 177.300 0.269 0.000 1.212 37 P CA 0.859 64.166 63.100 0.344 0.000 0.774 37 P CB 0.079 31.976 31.700 0.328 0.000 0.999 38 Y N -2.346 118.066 120.300 0.187 0.000 2.570 38 Y HA 0.655 5.205 4.550 -0.000 0.000 0.345 38 Y C -0.769 175.235 175.900 0.174 0.000 1.014 38 Y CA -2.575 55.615 58.100 0.150 0.000 1.063 38 Y CB 0.502 39.079 38.460 0.195 0.000 1.272 38 Y HN -0.265 nan 8.280 nan 0.000 0.477 39 F N 2.318 122.364 119.950 0.160 0.000 2.410 39 F HA 0.747 5.274 4.527 -0.000 0.000 0.348 39 F C 0.187 176.213 175.800 0.378 0.000 1.106 39 F CA -0.531 57.557 58.000 0.146 0.000 1.163 39 F CB 0.865 39.911 39.000 0.077 0.000 1.129 39 F HN 0.834 nan 8.300 nan 0.000 0.516 40 G N 5.790 114.305 108.800 -0.475 0.000 2.368 40 G HA2 0.327 4.287 3.960 -0.000 0.000 0.320 40 G HA3 0.327 4.287 3.960 -0.000 0.000 0.320 40 G C -1.620 172.790 174.900 -0.816 0.000 1.158 40 G CA -0.612 44.396 45.100 -0.153 0.000 0.912 40 G HN 0.690 nan 8.290 nan 0.000 0.456 41 F N 3.952 123.568 119.950 -0.557 0.000 2.600 41 F HA 0.225 4.752 4.527 -0.000 0.000 0.345 41 F C 1.835 177.225 175.800 -0.684 0.000 1.271 41 F CA -0.484 57.264 58.000 -0.421 0.000 1.138 41 F CB 0.054 39.060 39.000 0.011 0.000 1.449 41 F HN 0.467 nan 8.300 nan 0.000 0.645 42 T N 4.772 118.532 114.554 -1.324 0.000 2.685 42 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 42 T C -0.709 173.342 174.700 -1.083 0.000 1.034 42 T CA 1.601 62.678 62.100 -1.704 0.000 1.149 42 T CB -1.047 67.271 68.868 -0.917 0.000 0.860 42 T HN 0.383 nan 8.240 nan 0.000 0.449 43 P HA 0.134 nan 4.420 nan 0.000 0.228 43 P C 0.798 178.021 177.300 -0.128 0.000 1.151 43 P CA 0.747 63.528 63.100 -0.533 0.000 0.770 43 P CB -0.175 31.145 31.700 -0.633 0.000 0.786 44 A N -2.396 120.361 122.820 -0.105 0.000 2.387 44 A HA 0.144 4.464 4.320 -0.000 0.000 0.234 44 A C 1.251 179.137 177.584 0.504 0.000 1.253 44 A CA -0.125 52.089 52.037 0.294 0.000 0.894 44 A CB -0.998 18.208 19.000 0.342 0.000 0.963 44 A HN -0.036 nan 8.150 nan 0.000 0.508 45 F N 0.881 120.944 119.950 0.187 0.000 2.186 45 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 45 F C -0.526 175.375 175.800 0.170 0.000 1.090 45 F CA 0.670 58.767 58.000 0.161 0.000 1.307 45 F CB -1.919 37.138 39.000 0.095 0.000 1.019 45 F HN 0.189 nan 8.300 nan 0.000 0.489 46 P HA -0.128 nan 4.420 nan 0.000 0.217 46 P C 1.120 178.479 177.300 0.099 0.000 1.150 46 P CA 1.739 64.972 63.100 0.220 0.000 0.832 46 P CB -0.163 31.617 31.700 0.133 0.000 0.787 47 H N -1.338 117.842 119.070 0.183 0.000 2.357 47 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 47 H C 1.831 177.251 175.328 0.154 0.000 1.082 47 H CA 0.902 57.045 56.048 0.157 0.000 1.342 47 H CB -1.196 28.763 29.762 0.328 0.000 1.389 47 H HN -0.010 nan 8.280 nan 0.000 0.511 48 L N 0.734 122.171 121.223 0.356 0.000 2.042 48 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 48 L C 2.316 179.289 176.870 0.171 0.000 1.076 48 L CA 1.783 56.784 54.840 0.267 0.000 0.749 48 L CB -0.823 41.401 42.059 0.276 0.000 0.893 48 L HN 0.287 nan 8.230 nan 0.000 0.432 49 A N -1.336 121.578 122.820 0.157 0.000 1.969 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 49 A C 2.058 179.717 177.584 0.126 0.000 1.169 49 A CA 1.691 53.819 52.037 0.151 0.000 0.635 49 A CB -0.462 18.645 19.000 0.178 0.000 0.810 49 A HN 0.457 nan 8.150 nan 0.000 0.445 50 M N -1.287 118.275 119.600 -0.063 0.000 2.595 50 M HA 0.120 4.600 4.480 -0.000 0.000 0.248 50 M C 1.476 177.666 176.300 -0.183 0.000 1.119 50 M CA 0.793 55.860 55.300 -0.389 0.000 1.079 50 M CB -1.039 30.740 32.600 -1.368 0.000 1.472 50 M HN 0.760 nan 8.290 nan 0.000 0.501 51 G N -0.672 108.163 108.800 0.059 0.000 2.147 51 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 51 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 51 G C 0.199 175.360 174.900 0.435 0.000 1.005 51 G CA 0.180 45.421 45.100 0.234 0.000 0.713 51 G HN 0.532 nan 8.290 nan 0.000 0.515 52 W N 0.088 121.511 121.300 0.205 0.000 3.290 52 W HA 0.460 5.120 4.660 -0.000 0.000 0.287 52 W C 1.077 177.715 176.519 0.199 0.000 1.288 52 W CA -0.436 57.032 57.345 0.204 0.000 1.725 52 W CB 0.008 29.615 29.460 0.245 0.000 1.103 52 W HN 0.126 nan 8.180 nan 0.000 0.670 53 R N 0.230 120.968 120.500 0.397 0.000 2.808 53 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 53 R C -0.383 176.055 176.300 0.231 0.000 0.995 53 R CA -1.040 55.232 56.100 0.286 0.000 0.917 53 R CB 1.787 32.261 30.300 0.290 0.000 1.217 53 R HN -0.126 nan 8.270 nan 0.000 0.471 54 K N 0.917 121.426 120.400 0.182 0.000 2.130 54 K HA 0.233 4.553 4.320 -0.000 0.000 0.268 54 K C 0.887 177.588 176.600 0.169 0.000 0.983 54 K CA -0.380 56.007 56.287 0.168 0.000 0.893 54 K CB 1.133 33.710 32.500 0.128 0.000 1.066 54 K HN 0.414 nan 8.250 nan 0.000 0.450 55 F N 3.486 123.463 119.950 0.045 0.000 2.120 55 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 55 F C 2.118 177.916 175.800 -0.003 0.000 1.095 55 F CA 1.948 59.949 58.000 0.001 0.000 1.249 55 F CB 0.159 39.112 39.000 -0.079 0.000 0.995 55 F HN 0.726 nan 8.300 nan 0.000 0.480 56 E N -0.724 119.446 120.200 -0.050 0.000 2.265 56 E HA -0.232 4.117 4.350 -0.000 0.000 0.196 56 E C 1.070 177.598 176.600 -0.120 0.000 0.996 56 E CA 1.508 57.832 56.400 -0.127 0.000 0.832 56 E CB -0.591 29.122 29.700 0.021 0.000 0.756 56 E HN 0.448 nan 8.360 nan 0.000 0.491 57 D N 1.248 121.615 120.400 -0.055 0.000 2.347 57 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 57 D C 1.699 177.991 176.300 -0.013 0.000 0.985 57 D CA 0.689 54.682 54.000 -0.012 0.000 0.879 57 D CB 0.229 41.052 40.800 0.038 0.000 0.919 57 D HN 0.558 nan 8.370 nan 0.000 0.526 58 I N -2.205 118.336 120.570 -0.047 0.000 3.833 58 I HA 0.277 4.447 4.170 -0.000 0.000 0.328 58 I C -0.247 175.869 176.117 -0.002 0.000 1.554 58 I CA -0.471 60.861 61.300 0.052 0.000 1.116 58 I CB 0.461 38.580 38.000 0.199 0.000 1.182 58 I HN -0.241 nan 8.210 nan 0.000 0.459 59 S N 0.054 115.649 115.700 -0.174 0.000 2.588 59 S HA 0.844 5.314 4.470 -0.000 0.000 0.275 59 S C -0.808 173.790 174.600 -0.003 0.000 1.130 59 S CA -0.648 57.447 58.200 -0.175 0.000 0.855 59 S CB 2.580 65.262 63.200 -0.863 0.000 1.116 59 S HN 0.022 nan 8.310 nan 0.000 0.472 60 V N 1.972 122.000 119.914 0.189 0.000 2.524 60 V HA 0.481 4.600 4.120 -0.000 0.000 0.297 60 V C -2.804 173.397 176.094 0.179 0.000 1.035 60 V CA -1.896 60.500 62.300 0.161 0.000 0.867 60 V CB 1.658 33.588 31.823 0.178 0.000 1.004 60 V HN 0.793 nan 8.190 nan 0.000 0.426 61 P HA 0.240 nan 4.420 nan 0.000 0.267 61 P C 0.633 177.924 177.300 -0.015 0.000 1.205 61 P CA 0.189 63.349 63.100 0.100 0.000 0.765 61 P CB 0.793 32.540 31.700 0.078 0.000 0.828 62 L N 2.713 123.846 121.223 -0.150 0.000 2.253 62 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 62 L C 2.338 178.933 176.870 -0.459 0.000 1.078 62 L CA 1.064 55.633 54.840 -0.452 0.000 0.805 62 L CB -0.781 40.682 42.059 -0.994 0.000 0.963 62 L HN 0.361 nan 8.230 nan 0.000 0.459 63 A N 1.275 123.943 122.820 -0.253 0.000 1.883 63 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 63 A C -0.135 177.449 177.584 -0.001 0.000 1.186 63 A CA 1.821 53.891 52.037 0.054 0.000 0.624 63 A CB -1.815 17.322 19.000 0.229 0.000 0.822 63 A HN 0.311 nan 8.150 nan 0.000 0.444 64 P HA 0.018 nan 4.420 nan 0.000 0.229 64 P C 1.314 178.542 177.300 -0.121 0.000 1.160 64 P CA 0.410 63.478 63.100 -0.053 0.000 0.777 64 P CB 0.101 31.780 31.700 -0.035 0.000 0.814 65 L N -1.070 120.068 121.223 -0.143 0.000 2.185 65 L HA 0.103 4.443 4.340 -0.000 0.000 0.198 65 L C 2.167 178.846 176.870 -0.318 0.000 1.079 65 L CA 1.327 56.042 54.840 -0.208 0.000 0.780 65 L CB -1.160 40.848 42.059 -0.086 0.000 0.955 65 L HN -0.231 nan 8.230 nan 0.000 0.462 66 L N 0.155 121.288 121.223 -0.149 0.000 2.079 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 66 L C -0.373 176.435 176.870 -0.103 0.000 1.081 66 L CA 1.184 56.007 54.840 -0.028 0.000 0.752 66 L CB -1.915 40.185 42.059 0.069 0.000 0.896 66 L HN 0.266 nan 8.230 nan 0.000 0.433 67 P HA -0.177 nan 4.420 nan 0.000 0.221 67 P C 1.219 178.380 177.300 -0.232 0.000 1.145 67 P CA 1.270 64.304 63.100 -0.111 0.000 0.795 67 P CB -0.018 31.638 31.700 -0.072 0.000 0.775 68 K N -1.483 118.632 120.400 -0.475 0.000 2.283 68 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 68 K C 0.418 176.644 176.600 -0.624 0.000 1.048 68 K CA 1.042 56.943 56.287 -0.643 0.000 0.948 68 K CB -0.269 31.674 32.500 -0.928 0.000 0.742 68 K HN 0.235 nan 8.250 nan 0.000 0.458 69 F N 0.568 120.446 119.950 -0.121 0.000 2.772 69 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 69 F C -0.417 175.333 175.800 -0.083 0.000 1.136 69 F CA -1.029 56.880 58.000 -0.153 0.000 1.322 69 F CB -0.921 37.908 39.000 -0.284 0.000 0.967 69 F HN -0.014 nan 8.300 nan 0.000 0.513 70 N N 0.778 119.490 118.700 0.020 0.000 2.735 70 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 70 N C -0.684 174.869 175.510 0.071 0.000 1.083 70 N CA 0.268 53.337 53.050 0.031 0.000 0.703 70 N CB -1.296 37.208 38.487 0.028 0.000 1.005 70 N HN 0.336 nan 8.380 nan 0.000 0.550 71 I N 0.684 121.312 120.570 0.096 0.000 2.362 71 I HA 0.128 4.297 4.170 -0.000 0.000 0.289 71 I C 0.600 176.804 176.117 0.144 0.000 0.994 71 I CA -0.576 60.809 61.300 0.142 0.000 1.158 71 I CB 1.455 39.580 38.000 0.207 0.000 1.315 71 I HN 0.114 nan 8.210 nan 0.000 0.451 72 E N 6.754 127.043 120.200 0.148 0.000 2.257 72 E HA 0.121 4.471 4.350 -0.000 0.000 0.278 72 E C -1.443 175.293 176.600 0.226 0.000 1.049 72 E CA -0.292 56.197 56.400 0.150 0.000 0.876 72 E CB 0.769 30.536 29.700 0.111 0.000 1.035 72 E HN 0.474 nan 8.360 nan 0.000 0.419 73 F N 6.216 126.198 119.950 0.052 0.000 2.388 73 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 73 F C -0.706 175.122 175.800 0.046 0.000 1.122 73 F CA -0.869 57.163 58.000 0.054 0.000 1.056 73 F CB 0.627 39.658 39.000 0.052 0.000 1.155 73 F HN 0.388 nan 8.300 nan 0.000 0.461 74 I N 5.844 126.116 120.570 -0.498 0.000 2.307 74 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 74 I C -0.179 175.423 176.117 -0.859 0.000 1.021 74 I CA -0.567 60.437 61.300 -0.493 0.000 1.224 74 I CB 0.929 38.803 38.000 -0.210 0.000 1.376 74 I HN 0.525 nan 8.210 nan 0.000 0.470 75 N N 6.982 125.209 118.700 -0.788 0.000 3.245 75 N HA 0.154 4.894 4.740 -0.000 0.000 0.296 75 N C -0.755 174.619 175.510 -0.228 0.000 1.254 75 N CA 0.184 52.904 53.050 -0.551 0.000 1.190 75 N CB 0.070 38.433 38.487 -0.208 0.000 1.460 75 N HN 0.569 nan 8.380 nan 0.000 0.538 76 E N -0.077 120.000 120.200 -0.205 0.000 2.393 76 E HA 0.198 4.548 4.350 -0.000 0.000 0.273 76 E C -0.992 175.563 176.600 -0.074 0.000 0.918 76 E CA -0.990 55.348 56.400 -0.103 0.000 0.773 76 E CB 1.980 31.628 29.700 -0.086 0.000 1.275 76 E HN 0.146 nan 8.360 nan 0.000 0.451 77 K N 1.208 121.583 120.400 -0.042 0.000 2.339 77 K HA 0.358 4.678 4.320 -0.000 0.000 0.286 77 K C -0.691 175.895 176.600 -0.024 0.000 1.050 77 K CA -0.202 56.069 56.287 -0.027 0.000 0.956 77 K CB 0.664 33.155 32.500 -0.015 0.000 0.990 77 K HN 0.555 nan 8.250 nan 0.000 0.475 78 A N 4.101 126.909 122.820 -0.020 0.000 2.451 78 A HA 0.048 4.368 4.320 -0.000 0.000 0.266 78 A C 0.647 178.227 177.584 -0.007 0.000 1.119 78 A CA -0.211 51.819 52.037 -0.012 0.000 0.786 78 A CB 0.533 19.527 19.000 -0.010 0.000 1.061 78 A HN 1.022 nan 8.150 nan 0.000 0.503 79 E N 1.789 121.986 120.200 -0.004 0.000 2.162 79 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 79 E C 0.610 177.210 176.600 0.000 0.000 0.953 79 E CA 1.172 57.571 56.400 -0.002 0.000 0.849 79 E CB 0.249 29.948 29.700 -0.002 0.000 0.810 79 E HN 0.792 nan 8.360 nan 0.000 0.470 80 S N -1.064 114.637 115.700 0.003 0.000 2.607 80 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 80 S C -0.786 173.820 174.600 0.010 0.000 1.148 80 S CA -1.014 57.188 58.200 0.003 0.000 0.833 80 S CB 1.279 64.480 63.200 0.001 0.000 1.130 80 S HN 0.092 nan 8.310 nan 0.000 0.470 81 I N 1.554 122.127 120.570 0.005 0.000 2.478 81 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 81 I C -1.375 174.733 176.117 -0.015 0.000 1.042 81 I CA -0.379 60.931 61.300 0.016 0.000 1.067 81 I CB 2.012 40.014 38.000 0.003 0.000 1.233 81 I HN 0.664 nan 8.210 nan 0.000 0.431 82 D N 8.884 129.275 120.400 -0.015 0.000 2.454 82 D HA 0.287 4.927 4.640 -0.000 0.000 0.225 82 D C -1.745 174.483 176.300 -0.121 0.000 1.081 82 D CA -2.272 51.690 54.000 -0.064 0.000 0.864 82 D CB 1.876 42.645 40.800 -0.051 0.000 1.040 82 D HN 0.180 nan 8.370 nan 0.000 0.517 83 P HA -0.045 nan 4.420 nan 0.000 0.220 83 P C 0.746 177.814 177.300 -0.386 0.000 1.152 83 P CA 0.604 63.395 63.100 -0.515 0.000 0.812 83 P CB 0.736 31.645 31.700 -1.317 0.000 0.792 84 D N 0.163 120.453 120.400 -0.183 0.000 2.178 84 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 84 D C 1.840 178.118 176.300 -0.037 0.000 0.974 84 D CA 1.271 55.291 54.000 0.033 0.000 0.841 84 D CB -0.027 40.820 40.800 0.078 0.000 0.953 84 D HN 0.161 nan 8.370 nan 0.000 0.478 85 A N 0.553 123.316 122.820 -0.095 0.000 2.132 85 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 85 A C 0.506 177.949 177.584 -0.234 0.000 1.154 85 A CA 0.043 52.008 52.037 -0.121 0.000 0.753 85 A CB 0.098 19.042 19.000 -0.093 0.000 0.826 85 A HN 0.095 nan 8.150 nan 0.000 0.469 86 N N 0.271 118.761 118.700 -0.351 0.000 2.756 86 N HA -0.111 4.628 4.740 -0.000 0.000 0.248 86 N C -0.685 174.252 175.510 -0.955 0.000 1.062 86 N CA 1.495 54.011 53.050 -0.889 0.000 0.696 86 N CB -1.798 36.217 38.487 -0.787 0.000 0.946 86 N HN 0.441 nan 8.380 nan 0.000 0.548 87 T N -0.380 113.953 114.554 -0.368 0.000 2.876 87 T HA 0.625 4.975 4.350 -0.000 0.000 0.289 87 T C 0.053 174.836 174.700 0.138 0.000 1.014 87 T CA -0.505 61.541 62.100 -0.090 0.000 0.986 87 T CB 2.836 71.662 68.868 -0.071 0.000 1.021 87 T HN -0.073 nan 8.240 nan 0.000 0.458 88 V N 2.755 122.769 119.914 0.168 0.000 2.487 88 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 88 V C -0.049 176.081 176.094 0.061 0.000 1.028 88 V CA -0.769 61.602 62.300 0.118 0.000 0.860 88 V CB 1.923 33.815 31.823 0.114 0.000 0.991 88 V HN 1.006 nan 8.190 nan 0.000 0.427 89 T N 3.221 117.795 114.554 0.034 0.000 2.758 89 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 89 T C 0.422 175.127 174.700 0.009 0.000 0.981 89 T CA -0.419 61.692 62.100 0.017 0.000 0.965 89 T CB 1.271 70.144 68.868 0.009 0.000 0.927 89 T HN 0.917 nan 8.240 nan 0.000 0.448 90 T N 0.848 115.404 114.554 0.003 0.000 2.754 90 T HA 0.190 4.540 4.350 -0.000 0.000 0.286 90 T C 1.405 176.100 174.700 -0.008 0.000 0.997 90 T CA -0.637 61.458 62.100 -0.008 0.000 0.982 90 T CB 0.820 69.677 68.868 -0.019 0.000 1.027 90 T HN 0.577 nan 8.240 nan 0.000 0.529 91 Q N 0.144 119.937 119.800 -0.012 0.000 2.124 91 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 91 Q C 2.274 178.269 176.000 -0.008 0.000 0.977 91 Q CA 1.841 57.639 55.803 -0.009 0.000 0.850 91 Q CB -0.394 28.338 28.738 -0.010 0.000 0.901 91 Q HN 0.907 nan 8.270 nan 0.000 0.429 92 S N -1.910 113.783 115.700 -0.011 0.000 2.481 92 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 92 S C 1.362 175.958 174.600 -0.006 0.000 0.996 92 S CA 0.792 58.986 58.200 -0.009 0.000 0.942 92 S CB 0.408 63.601 63.200 -0.012 0.000 0.768 92 S HN 0.643 nan 8.310 nan 0.000 0.520 93 G N 0.815 109.612 108.800 -0.005 0.000 2.184 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 93 G C -0.063 174.836 174.900 -0.001 0.000 0.995 93 G CA -0.062 45.036 45.100 -0.003 0.000 0.651 93 G HN 0.688 nan 8.290 nan 0.000 0.511 94 K N 1.415 121.814 120.400 -0.002 0.000 2.436 94 K HA 0.329 4.649 4.320 -0.000 0.000 0.282 94 K C 0.143 176.749 176.600 0.009 0.000 1.044 94 K CA 0.172 56.459 56.287 0.002 0.000 1.028 94 K CB 0.146 32.644 32.500 -0.002 0.000 0.919 94 K HN 0.199 nan 8.250 nan 0.000 0.474 95 K N 5.116 125.523 120.400 0.012 0.000 2.234 95 K HA 0.306 4.625 4.320 -0.000 0.000 0.277 95 K C -0.621 175.999 176.600 0.034 0.000 1.038 95 K CA -0.484 55.814 56.287 0.018 0.000 0.888 95 K CB 1.020 33.524 32.500 0.006 0.000 1.091 95 K HN 0.499 nan 8.250 nan 0.000 0.467 96 I N 3.185 123.791 120.570 0.059 0.000 2.382 96 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 96 I C -0.014 176.175 176.117 0.121 0.000 1.007 96 I CA -0.478 60.885 61.300 0.106 0.000 1.142 96 I CB 1.478 39.556 38.000 0.129 0.000 1.289 96 I HN 0.442 nan 8.210 nan 0.000 0.453 97 E N 6.004 126.263 120.200 0.098 0.000 2.354 97 E HA 0.308 4.658 4.350 -0.000 0.000 0.269 97 E C -1.331 175.353 176.600 0.140 0.000 1.036 97 E CA -0.245 56.167 56.400 0.021 0.000 0.876 97 E CB 1.054 30.753 29.700 -0.001 0.000 1.009 97 E HN 0.512 nan 8.360 nan 0.000 0.416 98 Y N -0.828 119.485 120.300 0.021 0.000 2.553 98 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 98 Y C -0.022 175.845 175.900 -0.054 0.000 1.019 98 Y CA -1.048 57.016 58.100 -0.059 0.000 1.032 98 Y CB 1.181 39.562 38.460 -0.132 0.000 1.284 98 Y HN 0.282 nan 8.280 nan 0.000 0.466 99 D N 0.773 121.271 120.400 0.163 0.000 2.216 99 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 99 D C -0.694 175.471 176.300 -0.225 0.000 0.960 99 D CA 1.507 55.467 54.000 -0.067 0.000 0.861 99 D CB 0.258 41.022 40.800 -0.060 0.000 0.985 99 D HN 0.507 nan 8.370 nan 0.000 0.493 100 Y N -0.323 120.158 120.300 0.301 0.000 2.492 100 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 100 Y C -0.655 175.185 175.900 -0.100 0.000 0.997 100 Y CA -1.186 57.038 58.100 0.205 0.000 1.025 100 Y CB 2.097 40.650 38.460 0.154 0.000 1.263 100 Y HN -0.276 nan 8.280 nan 0.000 0.454 101 L N 3.045 124.184 121.223 -0.139 0.000 2.362 101 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 101 L C -1.629 175.206 176.870 -0.059 0.000 0.998 101 L CA -0.683 53.888 54.840 -0.448 0.000 0.820 101 L CB 1.708 43.097 42.059 -1.117 0.000 1.270 101 L HN 0.448 nan 8.230 nan 0.000 0.415 102 V N 6.757 126.640 119.914 -0.051 0.000 2.334 102 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 102 V C 0.195 176.290 176.094 0.001 0.000 1.016 102 V CA -0.381 61.940 62.300 0.034 0.000 0.832 102 V CB 1.125 32.954 31.823 0.010 0.000 0.999 102 V HN 0.601 nan 8.190 nan 0.000 0.439 103 I N 4.434 125.021 120.570 0.028 0.000 2.322 103 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 103 I C 0.741 176.879 176.117 0.035 0.000 1.060 103 I CA 0.135 61.444 61.300 0.015 0.000 1.309 103 I CB 1.099 39.107 38.000 0.013 0.000 1.415 103 I HN 0.679 nan 8.210 nan 0.000 0.492 104 A N 3.741 126.571 122.820 0.018 0.000 2.992 104 A HA 0.231 4.551 4.320 -0.000 0.000 0.263 104 A C 1.063 178.649 177.584 0.003 0.000 0.928 104 A CA -0.338 51.709 52.037 0.018 0.000 1.061 104 A CB -0.353 18.658 19.000 0.019 0.000 1.173 104 A HN 0.733 nan 8.150 nan 0.000 0.482 105 T N -3.001 111.549 114.554 -0.007 0.000 3.085 105 T HA 0.403 4.753 4.350 -0.000 0.000 0.263 105 T C 1.376 176.047 174.700 -0.049 0.000 1.127 105 T CA 1.089 63.177 62.100 -0.021 0.000 1.103 105 T CB -0.326 68.529 68.868 -0.021 0.000 0.921 105 T HN 2.060 nan 8.240 nan 0.000 0.510 106 G N 2.350 111.111 108.800 -0.065 0.000 2.598 106 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.244 106 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.244 106 G C -2.883 171.896 174.900 -0.202 0.000 1.302 106 G CA -0.464 44.556 45.100 -0.132 0.000 0.903 106 G HN 0.570 nan 8.290 nan 0.000 0.575 107 P HA 0.368 nan 4.420 nan 0.000 0.288 107 P C -0.827 176.309 177.300 -0.274 0.000 1.267 107 P CA -0.416 62.378 63.100 -0.509 0.000 0.815 107 P CB 1.571 32.431 31.700 -1.400 0.000 0.989 108 K N 3.907 124.218 120.400 -0.148 0.000 2.258 108 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 108 K C -0.373 176.195 176.600 -0.053 0.000 1.051 108 K CA -0.592 55.653 56.287 -0.070 0.000 0.923 108 K CB 0.296 32.780 32.500 -0.027 0.000 1.046 108 K HN 0.516 nan 8.250 nan 0.000 0.474 109 L N 4.559 125.735 121.223 -0.078 0.000 2.319 109 L HA 0.261 4.601 4.340 -0.000 0.000 0.280 109 L C -0.369 176.301 176.870 -0.334 0.000 1.099 109 L CA -0.891 53.819 54.840 -0.216 0.000 0.828 109 L CB 1.304 43.148 42.059 -0.358 0.000 1.150 109 L HN 0.283 nan 8.230 nan 0.000 0.442 110 V N 4.116 123.815 119.914 -0.359 0.000 2.326 110 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 110 V C -0.255 175.615 176.094 -0.373 0.000 1.015 110 V CA -0.354 61.787 62.300 -0.265 0.000 0.823 110 V CB 0.923 32.683 31.823 -0.105 0.000 1.009 110 V HN 0.417 nan 8.190 nan 0.000 0.436 111 F N 3.410 123.341 119.950 -0.033 0.000 2.605 111 F HA 0.341 4.868 4.527 -0.000 0.000 0.352 111 F C 1.713 177.473 175.800 -0.067 0.000 1.236 111 F CA -0.276 57.686 58.000 -0.063 0.000 1.267 111 F CB 0.209 39.165 39.000 -0.073 0.000 1.632 111 F HN 0.578 nan 8.300 nan 0.000 0.639 112 G N 1.387 110.194 108.800 0.012 0.000 2.432 112 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.219 112 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.219 112 G C 0.963 175.850 174.900 -0.022 0.000 1.135 112 G CA 0.434 45.527 45.100 -0.012 0.000 0.767 112 G HN 0.631 nan 8.290 nan 0.000 0.550 113 A N 0.240 123.032 122.820 -0.047 0.000 2.462 113 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 113 A C 0.296 177.841 177.584 -0.065 0.000 1.076 113 A CA -0.318 51.666 52.037 -0.088 0.000 0.773 113 A CB 0.227 19.116 19.000 -0.185 0.000 1.010 113 A HN 0.383 nan 8.150 nan 0.000 0.493 114 E N 1.186 121.345 120.200 -0.067 0.000 2.406 114 E HA 0.354 4.704 4.350 -0.000 0.000 0.258 114 E C 1.198 177.755 176.600 -0.072 0.000 1.043 114 E CA 1.109 57.475 56.400 -0.056 0.000 0.929 114 E CB -0.136 29.533 29.700 -0.051 0.000 0.969 114 E HN 1.403 nan 8.360 nan 0.000 0.462 115 G N 3.658 112.419 108.800 -0.066 0.000 2.157 115 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.248 115 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.248 115 G C 0.768 175.603 174.900 -0.109 0.000 0.979 115 G CA 0.546 45.596 45.100 -0.082 0.000 0.650 115 G HN 0.651 nan 8.290 nan 0.000 0.529 116 Q N -0.031 119.709 119.800 -0.100 0.000 2.020 116 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 116 Q C 2.220 178.090 176.000 -0.217 0.000 0.982 116 Q CA 1.948 57.687 55.803 -0.107 0.000 0.838 116 Q CB -0.211 28.527 28.738 0.001 0.000 0.899 116 Q HN 0.708 nan 8.270 nan 0.000 0.423 117 E N -0.501 119.501 120.200 -0.330 0.000 2.118 117 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 117 E C 1.669 178.041 176.600 -0.379 0.000 0.992 117 E CA 1.495 57.493 56.400 -0.670 0.000 0.804 117 E CB 0.179 29.505 29.700 -0.623 0.000 0.741 117 E HN 0.360 nan 8.360 nan 0.000 0.458 118 E N 0.332 120.395 120.200 -0.227 0.000 2.016 118 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 118 E C 1.679 178.195 176.600 -0.140 0.000 0.985 118 E CA 1.315 57.622 56.400 -0.154 0.000 0.802 118 E CB -0.015 29.620 29.700 -0.108 0.000 0.762 118 E HN 0.205 nan 8.360 nan 0.000 0.448 119 N N -0.598 118.021 118.700 -0.136 0.000 2.388 119 N HA 0.078 4.818 4.740 -0.000 0.000 0.176 119 N C 0.595 176.020 175.510 -0.142 0.000 1.062 119 N CA 0.205 53.186 53.050 -0.116 0.000 0.895 119 N CB 0.437 38.866 38.487 -0.096 0.000 1.018 119 N HN -0.041 nan 8.380 nan 0.000 0.456 120 S N -0.351 115.250 115.700 -0.165 0.000 2.690 120 S HA 0.554 5.024 4.470 -0.000 0.000 0.285 120 S C 0.068 174.536 174.600 -0.220 0.000 1.135 120 S CA -0.457 57.635 58.200 -0.180 0.000 1.020 120 S CB 0.749 63.895 63.200 -0.090 0.000 1.159 120 S HN 0.343 nan 8.310 nan 0.000 0.534 121 T N -0.702 113.702 114.554 -0.249 0.000 2.916 121 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 121 T C -0.792 173.807 174.700 -0.168 0.000 1.064 121 T CA -0.599 61.374 62.100 -0.213 0.000 1.011 121 T CB 1.295 70.030 68.868 -0.222 0.000 1.152 121 T HN 0.863 nan 8.240 nan 0.000 0.510 122 S N 0.041 115.657 115.700 -0.139 0.000 2.607 122 S HA 0.621 5.091 4.470 -0.000 0.000 0.273 122 S C 0.114 174.666 174.600 -0.080 0.000 1.148 122 S CA -0.839 57.295 58.200 -0.111 0.000 0.833 122 S CB 1.133 64.315 63.200 -0.030 0.000 1.130 122 S HN 1.336 nan 8.310 nan 0.000 0.470 123 I N -2.583 117.949 120.570 -0.063 0.000 4.102 123 I HA 0.394 4.564 4.170 -0.000 0.000 0.325 123 I C 1.062 177.269 176.117 0.150 0.000 1.471 123 I CA -0.398 60.903 61.300 0.002 0.000 1.133 123 I CB -0.103 37.841 38.000 -0.094 0.000 1.184 123 I HN 0.575 nan 8.210 nan 0.000 0.451 124 C N 1.803 121.200 119.300 0.162 0.000 2.448 124 C HA 0.105 4.565 4.460 -0.000 0.000 0.280 124 C C 1.620 176.811 174.990 0.335 0.000 1.398 124 C CA 1.577 60.743 59.018 0.246 0.000 1.774 124 C CB -0.898 26.955 27.740 0.187 0.000 1.888 124 C HN 0.746 nan 8.230 nan 0.000 0.519 125 T N -3.584 111.099 114.554 0.214 0.000 2.916 125 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 125 T C 0.838 175.236 174.700 -0.504 0.000 1.055 125 T CA 0.051 62.155 62.100 0.007 0.000 1.009 125 T CB 1.628 70.557 68.868 0.103 0.000 1.118 125 T HN 0.076 nan 8.240 nan 0.000 0.497 126 A N 0.944 123.219 122.820 -0.910 0.000 1.908 126 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 126 A C 2.041 179.421 177.584 -0.340 0.000 1.181 126 A CA 2.028 53.617 52.037 -0.745 0.000 0.627 126 A CB -1.166 17.685 19.000 -0.249 0.000 0.818 126 A HN 0.941 nan 8.150 nan 0.000 0.445 127 E N -0.470 119.572 120.200 -0.264 0.000 2.058 127 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 127 E C 2.016 178.473 176.600 -0.238 0.000 0.997 127 E CA 1.649 57.889 56.400 -0.267 0.000 0.801 127 E CB -0.398 29.131 29.700 -0.284 0.000 0.746 127 E HN 0.724 nan 8.360 nan 0.000 0.450 128 H N -0.494 118.517 119.070 -0.100 0.000 2.389 128 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 128 H C 1.994 177.275 175.328 -0.077 0.000 1.081 128 H CA 1.300 57.308 56.048 -0.066 0.000 1.345 128 H CB -0.297 29.459 29.762 -0.009 0.000 1.393 128 H HN 0.229 nan 8.280 nan 0.000 0.520 129 A N 1.011 123.830 122.820 -0.002 0.000 1.933 129 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 129 A C 2.647 180.235 177.584 0.006 0.000 1.175 129 A CA 0.932 52.962 52.037 -0.012 0.000 0.628 129 A CB -0.768 18.198 19.000 -0.056 0.000 0.814 129 A HN 0.276 nan 8.150 nan 0.000 0.444 130 L N -0.803 120.398 121.223 -0.038 0.000 2.156 130 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 130 L C 2.568 179.435 176.870 -0.006 0.000 1.095 130 L CA 0.907 55.732 54.840 -0.024 0.000 0.770 130 L CB -0.401 41.607 42.059 -0.085 0.000 0.914 130 L HN 0.310 nan 8.230 nan 0.000 0.439 131 E N -0.213 119.980 120.200 -0.012 0.000 2.072 131 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 131 E C 2.197 178.825 176.600 0.046 0.000 0.985 131 E CA 1.546 57.951 56.400 0.008 0.000 0.801 131 E CB -0.300 29.404 29.700 0.006 0.000 0.750 131 E HN 0.404 nan 8.360 nan 0.000 0.452 132 T N 1.461 116.053 114.554 0.063 0.000 2.720 132 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 132 T C 1.866 176.659 174.700 0.155 0.000 1.037 132 T CA 1.762 63.935 62.100 0.122 0.000 1.144 132 T CB -0.171 68.742 68.868 0.075 0.000 0.864 132 T HN 0.086 nan 8.240 nan 0.000 0.444 133 Q N 1.512 121.376 119.800 0.106 0.000 2.084 133 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 133 Q C 2.038 178.073 176.000 0.059 0.000 0.978 133 Q CA 1.714 57.572 55.803 0.091 0.000 0.844 133 Q CB -0.263 28.532 28.738 0.095 0.000 0.898 133 Q HN 0.435 nan 8.270 nan 0.000 0.426 134 K N -0.054 120.378 120.400 0.054 0.000 2.063 134 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 134 K C 2.149 178.768 176.600 0.031 0.000 1.048 134 K CA 1.618 57.927 56.287 0.038 0.000 0.928 134 K CB -0.147 32.370 32.500 0.028 0.000 0.713 134 K HN 0.139 nan 8.250 nan 0.000 0.442 135 K N 1.092 121.536 120.400 0.074 0.000 2.155 135 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 135 K C 1.949 178.583 176.600 0.056 0.000 1.052 135 K CA 0.557 56.920 56.287 0.127 0.000 0.948 135 K CB 0.104 32.740 32.500 0.227 0.000 0.728 135 K HN 0.028 nan 8.250 nan 0.000 0.448 136 L N 0.504 121.671 121.223 -0.093 0.000 2.093 136 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 136 L C 2.497 178.857 176.870 -0.850 0.000 1.085 136 L CA 1.005 55.485 54.840 -0.601 0.000 0.755 136 L CB -0.264 41.502 42.059 -0.488 0.000 0.904 136 L HN 0.250 nan 8.230 nan 0.000 0.435 137 Q N 0.356 119.946 119.800 -0.350 0.000 2.124 137 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 137 Q C 1.952 177.895 176.000 -0.095 0.000 0.977 137 Q CA 1.563 57.296 55.803 -0.117 0.000 0.850 137 Q CB 0.010 28.778 28.738 0.049 0.000 0.901 137 Q HN 0.452 nan 8.270 nan 0.000 0.429 138 E N -0.705 119.438 120.200 -0.095 0.000 2.150 138 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 138 E C 1.744 178.305 176.600 -0.065 0.000 0.985 138 E CA 0.781 57.157 56.400 -0.039 0.000 0.814 138 E CB -0.092 29.609 29.700 0.002 0.000 0.752 138 E HN 0.260 nan 8.360 nan 0.000 0.466 139 L N 0.176 121.285 121.223 -0.190 0.000 2.072 139 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 139 L C 1.824 178.630 176.870 -0.107 0.000 1.079 139 L CA 1.576 56.302 54.840 -0.191 0.000 0.752 139 L CB -0.329 41.502 42.059 -0.380 0.000 0.906 139 L HN 0.040 nan 8.230 nan 0.000 0.436 140 Y N -0.065 120.207 120.300 -0.047 0.000 2.242 140 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 140 Y C 2.601 178.491 175.900 -0.017 0.000 1.137 140 Y CA 0.683 58.761 58.100 -0.037 0.000 1.181 140 Y CB -1.531 36.912 38.460 -0.029 0.000 0.989 140 Y HN 0.295 nan 8.280 nan 0.000 0.527 141 A N -0.288 122.607 122.820 0.125 0.000 1.929 141 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 141 A C 0.925 178.537 177.584 0.047 0.000 1.176 141 A CA 1.036 53.118 52.037 0.076 0.000 0.628 141 A CB -0.264 18.771 19.000 0.058 0.000 0.816 141 A HN 0.319 nan 8.150 nan 0.000 0.444 142 N N 0.633 119.353 118.700 0.033 0.000 2.804 142 N HA 0.298 5.038 4.740 -0.000 0.000 0.251 142 N C -3.172 172.349 175.510 0.019 0.000 1.250 142 N CA -1.090 51.973 53.050 0.022 0.000 0.820 142 N CB 1.158 39.656 38.487 0.019 0.000 1.156 142 N HN 0.087 nan 8.380 nan 0.000 0.512 143 P HA 0.177 nan 4.420 nan 0.000 0.266 143 P C 0.247 177.551 177.300 0.006 0.000 1.195 143 P CA 0.204 63.311 63.100 0.011 0.000 0.768 143 P CB 0.860 32.557 31.700 -0.005 0.000 0.838 144 G N 2.184 110.995 108.800 0.018 0.000 2.559 144 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 144 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 144 G C -3.302 171.628 174.900 0.051 0.000 1.424 144 G CA -1.098 44.019 45.100 0.028 0.000 0.786 144 G HN 0.212 nan 8.290 nan 0.000 0.485 145 P HA 0.256 nan 4.420 nan 0.000 0.264 145 P C -0.348 177.023 177.300 0.117 0.000 1.183 145 P CA 0.056 63.199 63.100 0.071 0.000 0.763 145 P CB 1.254 32.992 31.700 0.062 0.000 0.807 146 V N 4.576 124.567 119.914 0.129 0.000 2.459 146 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 146 V C 0.218 176.406 176.094 0.157 0.000 1.029 146 V CA -0.594 61.826 62.300 0.200 0.000 0.874 146 V CB 2.208 34.150 31.823 0.198 0.000 0.985 146 V HN 0.257 nan 8.190 nan 0.000 0.438 147 V N 6.698 126.711 119.914 0.164 0.000 2.483 147 V HA 0.580 4.700 4.120 -0.000 0.000 0.297 147 V C -0.426 175.631 176.094 -0.061 0.000 1.027 147 V CA -0.340 62.019 62.300 0.099 0.000 0.855 147 V CB 1.728 33.665 31.823 0.190 0.000 0.995 147 V HN 0.690 nan 8.190 nan 0.000 0.424 148 I N 3.179 123.592 120.570 -0.261 0.000 2.785 148 I HA 0.967 5.137 4.170 -0.000 0.000 0.302 148 I C 0.651 176.072 176.117 -1.161 0.000 1.069 148 I CA -0.183 60.767 61.300 -0.584 0.000 1.045 148 I CB 2.408 40.386 38.000 -0.036 0.000 1.236 148 I HN 0.836 nan 8.210 nan 0.000 0.429 149 G N 3.001 110.872 108.800 -1.549 0.000 2.455 149 G HA2 0.604 4.564 3.960 -0.000 0.000 0.223 149 G HA3 0.604 4.564 3.960 -0.000 0.000 0.223 149 G C -2.145 172.361 174.900 -0.656 0.000 1.226 149 G CA 0.116 44.395 45.100 -1.369 0.000 0.948 149 G HN 0.900 nan 8.290 nan 0.000 0.478 150 A N -0.278 122.446 122.820 -0.161 0.000 2.455 150 A HA 0.779 5.099 4.320 -0.000 0.000 0.300 150 A C -0.029 177.654 177.584 0.165 0.000 1.040 150 A CA -0.188 51.883 52.037 0.056 0.000 0.697 150 A CB 0.808 19.839 19.000 0.051 0.000 1.265 150 A HN 1.864 nan 8.150 nan 0.000 0.407 151 I N -0.383 120.240 120.570 0.088 0.000 3.156 151 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 151 I C -2.492 173.624 176.117 -0.002 0.000 1.048 151 I CA -2.497 58.807 61.300 0.007 0.000 1.207 151 I CB 0.471 38.434 38.000 -0.062 0.000 1.456 151 I HN 0.245 nan 8.210 nan 0.000 0.616 152 P HA 0.129 nan 4.420 nan 0.000 0.266 152 P C 0.582 177.863 177.300 -0.032 0.000 1.195 152 P CA 1.027 64.129 63.100 0.003 0.000 0.768 152 P CB 0.699 32.398 31.700 -0.002 0.000 0.838 153 G N 0.793 109.584 108.800 -0.016 0.000 2.195 153 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 153 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 153 G C 0.206 175.021 174.900 -0.141 0.000 0.984 153 G CA -0.137 44.932 45.100 -0.051 0.000 0.633 153 G HN 0.543 nan 8.290 nan 0.000 0.525 154 V N 1.915 121.698 119.914 -0.219 0.000 2.872 154 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 154 V C 1.085 176.867 176.094 -0.521 0.000 1.072 154 V CA 0.992 62.961 62.300 -0.551 0.000 1.148 154 V CB 1.375 32.730 31.823 -0.781 0.000 0.954 154 V HN 1.174 nan 8.190 nan 0.000 0.490 158 G N 2.526 111.546 108.800 0.366 0.000 2.649 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 158 G C -0.855 174.224 174.900 0.298 0.000 1.189 158 G CA 1.941 47.151 45.100 0.183 0.000 0.777 158 G HN 0.257 nan 8.290 nan 0.000 0.602 159 P HA 0.027 nan 4.420 nan 0.000 0.220 159 P C 2.006 179.475 177.300 0.281 0.000 1.148 159 P CA 1.726 64.951 63.100 0.208 0.000 0.803 159 P CB -0.114 31.666 31.700 0.133 0.000 0.782 160 A N -1.607 121.393 122.820 0.300 0.000 1.897 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 160 A C 1.977 179.863 177.584 0.503 0.000 1.181 160 A CA 1.203 53.436 52.037 0.326 0.000 0.620 160 A CB -1.762 17.355 19.000 0.196 0.000 0.821 160 A HN 0.093 nan 8.150 nan 0.000 0.443 161 Y N -0.135 120.465 120.300 0.500 0.000 2.128 161 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 161 Y C 2.497 178.617 175.900 0.366 0.000 1.154 161 Y CA 1.897 60.189 58.100 0.319 0.000 1.149 161 Y CB -0.421 38.186 38.460 0.245 0.000 0.976 161 Y HN 0.473 nan 8.280 nan 0.000 0.505 162 E N -0.406 120.121 120.200 0.544 0.000 2.058 162 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 162 E C 2.068 178.868 176.600 0.332 0.000 0.997 162 E CA 1.527 58.193 56.400 0.444 0.000 0.801 162 E CB -0.427 29.447 29.700 0.289 0.000 0.746 162 E HN 0.447 nan 8.360 nan 0.000 0.450 163 F N 0.679 120.730 119.950 0.167 0.000 2.134 163 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 163 F C 2.087 177.957 175.800 0.117 0.000 1.097 163 F CA 1.462 59.513 58.000 0.085 0.000 1.264 163 F CB -0.312 38.736 39.000 0.080 0.000 1.001 163 F HN 0.099 nan 8.300 nan 0.000 0.479 164 A N 0.454 123.423 122.820 0.248 0.000 1.892 164 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 164 A C 2.056 179.658 177.584 0.030 0.000 1.188 164 A CA 1.819 53.927 52.037 0.119 0.000 0.631 164 A CB -1.071 18.035 19.000 0.176 0.000 0.822 164 A HN 0.388 nan 8.150 nan 0.000 0.447 165 L N -1.120 120.177 121.223 0.122 0.000 2.156 165 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 165 L C 2.624 179.631 176.870 0.229 0.000 1.095 165 L CA 1.636 56.570 54.840 0.157 0.000 0.770 165 L CB -1.336 40.814 42.059 0.152 0.000 0.914 165 L HN 0.444 nan 8.230 nan 0.000 0.439 166 M N -1.320 118.356 119.600 0.127 0.000 2.132 166 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 166 M C 2.128 178.442 176.300 0.023 0.000 1.065 166 M CA 1.365 56.710 55.300 0.074 0.000 1.122 166 M CB -0.347 32.076 32.600 -0.295 0.000 1.365 166 M HN 0.170 nan 8.290 nan 0.000 0.411 167 L N -0.355 120.730 121.223 -0.230 0.000 2.056 167 L HA -0.191 4.148 4.340 -0.000 0.000 0.207 167 L C 2.428 179.303 176.870 0.008 0.000 1.078 167 L CA 2.159 56.866 54.840 -0.222 0.000 0.749 167 L CB -0.968 40.823 42.059 -0.447 0.000 0.901 167 L HN 0.324 nan 8.230 nan 0.000 0.433 168 H N -1.690 117.369 119.070 -0.018 0.000 2.319 168 H HA -0.329 4.227 4.556 -0.000 0.000 0.297 168 H C 2.136 177.520 175.328 0.093 0.000 1.097 168 H CA 2.571 58.635 56.048 0.027 0.000 1.285 168 H CB -0.641 29.128 29.762 0.012 0.000 1.368 168 H HN 0.517 nan 8.280 nan 0.000 0.495 169 Y N 0.874 121.164 120.300 -0.017 0.000 2.128 169 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 169 Y C 2.579 178.473 175.900 -0.010 0.000 1.154 169 Y CA 2.225 60.317 58.100 -0.013 0.000 1.149 169 Y CB -0.328 38.238 38.460 0.176 0.000 0.976 169 Y HN 0.392 nan 8.280 nan 0.000 0.505 170 E N 0.036 120.330 120.200 0.157 0.000 2.072 170 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 170 E C 1.888 178.402 176.600 -0.143 0.000 0.985 170 E CA 1.399 57.832 56.400 0.054 0.000 0.801 170 E CB -0.479 29.348 29.700 0.212 0.000 0.750 170 E HN 0.419 nan 8.360 nan 0.000 0.452 171 L N 0.980 122.139 121.223 -0.107 0.000 2.046 171 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 171 L C 2.131 178.906 176.870 -0.158 0.000 1.077 171 L CA 1.741 56.517 54.840 -0.107 0.000 0.747 171 L CB -0.779 41.252 42.059 -0.047 0.000 0.896 171 L HN 0.109 nan 8.230 nan 0.000 0.432 172 K N -0.778 119.469 120.400 -0.255 0.000 2.026 172 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 172 K C 2.093 178.547 176.600 -0.244 0.000 1.048 172 K CA 0.934 57.068 56.287 -0.256 0.000 0.929 172 K CB -0.086 32.201 32.500 -0.355 0.000 0.713 172 K HN 0.102 nan 8.250 nan 0.000 0.439 173 K N 0.864 121.056 120.400 -0.346 0.000 2.152 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 173 K C 1.953 178.429 176.600 -0.206 0.000 1.048 173 K CA 1.341 57.440 56.287 -0.314 0.000 0.933 173 K CB -0.120 32.127 32.500 -0.422 0.000 0.721 173 K HN 0.171 nan 8.250 nan 0.000 0.447 174 R N -0.745 119.636 120.500 -0.198 0.000 2.299 174 R HA 0.017 4.357 4.340 -0.000 0.000 0.197 174 R C 0.965 177.212 176.300 -0.089 0.000 0.971 174 R CA 0.578 56.581 56.100 -0.161 0.000 1.030 174 R CB 0.173 30.333 30.300 -0.234 0.000 0.932 174 R HN 0.341 nan 8.270 nan 0.000 0.477 175 G N 2.000 110.757 108.800 -0.072 0.000 2.176 175 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 175 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 175 G C 0.510 175.472 174.900 0.103 0.000 1.024 175 G CA 0.531 45.632 45.100 0.001 0.000 0.755 175 G HN 0.523 nan 8.290 nan 0.000 0.507 176 I N -3.483 117.121 120.570 0.056 0.000 4.050 176 I HA 0.497 4.667 4.170 -0.000 0.000 0.327 176 I C 1.822 177.960 176.117 0.035 0.000 1.473 176 I CA -0.111 61.220 61.300 0.052 0.000 1.124 176 I CB 0.317 38.319 38.000 0.004 0.000 1.129 176 I HN 0.015 nan 8.210 nan 0.000 0.428 177 R N 2.476 123.021 120.500 0.075 0.000 2.120 177 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 177 R C 2.072 178.445 176.300 0.122 0.000 1.123 177 R CA 2.413 58.553 56.100 0.067 0.000 0.975 177 R CB -0.978 29.331 30.300 0.014 0.000 0.866 177 R HN 0.765 nan 8.270 nan 0.000 0.446 178 Y N -1.424 118.878 120.300 0.004 0.000 2.616 178 Y HA 0.208 4.758 4.550 -0.000 0.000 0.296 178 Y C 0.947 176.857 175.900 0.017 0.000 1.154 178 Y CA 0.441 58.549 58.100 0.014 0.000 1.325 178 Y CB 0.099 38.564 38.460 0.008 0.000 1.007 178 Y HN -0.086 nan 8.280 nan 0.000 0.542 179 K N 0.411 120.564 120.400 -0.411 0.000 2.355 179 K HA 0.272 4.592 4.320 -0.000 0.000 0.198 179 K C -0.603 175.914 176.600 -0.138 0.000 1.039 179 K CA 0.066 56.131 56.287 -0.371 0.000 1.075 179 K CB 1.288 33.526 32.500 -0.438 0.000 0.870 179 K HN 0.079 nan 8.250 nan 0.000 0.540 180 V N 3.858 123.734 119.914 -0.062 0.000 2.305 180 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 180 V C -2.576 173.533 176.094 0.025 0.000 1.020 180 V CA -2.121 60.176 62.300 -0.006 0.000 0.811 180 V CB 1.014 32.844 31.823 0.013 0.000 1.031 180 V HN -0.010 nan 8.190 nan 0.000 0.439 181 P HA 0.250 nan 4.420 nan 0.000 0.268 181 P C -0.458 176.872 177.300 0.050 0.000 1.204 181 P CA 0.303 63.426 63.100 0.038 0.000 0.768 181 P CB 0.434 32.154 31.700 0.035 0.000 0.842 182 M N 2.122 121.747 119.600 0.043 0.000 2.326 182 M HA 0.372 4.852 4.480 -0.000 0.000 0.306 182 M C -0.640 175.675 176.300 0.025 0.000 1.054 182 M CA -0.128 55.194 55.300 0.038 0.000 0.922 182 M CB 2.309 34.917 32.600 0.015 0.000 1.632 182 M HN 0.177 nan 8.290 nan 0.000 0.436 183 T N 2.491 117.076 114.554 0.051 0.000 2.881 183 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 183 T C -1.543 173.219 174.700 0.102 0.000 1.000 183 T CA -0.467 61.678 62.100 0.074 0.000 0.978 183 T CB 1.474 70.385 68.868 0.072 0.000 0.997 183 T HN 0.444 nan 8.240 nan 0.000 0.443 184 F N 4.128 124.078 119.950 0.001 0.000 2.402 184 F HA 0.682 5.209 4.527 -0.000 0.000 0.355 184 F C -0.927 174.920 175.800 0.078 0.000 1.123 184 F CA -1.067 56.934 58.000 0.002 0.000 1.021 184 F CB 0.503 39.535 39.000 0.054 0.000 1.160 184 F HN 0.430 nan 8.300 nan 0.000 0.451 185 I N 5.584 125.944 120.570 -0.349 0.000 2.389 185 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 185 I C -0.274 175.707 176.117 -0.227 0.000 0.999 185 I CA -0.497 60.709 61.300 -0.156 0.000 1.129 185 I CB 1.997 39.977 38.000 -0.033 0.000 1.288 185 I HN 0.504 nan 8.210 nan 0.000 0.444 186 T N 2.165 116.684 114.554 -0.058 0.000 2.903 186 T HA 0.240 4.590 4.350 -0.000 0.000 0.299 186 T C 0.833 175.568 174.700 0.058 0.000 1.093 186 T CA -0.445 61.665 62.100 0.017 0.000 1.002 186 T CB 1.626 70.567 68.868 0.121 0.000 1.127 186 T HN 0.677 nan 8.240 nan 0.000 0.488 187 S N 1.911 117.683 115.700 0.121 0.000 2.522 187 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 187 S C 0.495 175.059 174.600 -0.059 0.000 0.986 187 S CA -0.010 58.233 58.200 0.072 0.000 0.929 187 S CB -0.423 62.858 63.200 0.136 0.000 0.769 187 S HN 0.783 nan 8.310 nan 0.000 0.529 188 E N 3.133 123.219 120.200 -0.190 0.000 2.452 188 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 188 E C -1.499 174.874 176.600 -0.380 0.000 0.987 188 E CA -1.474 54.628 56.400 -0.498 0.000 0.926 188 E CB 0.482 29.818 29.700 -0.606 0.000 0.934 188 E HN 0.224 nan 8.360 nan 0.000 0.452 189 P HA -0.148 nan 4.420 nan 0.000 0.220 189 P C -0.577 176.691 177.300 -0.054 0.000 1.148 189 P CA 1.506 64.455 63.100 -0.251 0.000 0.803 189 P CB -0.033 31.512 31.700 -0.259 0.000 0.782 190 Y N -4.102 116.097 120.300 -0.169 0.000 2.638 190 Y HA 0.577 5.127 4.550 -0.000 0.000 0.335 190 Y C -0.598 175.145 175.900 -0.261 0.000 1.155 190 Y CA -2.333 55.673 58.100 -0.156 0.000 1.046 190 Y CB -0.174 38.204 38.460 -0.137 0.000 1.303 190 Y HN -0.416 nan 8.280 nan 0.000 0.460 191 L N 2.688 123.773 121.223 -0.230 0.000 2.490 191 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 191 L C 1.327 177.897 176.870 -0.501 0.000 1.201 191 L CA 1.624 56.218 54.840 -0.411 0.000 0.869 191 L CB 0.152 41.742 42.059 -0.782 0.000 1.123 191 L HN 1.123 nan 8.230 nan 0.000 0.484 192 G N 1.299 109.550 108.800 -0.916 0.000 2.198 192 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 192 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 192 G C 1.221 175.243 174.900 -1.463 0.000 1.025 192 G CA 0.653 44.745 45.100 -1.680 0.000 0.769 192 G HN 0.876 nan 8.290 nan 0.000 0.507 193 H N -0.359 117.995 119.070 -1.194 0.000 2.372 193 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 193 H C 2.058 176.986 175.328 -0.668 0.000 1.065 193 H CA 1.896 57.350 56.048 -0.990 0.000 1.364 193 H CB -0.092 28.927 29.762 -1.238 0.000 1.406 193 H HN 0.779 nan 8.280 nan 0.000 0.521 194 F N -1.019 118.683 119.950 -0.414 0.000 2.973 194 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 194 F C 1.600 177.363 175.800 -0.062 0.000 0.737 194 F CA 1.517 59.371 58.000 -0.244 0.000 1.151 194 F CB -1.992 36.846 39.000 -0.270 0.000 1.440 194 F HN 0.449 nan 8.300 nan 0.000 0.367 195 G N -0.637 108.195 108.800 0.054 0.000 2.153 195 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.252 195 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.252 195 G C 0.554 175.456 174.900 0.004 0.000 0.994 195 G CA 0.680 45.900 45.100 0.200 0.000 0.698 195 G HN 1.750 nan 8.290 nan 0.000 0.521 196 V N -4.015 115.733 119.914 -0.276 0.000 3.330 196 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 196 V C 1.621 177.514 176.094 -0.335 0.000 1.481 196 V CA 1.010 63.184 62.300 -0.210 0.000 1.068 196 V CB 0.147 31.915 31.823 -0.091 0.000 0.935 196 V HN 2.133 nan 8.190 nan 0.000 0.453 197 G N -0.204 108.125 108.800 -0.785 0.000 2.147 197 G HA2 0.225 4.185 3.960 -0.000 0.000 0.244 197 G HA3 0.225 4.185 3.960 -0.000 0.000 0.244 197 G C 1.234 175.973 174.900 -0.269 0.000 1.005 197 G CA 0.303 45.113 45.100 -0.483 0.000 0.713 197 G HN 2.493 nan 8.290 nan 0.000 0.515 198 G N -1.371 107.186 108.800 -0.405 0.000 2.814 198 G HA2 0.122 4.082 3.960 -0.000 0.000 0.677 198 G HA3 0.122 4.082 3.960 -0.000 0.000 0.677 198 G C -0.389 174.472 174.900 -0.066 0.000 1.429 198 G CA -0.179 44.813 45.100 -0.181 0.000 0.868 198 G HN 1.378 nan 8.290 nan 0.000 0.553 199 I N 2.289 122.870 120.570 0.017 0.000 2.476 199 I HA 0.543 4.713 4.170 -0.000 0.000 0.281 199 I C 1.199 177.387 176.117 0.119 0.000 1.040 199 I CA 0.315 61.661 61.300 0.077 0.000 1.094 199 I CB 0.906 38.989 38.000 0.139 0.000 1.219 199 I HN 1.987 nan 8.210 nan 0.000 0.450 200 G N 4.907 113.747 108.800 0.068 0.000 2.634 200 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.309 200 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.309 200 G C 0.618 175.545 174.900 0.046 0.000 1.265 200 G CA 0.383 45.522 45.100 0.064 0.000 0.998 200 G HN 0.974 nan 8.290 nan 0.000 0.551 201 A N 0.368 123.222 122.820 0.058 0.000 2.929 201 A HA 0.613 4.933 4.320 -0.000 0.000 0.279 201 A C 2.004 179.616 177.584 0.046 0.000 1.418 201 A CA 1.415 53.467 52.037 0.025 0.000 1.035 201 A CB -0.655 18.357 19.000 0.020 0.000 1.047 201 A HN 1.953 nan 8.150 nan 0.000 0.609 202 S N 0.244 115.987 115.700 0.073 0.000 2.383 202 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 202 S C 1.911 176.439 174.600 -0.119 0.000 1.026 202 S CA 1.292 59.548 58.200 0.094 0.000 0.981 202 S CB -0.286 62.962 63.200 0.080 0.000 0.818 202 S HN 0.657 nan 8.310 nan 0.000 0.472 203 K N 1.441 121.750 120.400 -0.151 0.000 2.009 203 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 203 K C 2.551 179.032 176.600 -0.199 0.000 1.049 203 K CA 1.422 57.592 56.287 -0.196 0.000 0.929 203 K CB -0.283 32.089 32.500 -0.212 0.000 0.714 203 K HN 0.361 nan 8.250 nan 0.000 0.440 204 R N 0.759 121.181 120.500 -0.130 0.000 2.081 204 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 204 R C 2.550 178.802 176.300 -0.080 0.000 1.131 204 R CA 1.476 57.522 56.100 -0.090 0.000 0.960 204 R CB -0.349 29.920 30.300 -0.053 0.000 0.856 204 R HN 0.332 nan 8.270 nan 0.000 0.436 205 L N 0.036 121.228 121.223 -0.052 0.000 2.012 205 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 205 L C 1.905 178.713 176.870 -0.104 0.000 1.073 205 L CA 1.437 56.263 54.840 -0.023 0.000 0.748 205 L CB -0.132 41.972 42.059 0.076 0.000 0.891 205 L HN 0.057 nan 8.230 nan 0.000 0.431 206 V N -0.325 119.457 119.914 -0.221 0.000 2.453 206 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 206 V C 2.364 178.124 176.094 -0.557 0.000 1.048 206 V CA 1.797 63.821 62.300 -0.461 0.000 1.049 206 V CB -0.597 30.808 31.823 -0.697 0.000 0.672 206 V HN 0.465 nan 8.190 nan 0.000 0.457 207 E N 0.275 120.218 120.200 -0.428 0.000 2.058 207 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 207 E C 1.974 178.545 176.600 -0.048 0.000 0.997 207 E CA 1.649 57.880 56.400 -0.281 0.000 0.801 207 E CB -0.186 29.413 29.700 -0.168 0.000 0.746 207 E HN 0.579 nan 8.360 nan 0.000 0.450 208 D N 0.418 120.788 120.400 -0.050 0.000 2.117 208 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 208 D C 1.870 178.180 176.300 0.017 0.000 0.987 208 D CA 0.573 54.578 54.000 0.008 0.000 0.829 208 D CB -0.217 40.583 40.800 -0.000 0.000 0.961 208 D HN 0.009 nan 8.370 nan 0.000 0.460 209 L N -0.008 121.194 121.223 -0.036 0.000 1.989 209 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 209 L C 2.131 179.069 176.870 0.114 0.000 1.071 209 L CA 1.446 56.268 54.840 -0.030 0.000 0.749 209 L CB -0.656 41.307 42.059 -0.160 0.000 0.890 209 L HN -0.011 nan 8.230 nan 0.000 0.431 210 F N -0.529 119.340 119.950 -0.135 0.000 2.171 210 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 210 F C 2.468 178.279 175.800 0.017 0.000 1.090 210 F CA 0.795 58.753 58.000 -0.070 0.000 1.293 210 F CB -1.519 37.464 39.000 -0.028 0.000 1.013 210 F HN 0.151 nan 8.300 nan 0.000 0.486 211 A N -0.147 122.822 122.820 0.249 0.000 1.898 211 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 211 A C 2.132 179.768 177.584 0.087 0.000 1.181 211 A CA 1.577 53.716 52.037 0.170 0.000 0.620 211 A CB -0.759 18.337 19.000 0.160 0.000 0.819 211 A HN 0.402 nan 8.150 nan 0.000 0.442 212 E N -0.643 119.594 120.200 0.063 0.000 2.204 212 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 212 E C 1.587 178.193 176.600 0.010 0.000 0.989 212 E CA 0.832 57.256 56.400 0.039 0.000 0.824 212 E CB -0.056 29.666 29.700 0.036 0.000 0.756 212 E HN 0.508 nan 8.360 nan 0.000 0.477 213 R N 0.419 120.878 120.500 -0.067 0.000 2.468 213 R HA 0.104 4.444 4.340 -0.000 0.000 0.280 213 R C 0.063 176.223 176.300 -0.234 0.000 0.963 213 R CA -0.125 55.811 56.100 -0.273 0.000 1.083 213 R CB 0.121 30.031 30.300 -0.650 0.000 1.200 213 R HN 0.015 nan 8.270 nan 0.000 0.541 214 N N 1.492 120.155 118.700 -0.061 0.000 2.725 214 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 214 N C -1.007 174.467 175.510 -0.060 0.000 1.031 214 N CA 0.473 53.517 53.050 -0.011 0.000 0.720 214 N CB -0.545 37.963 38.487 0.035 0.000 0.930 214 N HN 0.168 nan 8.380 nan 0.000 0.543 215 I N 0.714 121.202 120.570 -0.135 0.000 2.291 215 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 215 I C 0.619 176.734 176.117 -0.003 0.000 1.050 215 I CA -0.582 60.574 61.300 -0.240 0.000 1.245 215 I CB 0.409 37.905 38.000 -0.840 0.000 1.405 215 I HN 0.134 nan 8.210 nan 0.000 0.478 216 D N 7.568 127.987 120.400 0.033 0.000 2.382 216 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 216 D C -0.215 176.224 176.300 0.231 0.000 1.146 216 D CA 0.550 54.589 54.000 0.065 0.000 0.897 216 D CB 1.210 42.009 40.800 -0.001 0.000 1.197 216 D HN 0.535 nan 8.370 nan 0.000 0.432 217 W N 0.242 121.610 121.300 0.115 0.000 3.217 217 W HA 0.600 5.260 4.660 -0.000 0.000 0.323 217 W C -1.829 174.742 176.519 0.087 0.000 1.216 217 W CA -0.992 56.464 57.345 0.184 0.000 1.194 217 W CB 0.261 29.948 29.460 0.379 0.000 1.397 217 W HN 0.103 nan 8.180 nan 0.000 0.537 218 I N 2.771 123.531 120.570 0.316 0.000 2.468 218 I HA 0.573 4.743 4.170 -0.000 0.000 0.285 218 I C 0.067 176.303 176.117 0.197 0.000 1.039 218 I CA -0.613 60.742 61.300 0.092 0.000 1.074 218 I CB 1.535 39.377 38.000 -0.263 0.000 1.228 218 I HN 0.576 nan 8.210 nan 0.000 0.436 219 A N 4.060 127.063 122.820 0.305 0.000 2.313 219 A HA 0.698 5.018 4.320 -0.000 0.000 0.323 219 A C 0.583 178.230 177.584 0.105 0.000 1.133 219 A CA -0.450 51.714 52.037 0.212 0.000 0.847 219 A CB 0.834 19.992 19.000 0.264 0.000 1.308 219 A HN 0.788 nan 8.150 nan 0.000 0.475 220 N N -2.152 116.574 118.700 0.044 0.000 2.747 220 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 220 N C -0.446 175.091 175.510 0.047 0.000 1.107 220 N CA 1.223 54.288 53.050 0.024 0.000 0.707 220 N CB -1.640 36.875 38.487 0.048 0.000 1.054 220 N HN 1.663 nan 8.380 nan 0.000 0.555 221 V N -4.046 115.894 119.914 0.044 0.000 3.102 221 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 221 V C -0.066 176.076 176.094 0.081 0.000 1.135 221 V CA -0.647 61.706 62.300 0.088 0.000 1.022 221 V CB 2.115 33.999 31.823 0.102 0.000 1.056 221 V HN 0.313 nan 8.190 nan 0.000 0.436 222 A N 2.025 124.918 122.820 0.122 0.000 2.258 222 A HA 0.749 5.069 4.320 -0.000 0.000 0.316 222 A C -0.309 177.335 177.584 0.101 0.000 1.279 222 A CA -0.615 51.471 52.037 0.082 0.000 0.876 222 A CB 0.857 19.891 19.000 0.057 0.000 1.170 222 A HN 1.282 nan 8.150 nan 0.000 0.520 223 V N 4.552 124.490 119.914 0.040 0.000 2.479 223 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 223 V C 0.953 177.008 176.094 -0.065 0.000 1.031 223 V CA 0.411 62.694 62.300 -0.029 0.000 1.038 223 V CB 0.674 32.364 31.823 -0.223 0.000 0.981 223 V HN 0.958 nan 8.190 nan 0.000 0.478 224 K N 3.279 123.653 120.400 -0.044 0.000 2.313 224 K HA 0.449 4.769 4.320 -0.000 0.000 0.197 224 K C 0.404 176.953 176.600 -0.085 0.000 1.061 224 K CA 0.773 57.028 56.287 -0.054 0.000 0.980 224 K CB 1.118 33.598 32.500 -0.033 0.000 0.888 224 K HN 0.727 nan 8.250 nan 0.000 0.502 225 A N 1.215 123.969 122.820 -0.110 0.000 2.574 225 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 225 A C -1.360 176.131 177.584 -0.155 0.000 1.062 225 A CA -0.687 51.280 52.037 -0.117 0.000 0.686 225 A CB 1.280 20.232 19.000 -0.079 0.000 1.285 225 A HN 0.024 nan 8.150 nan 0.000 0.403 226 I N 2.337 122.813 120.570 -0.157 0.000 2.437 226 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 226 I C 0.116 176.175 176.117 -0.096 0.000 1.028 226 I CA -0.064 61.146 61.300 -0.149 0.000 1.142 226 I CB 0.688 38.574 38.000 -0.191 0.000 1.266 226 I HN 0.761 nan 8.210 nan 0.000 0.461 227 E N 6.778 126.937 120.200 -0.068 0.000 2.312 227 E HA 0.269 4.619 4.350 -0.000 0.000 0.259 227 E C -1.584 174.990 176.600 -0.044 0.000 1.122 227 E CA -1.537 54.832 56.400 -0.051 0.000 0.922 227 E CB 0.902 30.579 29.700 -0.038 0.000 1.109 227 E HN 0.272 nan 8.360 nan 0.000 0.442 228 P HA -0.147 nan 4.420 nan 0.000 0.222 228 P C 0.324 177.617 177.300 -0.013 0.000 1.147 228 P CA 1.282 64.365 63.100 -0.029 0.000 0.790 228 P CB 0.164 31.849 31.700 -0.025 0.000 0.780 229 D N -3.057 117.338 120.400 -0.008 0.000 2.500 229 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 229 D C 0.378 176.686 176.300 0.013 0.000 1.140 229 D CA 0.192 54.195 54.000 0.005 0.000 0.830 229 D CB 0.487 41.289 40.800 0.003 0.000 1.055 229 D HN 0.050 nan 8.370 nan 0.000 0.512 230 K N -0.436 119.969 120.400 0.007 0.000 2.579 230 K HA 0.531 4.851 4.320 -0.000 0.000 0.284 230 K C -1.764 174.842 176.600 0.011 0.000 0.990 230 K CA -0.835 55.464 56.287 0.019 0.000 0.880 230 K CB 3.238 35.746 32.500 0.013 0.000 1.488 230 K HN -0.221 nan 8.250 nan 0.000 0.425 231 V N 2.815 122.754 119.914 0.042 0.000 2.448 231 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 231 V C -0.498 175.634 176.094 0.064 0.000 1.025 231 V CA -0.751 61.564 62.300 0.025 0.000 0.859 231 V CB 1.385 33.256 31.823 0.081 0.000 0.988 231 V HN 0.543 nan 8.190 nan 0.000 0.431 232 I N 5.948 126.524 120.570 0.010 0.000 2.377 232 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 232 I C -0.759 175.397 176.117 0.064 0.000 0.987 232 I CA -0.629 60.672 61.300 0.001 0.000 1.185 232 I CB 1.405 39.372 38.000 -0.054 0.000 1.341 232 I HN 0.772 nan 8.210 nan 0.000 0.455 233 Y N 2.946 123.251 120.300 0.008 0.000 2.553 233 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 233 Y C -1.081 174.859 175.900 0.067 0.000 1.019 233 Y CA -1.174 56.940 58.100 0.023 0.000 1.032 233 Y CB 1.262 39.748 38.460 0.043 0.000 1.284 233 Y HN 0.507 nan 8.280 nan 0.000 0.466 234 E N 2.245 122.565 120.200 0.201 0.000 2.199 234 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 234 E C -1.228 175.523 176.600 0.251 0.000 0.899 234 E CA -0.908 55.566 56.400 0.124 0.000 0.772 234 E CB 1.295 31.020 29.700 0.042 0.000 1.155 234 E HN 0.823 nan 8.360 nan 0.000 0.408 235 D N 2.933 123.484 120.400 0.250 0.000 2.478 235 D HA 0.036 4.676 4.640 -0.000 0.000 0.274 235 D C 1.029 177.405 176.300 0.127 0.000 1.234 235 D CA -0.349 53.788 54.000 0.229 0.000 1.069 235 D CB 0.451 41.413 40.800 0.269 0.000 1.113 235 D HN 0.439 nan 8.370 nan 0.000 0.571 236 L N -0.983 120.301 121.223 0.102 0.000 2.492 236 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 236 L C 1.336 178.237 176.870 0.051 0.000 1.132 236 L CA 0.468 55.347 54.840 0.065 0.000 0.850 236 L CB -0.557 41.535 42.059 0.054 0.000 0.966 236 L HN 0.337 nan 8.230 nan 0.000 0.454 237 N N -0.275 118.461 118.700 0.060 0.000 2.398 237 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 237 N C 0.990 176.514 175.510 0.022 0.000 1.122 237 N CA 0.498 53.573 53.050 0.041 0.000 0.866 237 N CB 0.439 38.955 38.487 0.049 0.000 0.970 237 N HN 0.300 nan 8.380 nan 0.000 0.462 238 G N 0.942 109.755 108.800 0.021 0.000 2.171 238 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.238 238 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.238 238 G C -0.737 174.138 174.900 -0.041 0.000 1.039 238 G CA -0.490 44.607 45.100 -0.006 0.000 0.759 238 G HN 0.241 nan 8.290 nan 0.000 0.501 239 N N 0.215 118.886 118.700 -0.048 0.000 2.408 239 N HA 0.560 5.300 4.740 -0.000 0.000 0.280 239 N C -0.049 175.258 175.510 -0.339 0.000 1.002 239 N CA 0.013 52.956 53.050 -0.178 0.000 0.907 239 N CB 1.726 40.123 38.487 -0.150 0.000 1.161 239 N HN 0.197 nan 8.380 nan 0.000 0.488 240 T N 1.427 115.734 114.554 -0.412 0.000 2.889 240 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 240 T C -0.883 173.366 174.700 -0.751 0.000 0.995 240 T CA 0.036 61.878 62.100 -0.430 0.000 1.092 240 T CB 0.111 68.831 68.868 -0.248 0.000 0.954 240 T HN 0.479 nan 8.240 nan 0.000 0.506 241 H N 1.286 120.063 119.070 -0.488 0.000 2.895 241 H HA 0.556 5.112 4.556 -0.000 0.000 0.373 241 H C -0.557 174.463 175.328 -0.514 0.000 1.174 241 H CA -0.997 54.707 56.048 -0.572 0.000 1.144 241 H CB 1.552 30.773 29.762 -0.902 0.000 1.793 241 H HN 0.710 nan 8.280 nan 0.000 0.551 242 E N 0.772 120.903 120.200 -0.116 0.000 2.336 242 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 242 E C -1.450 175.204 176.600 0.091 0.000 0.906 242 E CA -1.147 55.245 56.400 -0.012 0.000 0.781 242 E CB 2.694 32.381 29.700 -0.021 0.000 1.261 242 E HN 0.195 nan 8.360 nan 0.000 0.436 243 V N 2.081 122.074 119.914 0.132 0.000 2.668 243 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 243 V C -2.409 173.742 176.094 0.095 0.000 1.071 243 V CA -1.938 60.443 62.300 0.135 0.000 0.894 243 V CB 2.120 34.060 31.823 0.197 0.000 1.008 243 V HN 0.701 nan 8.190 nan 0.000 0.425 244 P HA 0.325 nan 4.420 nan 0.000 0.267 244 P C -0.830 176.512 177.300 0.070 0.000 1.200 244 P CA 0.098 63.232 63.100 0.057 0.000 0.772 244 P CB 0.981 32.708 31.700 0.045 0.000 0.855 245 A N 2.345 125.204 122.820 0.064 0.000 2.480 245 A HA 0.359 4.678 4.320 -0.000 0.000 0.289 245 A C 0.686 178.311 177.584 0.069 0.000 1.044 245 A CA -0.562 51.523 52.037 0.080 0.000 0.761 245 A CB 1.171 20.225 19.000 0.091 0.000 1.289 245 A HN 0.480 nan 8.150 nan 0.000 0.401 246 K N 1.960 122.416 120.400 0.094 0.000 2.202 246 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 246 K C -0.107 176.583 176.600 0.149 0.000 1.051 246 K CA 0.846 57.191 56.287 0.097 0.000 0.977 246 K CB 0.144 32.697 32.500 0.089 0.000 0.792 246 K HN 0.592 nan 8.250 nan 0.000 0.469 247 F N 1.421 121.385 119.950 0.025 0.000 2.540 247 F HA 0.409 4.936 4.527 -0.000 0.000 0.317 247 F C -1.105 174.735 175.800 0.066 0.000 1.104 247 F CA -0.515 57.503 58.000 0.030 0.000 0.913 247 F CB 1.893 40.901 39.000 0.013 0.000 1.170 247 F HN 0.050 nan 8.300 nan 0.000 0.450 248 T N 4.758 118.890 114.554 -0.702 0.000 2.900 248 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 248 T C -1.221 173.068 174.700 -0.685 0.000 1.044 248 T CA -0.875 60.988 62.100 -0.396 0.000 0.995 248 T CB 1.809 70.682 68.868 0.009 0.000 1.072 248 T HN 0.685 nan 8.240 nan 0.000 0.473 249 M N 3.193 122.605 119.600 -0.313 0.000 2.124 249 M HA 0.550 5.030 4.480 -0.000 0.000 0.280 249 M C -2.436 173.661 176.300 -0.338 0.000 0.954 249 M CA -0.997 54.130 55.300 -0.288 0.000 0.958 249 M CB 0.904 33.348 32.600 -0.261 0.000 1.611 249 M HN 0.832 nan 8.290 nan 0.000 0.449 250 F N 3.955 123.798 119.950 -0.179 0.000 2.532 250 F HA 0.566 5.093 4.527 -0.000 0.000 0.321 250 F C 0.326 176.046 175.800 -0.133 0.000 1.089 250 F CA -0.703 57.208 58.000 -0.149 0.000 0.926 250 F CB 1.815 40.740 39.000 -0.125 0.000 1.168 250 F HN 0.382 nan 8.300 nan 0.000 0.459 251 M N 5.247 124.835 119.600 -0.021 0.000 2.217 251 M HA 0.219 4.699 4.480 -0.000 0.000 0.352 251 M C -2.378 173.848 176.300 -0.123 0.000 1.376 251 M CA -2.057 53.175 55.300 -0.114 0.000 1.107 251 M CB 0.049 32.500 32.600 -0.247 0.000 1.723 251 M HN 0.179 nan 8.290 nan 0.000 0.461 252 P HA 0.195 nan 4.420 nan 0.000 0.276 252 P C -0.413 176.645 177.300 -0.404 0.000 1.244 252 P CA -0.412 62.494 63.100 -0.324 0.000 0.801 252 P CB 0.502 31.788 31.700 -0.691 0.000 1.006 253 S N 0.577 116.072 115.700 -0.341 0.000 2.645 253 S HA 0.525 4.995 4.470 -0.000 0.000 0.266 253 S C -0.384 174.114 174.600 -0.170 0.000 1.258 253 S CA -0.330 57.648 58.200 -0.369 0.000 0.990 253 S CB -0.098 62.975 63.200 -0.211 0.000 0.967 253 S HN 0.200 nan 8.310 nan 0.000 0.556 254 F N 1.040 120.906 119.950 -0.140 0.000 2.480 254 F HA 0.580 5.107 4.527 -0.000 0.000 0.329 254 F C 0.516 176.270 175.800 -0.078 0.000 1.091 254 F CA -1.083 56.848 58.000 -0.115 0.000 0.972 254 F CB 1.681 40.629 39.000 -0.088 0.000 1.150 254 F HN 0.871 nan 8.300 nan 0.000 0.467 255 Q N 0.704 120.583 119.800 0.131 0.000 2.683 255 Q HA 0.808 5.147 4.340 -0.000 0.000 0.302 255 Q C -0.541 175.477 176.000 0.030 0.000 1.042 255 Q CA -1.395 54.447 55.803 0.064 0.000 0.773 255 Q CB 1.959 30.716 28.738 0.032 0.000 1.508 255 Q HN 0.749 nan 8.270 nan 0.000 0.459 256 G N 1.421 110.233 108.800 0.020 0.000 2.432 256 G HA2 0.447 4.406 3.960 -0.000 0.000 0.257 256 G HA3 0.447 4.406 3.960 -0.000 0.000 0.257 256 G C -2.251 172.649 174.900 -0.000 0.000 1.238 256 G CA -1.008 44.095 45.100 0.006 0.000 0.838 256 G HN 0.522 nan 8.290 nan 0.000 0.547 257 P HA 0.077 nan 4.420 nan 0.000 0.271 257 P C 0.498 177.798 177.300 -0.000 0.000 1.244 257 P CA -0.255 62.841 63.100 -0.006 0.000 0.793 257 P CB 1.190 32.883 31.700 -0.012 0.000 0.984 258 E N 0.258 120.459 120.200 0.002 0.000 2.150 258 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 258 E C 1.796 178.396 176.600 0.001 0.000 0.985 258 E CA 0.669 57.071 56.400 0.004 0.000 0.814 258 E CB -0.912 28.791 29.700 0.005 0.000 0.752 258 E HN 0.197 nan 8.360 nan 0.000 0.466 259 V N 0.626 120.539 119.914 -0.001 0.000 2.469 259 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 259 V C 2.143 178.235 176.094 -0.005 0.000 1.064 259 V CA 1.393 63.691 62.300 -0.003 0.000 1.066 259 V CB -0.092 31.728 31.823 -0.005 0.000 0.667 259 V HN 0.052 nan 8.190 nan 0.000 0.461 260 V N 0.276 120.188 119.914 -0.003 0.000 2.407 260 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 260 V C 2.808 178.903 176.094 0.001 0.000 1.041 260 V CA 1.665 63.964 62.300 -0.002 0.000 1.040 260 V CB -1.086 30.738 31.823 0.003 0.000 0.671 260 V HN 0.614 nan 8.190 nan 0.000 0.455 261 A N 0.983 123.805 122.820 0.004 0.000 1.978 261 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 261 A C 2.471 180.058 177.584 0.005 0.000 1.170 261 A CA 2.246 54.287 52.037 0.007 0.000 0.636 261 A CB -0.723 18.282 19.000 0.007 0.000 0.810 261 A HN 0.699 nan 8.150 nan 0.000 0.448 262 S N -0.589 115.112 115.700 0.001 0.000 2.515 262 S HA 0.262 4.732 4.470 -0.000 0.000 0.231 262 S C 1.601 176.196 174.600 -0.008 0.000 0.987 262 S CA 0.890 59.090 58.200 -0.002 0.000 0.936 262 S CB -0.309 62.889 63.200 -0.003 0.000 0.766 262 S HN 0.863 nan 8.310 nan 0.000 0.528 263 A N 0.851 123.664 122.820 -0.013 0.000 2.251 263 A HA 0.607 4.927 4.320 -0.000 0.000 0.209 263 A C 1.287 178.866 177.584 -0.008 0.000 1.187 263 A CA 0.323 52.339 52.037 -0.036 0.000 0.823 263 A CB -0.949 18.017 19.000 -0.057 0.000 0.846 263 A HN 1.558 nan 8.150 nan 0.000 0.486 264 G N 0.198 109.009 108.800 0.018 0.000 2.661 264 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.685 264 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.685 264 G C -0.091 174.839 174.900 0.051 0.000 1.298 264 G CA 0.114 45.239 45.100 0.042 0.000 0.855 264 G HN 0.620 nan 8.290 nan 0.000 0.560 265 D N -0.615 119.816 120.400 0.051 0.000 2.349 265 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 265 D C 1.590 177.920 176.300 0.050 0.000 1.029 265 D CA 0.763 54.788 54.000 0.041 0.000 0.879 265 D CB 0.246 41.063 40.800 0.028 0.000 0.906 265 D HN 0.332 nan 8.370 nan 0.000 0.528 266 K N -0.402 120.050 120.400 0.087 0.000 2.356 266 K HA 0.184 4.504 4.320 -0.000 0.000 0.195 266 K C 1.748 178.423 176.600 0.124 0.000 1.037 266 K CA 0.193 56.539 56.287 0.098 0.000 1.014 266 K CB 0.560 33.132 32.500 0.121 0.000 0.815 266 K HN 0.041 nan 8.250 nan 0.000 0.507 267 V N -0.242 119.746 119.914 0.123 0.000 2.690 267 V HA 0.277 4.397 4.120 -0.000 0.000 0.240 267 V C 0.578 176.698 176.094 0.044 0.000 1.078 267 V CA 0.472 62.824 62.300 0.087 0.000 1.102 267 V CB 0.258 32.111 31.823 0.051 0.000 0.800 267 V HN 0.113 nan 8.190 nan 0.000 0.479 268 A N 1.714 124.555 122.820 0.035 0.000 2.276 268 A HA 0.364 4.684 4.320 -0.000 0.000 0.300 268 A C 0.214 177.811 177.584 0.022 0.000 1.235 268 A CA -0.251 51.801 52.037 0.024 0.000 0.867 268 A CB -0.144 18.867 19.000 0.019 0.000 1.137 268 A HN 0.365 nan 8.150 nan 0.000 0.527 269 N N 3.942 122.653 118.700 0.018 0.000 2.359 269 N HA -0.002 4.738 4.740 -0.000 0.000 0.261 269 N C -1.399 174.119 175.510 0.014 0.000 1.267 269 N CA -0.988 52.070 53.050 0.014 0.000 0.864 269 N CB 1.094 39.588 38.487 0.012 0.000 1.063 269 N HN 0.362 nan 8.380 nan 0.000 0.474 270 P HA -0.088 nan 4.420 nan 0.000 0.220 270 P C 0.688 177.995 177.300 0.010 0.000 1.148 270 P CA 1.003 64.110 63.100 0.011 0.000 0.803 270 P CB 0.154 31.860 31.700 0.010 0.000 0.782 271 A N 0.879 123.705 122.820 0.010 0.000 1.930 271 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 271 A C 1.660 179.252 177.584 0.012 0.000 1.176 271 A CA 1.772 53.815 52.037 0.010 0.000 0.632 271 A CB -0.877 18.129 19.000 0.010 0.000 0.819 271 A HN 0.391 nan 8.150 nan 0.000 0.445 272 N N -3.386 115.324 118.700 0.016 0.000 2.082 272 N HA 0.085 4.825 4.740 -0.000 0.000 0.228 272 N C 0.184 175.707 175.510 0.022 0.000 1.341 272 N CA 0.434 53.497 53.050 0.021 0.000 0.873 272 N CB 0.026 38.530 38.487 0.028 0.000 1.137 272 N HN 0.320 nan 8.380 nan 0.000 0.505 273 K N -0.604 119.807 120.400 0.018 0.000 3.426 273 K HA -0.202 4.118 4.320 -0.000 0.000 0.315 273 K C -0.402 176.209 176.600 0.019 0.000 1.293 273 K CA 0.966 57.263 56.287 0.017 0.000 0.955 273 K CB -1.595 30.913 32.500 0.014 0.000 1.238 273 K HN 0.386 nan 8.250 nan 0.000 0.441 274 M N 0.812 120.427 119.600 0.024 0.000 2.198 274 M HA 0.103 4.583 4.480 -0.000 0.000 0.315 274 M C 0.594 176.909 176.300 0.024 0.000 1.134 274 M CA -0.239 55.077 55.300 0.028 0.000 1.171 274 M CB 0.793 33.417 32.600 0.040 0.000 1.413 274 M HN -0.153 nan 8.290 nan 0.000 0.467 275 V N 3.377 123.309 119.914 0.030 0.000 2.446 275 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 275 V C 0.249 176.350 176.094 0.012 0.000 1.030 275 V CA -0.069 62.248 62.300 0.028 0.000 1.033 275 V CB -0.465 31.385 31.823 0.045 0.000 0.993 275 V HN 0.551 nan 8.190 nan 0.000 0.477 276 I N 6.699 127.272 120.570 0.005 0.000 2.581 276 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 276 I C 0.204 176.295 176.117 -0.042 0.000 1.129 276 I CA 0.490 61.779 61.300 -0.018 0.000 1.397 276 I CB 0.327 38.323 38.000 -0.006 0.000 1.399 276 I HN 0.573 nan 8.210 nan 0.000 0.537 277 V N 2.861 122.715 119.914 -0.099 0.000 3.040 277 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 277 V C -0.487 175.487 176.094 -0.199 0.000 1.115 277 V CA -0.993 61.214 62.300 -0.155 0.000 0.998 277 V CB 1.866 33.546 31.823 -0.237 0.000 1.042 277 V HN 0.777 nan 8.190 nan 0.000 0.433 278 N N 1.546 120.142 118.700 -0.173 0.000 2.593 278 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 278 N C 0.755 176.154 175.510 -0.184 0.000 1.296 278 N CA -0.599 52.366 53.050 -0.141 0.000 0.950 278 N CB 0.243 38.689 38.487 -0.067 0.000 1.127 278 N HN 0.620 nan 8.380 nan 0.000 0.587 279 R N -1.096 119.360 120.500 -0.074 0.000 2.139 279 R HA -0.049 4.291 4.340 -0.000 0.000 0.243 279 R C 0.778 177.170 176.300 0.153 0.000 1.145 279 R CA 1.651 57.755 56.100 0.007 0.000 0.976 279 R CB -0.693 29.634 30.300 0.046 0.000 0.866 279 R HN 0.555 nan 8.270 nan 0.000 0.449 280 c N -0.455 118.246 118.600 0.168 0.000 2.673 280 c HA 0.241 4.811 4.570 -0.000 0.000 0.274 280 c C -0.087 174.295 174.090 0.485 0.000 1.276 280 c CA -0.673 55.845 56.329 0.316 0.000 1.701 280 c CB -1.374 41.286 42.510 0.249 0.000 1.836 280 c HN 0.536 nan 8.230 nan 0.000 0.596 281 F N 0.706 120.753 119.950 0.163 0.000 3.080 281 F HA -0.190 4.337 4.527 -0.000 0.000 0.292 281 F C 0.525 176.454 175.800 0.215 0.000 0.891 281 F CA 1.083 59.190 58.000 0.179 0.000 1.086 281 F CB -1.575 37.536 39.000 0.186 0.000 1.095 281 F HN 0.474 nan 8.300 nan 0.000 0.633 282 Q N 0.498 120.359 119.800 0.101 0.000 2.342 282 Q HA 0.423 4.763 4.340 -0.000 0.000 0.267 282 Q C -0.060 175.818 176.000 -0.202 0.000 1.038 282 Q CA -1.055 54.584 55.803 -0.273 0.000 0.832 282 Q CB 1.534 30.085 28.738 -0.312 0.000 1.323 282 Q HN 0.239 nan 8.270 nan 0.000 0.448 283 N N 3.656 122.217 118.700 -0.232 0.000 2.483 283 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 283 N C -1.997 173.456 175.510 -0.095 0.000 1.197 283 N CA -1.052 51.940 53.050 -0.096 0.000 0.927 283 N CB 1.107 39.593 38.487 -0.002 0.000 1.065 283 N HN 0.393 nan 8.380 nan 0.000 0.461 284 P HA -0.109 nan 4.420 nan 0.000 0.220 284 P C 0.728 177.970 177.300 -0.096 0.000 1.148 284 P CA 1.355 64.410 63.100 -0.075 0.000 0.803 284 P CB 0.167 31.829 31.700 -0.062 0.000 0.782 285 T N -5.743 108.740 114.554 -0.119 0.000 3.042 285 T HA 0.033 4.383 4.350 -0.000 0.000 0.245 285 T C 0.420 174.880 174.700 -0.400 0.000 1.029 285 T CA 0.295 62.233 62.100 -0.270 0.000 1.120 285 T CB -0.648 68.009 68.868 -0.352 0.000 0.917 285 T HN -0.054 nan 8.240 nan 0.000 0.467 286 Y N 2.021 122.296 120.300 -0.042 0.000 2.717 286 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 286 Y C 1.185 177.040 175.900 -0.075 0.000 1.017 286 Y CA -1.112 56.969 58.100 -0.031 0.000 1.275 286 Y CB 1.068 39.529 38.460 0.002 0.000 1.109 286 Y HN -0.004 nan 8.280 nan 0.000 0.511 287 K N 1.078 121.494 120.400 0.027 0.000 2.515 287 K HA -0.105 4.215 4.320 -0.000 0.000 0.196 287 K C 0.929 177.504 176.600 -0.043 0.000 1.038 287 K CA 0.742 56.997 56.287 -0.053 0.000 0.967 287 K CB 0.091 32.590 32.500 -0.002 0.000 0.780 287 K HN 0.628 nan 8.250 nan 0.000 0.483 288 N N 0.605 119.356 118.700 0.086 0.000 2.270 288 N HA 0.017 4.757 4.740 -0.000 0.000 0.198 288 N C 0.099 175.759 175.510 0.250 0.000 1.117 288 N CA 0.054 53.257 53.050 0.256 0.000 0.845 288 N CB 0.202 38.771 38.487 0.137 0.000 0.980 288 N HN 0.070 nan 8.380 nan 0.000 0.486 289 I N 0.777 121.345 120.570 -0.004 0.000 2.377 289 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 289 I C -0.902 175.076 176.117 -0.231 0.000 0.987 289 I CA -0.805 60.489 61.300 -0.009 0.000 1.185 289 I CB 0.879 38.885 38.000 0.009 0.000 1.341 289 I HN -0.236 nan 8.210 nan 0.000 0.455 290 F N 2.683 122.675 119.950 0.070 0.000 2.588 290 F HA 0.735 5.262 4.527 -0.000 0.000 0.314 290 F C 0.540 176.391 175.800 0.085 0.000 1.069 290 F CA -0.792 57.268 58.000 0.100 0.000 0.931 290 F CB 2.135 41.200 39.000 0.108 0.000 1.260 290 F HN 0.345 nan 8.300 nan 0.000 0.465 291 G N 0.527 109.522 108.800 0.326 0.000 2.513 291 G HA2 0.641 4.601 3.960 -0.000 0.000 0.317 291 G HA3 0.641 4.601 3.960 -0.000 0.000 0.317 291 G C -1.785 173.299 174.900 0.306 0.000 1.277 291 G CA -0.962 44.287 45.100 0.249 0.000 0.955 291 G HN 0.827 nan 8.290 nan 0.000 0.484 292 V N 0.095 120.113 119.914 0.174 0.000 2.760 292 V HA 1.004 5.124 4.120 -0.000 0.000 0.309 292 V C 0.509 176.640 176.094 0.061 0.000 1.077 292 V CA 0.266 62.620 62.300 0.091 0.000 0.910 292 V CB 1.032 32.865 31.823 0.017 0.000 1.008 292 V HN 2.500 nan 8.190 nan 0.000 0.424 293 G N 2.112 110.936 108.800 0.039 0.000 2.472 293 G HA2 0.015 3.975 3.960 -0.000 0.000 0.205 293 G HA3 0.015 3.975 3.960 -0.000 0.000 0.205 293 G C 0.503 175.432 174.900 0.049 0.000 1.270 293 G CA 0.244 45.357 45.100 0.022 0.000 0.974 293 G HN 2.015 nan 8.290 nan 0.000 0.542 294 V N 0.087 120.001 119.914 0.000 0.000 2.720 294 V HA 0.025 4.145 4.120 -0.000 0.000 0.256 294 V C 2.743 178.846 176.094 0.014 0.000 1.082 294 V CA 3.054 65.353 62.300 -0.002 0.000 1.101 294 V CB -0.140 31.611 31.823 -0.120 0.000 0.693 294 V HN 1.634 nan 8.190 nan 0.000 0.479 295 V N 1.579 121.495 119.914 0.004 0.000 3.141 295 V HA -0.018 4.102 4.120 -0.000 0.000 0.265 295 V C 1.398 177.528 176.094 0.060 0.000 1.126 295 V CA 1.403 63.712 62.300 0.015 0.000 1.141 295 V CB -0.891 30.934 31.823 0.002 0.000 0.743 295 V HN 0.906 nan 8.190 nan 0.000 0.492 296 T N 0.269 114.887 114.554 0.107 0.000 2.884 296 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 296 T C 0.065 174.817 174.700 0.087 0.000 0.998 296 T CA -0.016 62.163 62.100 0.132 0.000 1.124 296 T CB 1.395 70.435 68.868 0.287 0.000 0.931 296 T HN 0.491 nan 8.240 nan 0.000 0.531 297 A N 4.673 127.514 122.820 0.036 0.000 2.437 297 A HA 0.558 4.878 4.320 -0.000 0.000 0.303 297 A C 0.205 177.786 177.584 -0.005 0.000 1.324 297 A CA -0.774 51.274 52.037 0.020 0.000 0.983 297 A CB -0.684 18.319 19.000 0.004 0.000 1.142 297 A HN 0.895 nan 8.150 nan 0.000 0.541 298 I N 4.176 124.764 120.570 0.030 0.000 2.378 298 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 298 I C -2.191 173.944 176.117 0.030 0.000 0.992 298 I CA -2.233 59.080 61.300 0.022 0.000 1.154 298 I CB 1.999 40.043 38.000 0.074 0.000 1.315 298 I HN 0.404 nan 8.210 nan 0.000 0.448 299 P HA 0.164 nan 4.420 nan 0.000 0.269 299 P C -2.482 174.840 177.300 0.037 0.000 1.209 299 P CA -0.822 62.291 63.100 0.021 0.000 0.776 299 P CB -0.306 31.400 31.700 0.011 0.000 0.876 300 P HA 0.149 nan 4.420 nan 0.000 0.268 300 P C 0.877 178.207 177.300 0.050 0.000 1.205 300 P CA 0.054 63.187 63.100 0.056 0.000 0.771 300 P CB 0.410 32.145 31.700 0.057 0.000 0.858 301 I N 0.175 120.778 120.570 0.055 0.000 2.226 301 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 301 I C 1.270 177.416 176.117 0.049 0.000 1.100 301 I CA 1.542 62.866 61.300 0.040 0.000 1.374 301 I CB 0.030 38.041 38.000 0.019 0.000 1.057 301 I HN 0.461 nan 8.210 nan 0.000 0.413 302 E N 0.882 121.127 120.200 0.075 0.000 2.292 302 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 302 E C -0.771 175.867 176.600 0.063 0.000 0.881 302 E CA -0.762 55.686 56.400 0.081 0.000 0.754 302 E CB 1.480 31.266 29.700 0.143 0.000 1.201 302 E HN -0.094 nan 8.360 nan 0.000 0.425 303 K N 3.321 123.745 120.400 0.040 0.000 2.273 303 K HA 0.163 4.483 4.320 -0.000 0.000 0.287 303 K C -0.548 176.054 176.600 0.004 0.000 1.089 303 K CA -0.159 56.142 56.287 0.022 0.000 0.909 303 K CB 0.390 32.902 32.500 0.019 0.000 1.123 303 K HN 0.557 nan 8.250 nan 0.000 0.473 304 T N 1.885 116.424 114.554 -0.024 0.000 2.922 304 T HA 0.272 4.622 4.350 -0.000 0.000 0.285 304 T C -1.758 172.914 174.700 -0.047 0.000 1.005 304 T CA -1.918 60.136 62.100 -0.077 0.000 1.061 304 T CB 1.330 70.077 68.868 -0.202 0.000 1.007 304 T HN 0.309 nan 8.240 nan 0.000 0.502 305 P HA -0.005 nan 4.420 nan 0.000 0.215 305 P C 0.241 177.535 177.300 -0.011 0.000 1.157 305 P CA 0.906 63.997 63.100 -0.016 0.000 0.874 305 P CB 0.008 31.703 31.700 -0.007 0.000 0.790 306 I N -0.126 120.430 120.570 -0.023 0.000 2.315 306 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 306 I C -2.315 173.796 176.117 -0.010 0.000 1.006 306 I CA -3.660 57.636 61.300 -0.006 0.000 1.265 306 I CB 0.380 38.383 38.000 0.005 0.000 1.387 306 I HN -0.228 nan 8.210 nan 0.000 0.475 307 P HA 0.041 nan 4.420 nan 0.000 0.263 307 P C -0.277 177.046 177.300 0.037 0.000 1.175 307 P CA 0.683 63.791 63.100 0.012 0.000 0.761 307 P CB 0.549 32.255 31.700 0.010 0.000 0.794 308 T N 1.512 116.098 114.554 0.054 0.000 2.932 308 T HA 0.658 5.008 4.350 -0.000 0.000 0.318 308 T C -0.361 174.416 174.700 0.128 0.000 1.265 308 T CA -0.488 61.693 62.100 0.134 0.000 1.036 308 T CB 1.594 70.517 68.868 0.091 0.000 1.209 308 T HN 0.408 nan 8.240 nan 0.000 0.484 309 G N 0.253 109.154 108.800 0.169 0.000 2.714 309 G HA2 0.659 4.619 3.960 -0.000 0.000 0.292 309 G HA3 0.659 4.619 3.960 -0.000 0.000 0.292 309 G C -1.042 173.955 174.900 0.162 0.000 1.308 309 G CA -0.527 44.646 45.100 0.121 0.000 0.964 309 G HN 0.704 nan 8.290 nan 0.000 0.484 310 V N 2.010 121.996 119.914 0.121 0.000 2.498 310 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 310 V C -1.816 174.350 176.094 0.121 0.000 1.048 310 V CA -1.838 60.533 62.300 0.118 0.000 0.967 310 V CB 1.498 33.375 31.823 0.089 0.000 0.988 310 V HN 0.594 nan 8.190 nan 0.000 0.473 311 P HA 0.339 nan 4.420 nan 0.000 0.274 311 P C -1.604 175.745 177.300 0.081 0.000 1.231 311 P CA -0.554 62.608 63.100 0.103 0.000 0.790 311 P CB 0.708 32.455 31.700 0.077 0.000 0.951 312 K N 0.957 121.407 120.400 0.083 0.000 2.449 312 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 312 K C 0.361 176.967 176.600 0.010 0.000 0.989 312 K CA -0.396 55.922 56.287 0.052 0.000 0.916 312 K CB 0.744 33.285 32.500 0.068 0.000 1.136 312 K HN 0.442 nan 8.250 nan 0.000 0.439 313 T N -1.693 112.851 114.554 -0.018 0.000 2.881 313 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 313 T C 1.516 176.183 174.700 -0.054 0.000 0.982 313 T CA -0.459 61.610 62.100 -0.052 0.000 0.989 313 T CB 1.516 70.339 68.868 -0.075 0.000 1.058 313 T HN 0.444 nan 8.240 nan 0.000 0.529 314 G N 0.192 108.945 108.800 -0.077 0.000 2.491 314 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 314 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 314 G C 1.416 176.317 174.900 0.001 0.000 1.180 314 G CA 1.238 46.302 45.100 -0.060 0.000 0.774 314 G HN 0.811 nan 8.290 nan 0.000 0.562 315 M N -0.269 119.328 119.600 -0.004 0.000 2.117 315 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 315 M C 2.660 178.967 176.300 0.012 0.000 1.065 315 M CA 1.526 56.844 55.300 0.030 0.000 1.114 315 M CB -0.158 32.456 32.600 0.023 0.000 1.361 315 M HN 0.274 nan 8.290 nan 0.000 0.408 316 M N 0.022 119.613 119.600 -0.016 0.000 2.082 316 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 316 M C 1.999 178.257 176.300 -0.071 0.000 1.069 316 M CA 1.836 57.115 55.300 -0.035 0.000 1.102 316 M CB -0.578 32.008 32.600 -0.023 0.000 1.336 316 M HN 0.348 nan 8.290 nan 0.000 0.404 317 I N -0.386 120.154 120.570 -0.051 0.000 2.315 317 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 317 I C 2.186 178.276 176.117 -0.045 0.000 1.117 317 I CA 1.232 62.494 61.300 -0.064 0.000 1.404 317 I CB -0.465 37.518 38.000 -0.029 0.000 1.071 317 I HN 0.329 nan 8.210 nan 0.000 0.419 318 E N 0.565 120.774 120.200 0.016 0.000 2.110 318 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 318 E C 2.216 178.818 176.600 0.003 0.000 0.988 318 E CA 1.154 57.585 56.400 0.051 0.000 0.804 318 E CB -0.065 29.717 29.700 0.138 0.000 0.745 318 E HN 0.575 nan 8.360 nan 0.000 0.458 319 Q N 0.042 119.829 119.800 -0.022 0.000 2.079 319 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 319 Q C 2.237 178.171 176.000 -0.110 0.000 0.974 319 Q CA 1.213 56.991 55.803 -0.041 0.000 0.840 319 Q CB -0.087 28.634 28.738 -0.027 0.000 0.898 319 Q HN 0.308 nan 8.270 nan 0.000 0.430 320 M N 0.342 119.802 119.600 -0.232 0.000 2.082 320 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 320 M C 2.400 178.581 176.300 -0.198 0.000 1.069 320 M CA 1.748 56.802 55.300 -0.409 0.000 1.102 320 M CB -0.481 31.755 32.600 -0.607 0.000 1.336 320 M HN 0.268 nan 8.290 nan 0.000 0.404 321 A N -0.029 122.718 122.820 -0.123 0.000 1.933 321 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 321 A C 2.140 179.689 177.584 -0.059 0.000 1.175 321 A CA 1.721 53.712 52.037 -0.077 0.000 0.628 321 A CB -0.613 18.357 19.000 -0.050 0.000 0.814 321 A HN 0.485 nan 8.150 nan 0.000 0.444 322 M N -0.775 118.807 119.600 -0.030 0.000 2.099 322 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 322 M C 2.592 178.936 176.300 0.074 0.000 1.067 322 M CA 1.424 56.740 55.300 0.027 0.000 1.124 322 M CB -0.402 32.212 32.600 0.023 0.000 1.353 322 M HN 0.480 nan 8.290 nan 0.000 0.410 323 A N -0.244 122.592 122.820 0.027 0.000 1.877 323 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 323 A C 2.214 179.854 177.584 0.093 0.000 1.186 323 A CA 1.676 53.769 52.037 0.093 0.000 0.620 323 A CB -1.021 18.051 19.000 0.121 0.000 0.822 323 A HN 0.298 nan 8.150 nan 0.000 0.443 324 V N -0.218 119.694 119.914 -0.004 0.000 2.358 324 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 324 V C 3.060 178.959 176.094 -0.325 0.000 1.047 324 V CA 1.874 64.074 62.300 -0.167 0.000 1.035 324 V CB -1.146 30.600 31.823 -0.128 0.000 0.658 324 V HN 0.625 nan 8.190 nan 0.000 0.452 325 A N -1.127 121.567 122.820 -0.211 0.000 1.877 325 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 325 A C 2.123 179.546 177.584 -0.270 0.000 1.186 325 A CA 1.850 53.731 52.037 -0.260 0.000 0.620 325 A CB -0.806 18.057 19.000 -0.228 0.000 0.822 325 A HN 0.668 nan 8.150 nan 0.000 0.443 326 H N -0.253 118.727 119.070 -0.149 0.000 2.389 326 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 326 H C 1.905 177.236 175.328 0.006 0.000 1.081 326 H CA 1.636 57.634 56.048 -0.084 0.000 1.345 326 H CB -0.216 29.443 29.762 -0.172 0.000 1.393 326 H HN 0.670 nan 8.280 nan 0.000 0.520 327 N N 0.248 119.006 118.700 0.096 0.000 2.188 327 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 327 N C 1.911 177.374 175.510 -0.077 0.000 1.018 327 N CA 0.634 53.736 53.050 0.086 0.000 0.858 327 N CB 0.152 38.745 38.487 0.178 0.000 0.989 327 N HN 0.217 nan 8.380 nan 0.000 0.426 328 I N 0.381 120.728 120.570 -0.371 0.000 2.193 328 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 328 I C 2.114 177.987 176.117 -0.407 0.000 1.084 328 I CA 0.776 61.736 61.300 -0.567 0.000 1.365 328 I CB -0.231 37.323 38.000 -0.744 0.000 1.064 328 I HN -0.035 nan 8.210 nan 0.000 0.410 329 V N 1.352 121.104 119.914 -0.270 0.000 2.332 329 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 329 V C 2.147 178.210 176.094 -0.051 0.000 1.055 329 V CA 2.100 64.305 62.300 -0.158 0.000 1.038 329 V CB -0.857 30.866 31.823 -0.166 0.000 0.651 329 V HN 0.443 nan 8.190 nan 0.000 0.450 330 N N 0.070 118.778 118.700 0.012 0.000 2.166 330 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 330 N C 1.615 177.171 175.510 0.077 0.000 1.019 330 N CA 1.702 54.798 53.050 0.078 0.000 0.856 330 N CB -0.469 38.104 38.487 0.144 0.000 0.993 330 N HN 0.632 nan 8.380 nan 0.000 0.426 331 D N 0.059 120.505 120.400 0.076 0.000 2.117 331 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 331 D C 1.860 178.255 176.300 0.159 0.000 0.987 331 D CA 0.737 54.827 54.000 0.149 0.000 0.829 331 D CB 0.016 40.972 40.800 0.260 0.000 0.961 331 D HN 0.214 nan 8.370 nan 0.000 0.460 332 I N -0.138 120.489 120.570 0.095 0.000 2.252 332 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 332 I C 2.019 178.190 176.117 0.090 0.000 1.102 332 I CA 0.950 62.322 61.300 0.121 0.000 1.385 332 I CB -0.162 37.872 38.000 0.058 0.000 1.064 332 I HN -0.073 nan 8.210 nan 0.000 0.414 333 R N 0.918 121.455 120.500 0.061 0.000 2.335 333 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 333 R C 0.315 176.652 176.300 0.062 0.000 0.940 333 R CA 0.004 56.137 56.100 0.055 0.000 1.086 333 R CB -0.316 30.011 30.300 0.044 0.000 1.073 333 R HN 0.266 nan 8.270 nan 0.000 0.504 334 N N 1.297 120.042 118.700 0.075 0.000 2.735 334 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 334 N C -1.303 174.244 175.510 0.063 0.000 1.083 334 N CA 0.500 53.592 53.050 0.071 0.000 0.703 334 N CB -1.119 37.404 38.487 0.060 0.000 1.005 334 N HN 0.225 nan 8.380 nan 0.000 0.550 335 N N 0.344 119.086 118.700 0.069 0.000 2.437 335 N HA 0.355 5.095 4.740 -0.000 0.000 0.259 335 N C -1.668 173.880 175.510 0.063 0.000 0.983 335 N CA -1.972 51.117 53.050 0.065 0.000 0.937 335 N CB 1.254 39.787 38.487 0.077 0.000 1.122 335 N HN 0.043 nan 8.380 nan 0.000 0.499 336 P HA 0.002 nan 4.420 nan 0.000 0.226 336 P C -0.571 176.733 177.300 0.007 0.000 1.153 336 P CA 0.461 63.580 63.100 0.033 0.000 0.777 336 P CB 0.281 31.993 31.700 0.021 0.000 0.794 337 D N 1.479 121.871 120.400 -0.013 0.000 2.458 337 D HA 0.125 4.765 4.640 -0.000 0.000 0.243 337 D C 0.543 176.760 176.300 -0.139 0.000 1.146 337 D CA 0.798 54.730 54.000 -0.112 0.000 0.877 337 D CB 0.733 41.457 40.800 -0.126 0.000 1.176 337 D HN 0.114 nan 8.370 nan 0.000 0.461 338 K N 1.872 122.126 120.400 -0.242 0.000 2.385 338 K HA 0.444 4.764 4.320 -0.000 0.000 0.248 338 K C -0.959 175.423 176.600 -0.363 0.000 0.955 338 K CA -0.839 55.361 56.287 -0.144 0.000 0.816 338 K CB 1.829 34.343 32.500 0.024 0.000 1.250 338 K HN 0.320 nan 8.250 nan 0.000 0.434 339 Y N -0.253 120.102 120.300 0.091 0.000 2.446 339 Y HA 0.508 5.058 4.550 -0.000 0.000 0.345 339 Y C -0.126 175.846 175.900 0.120 0.000 0.984 339 Y CA -0.907 57.237 58.100 0.072 0.000 1.058 339 Y CB 2.239 40.713 38.460 0.024 0.000 1.220 339 Y HN 0.623 nan 8.280 nan 0.000 0.455 340 A N 4.344 127.322 122.820 0.264 0.000 2.337 340 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 340 A C -2.813 174.902 177.584 0.218 0.000 1.146 340 A CA -2.084 50.104 52.037 0.252 0.000 0.800 340 A CB 0.750 19.871 19.000 0.202 0.000 1.220 340 A HN 0.423 nan 8.150 nan 0.000 0.472 341 P HA 0.161 nan 4.420 nan 0.000 0.275 341 P C 0.301 177.670 177.300 0.115 0.000 1.228 341 P CA -0.242 62.909 63.100 0.085 0.000 0.786 341 P CB 1.076 32.739 31.700 -0.063 0.000 0.927 342 R N 2.930 123.487 120.500 0.094 0.000 2.096 342 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 342 R C 0.660 176.986 176.300 0.044 0.000 1.127 342 R CA 1.003 57.149 56.100 0.076 0.000 0.968 342 R CB -1.279 29.027 30.300 0.010 0.000 0.861 342 R HN 0.327 nan 8.270 nan 0.000 0.440 343 L N 1.257 122.495 121.223 0.026 0.000 3.548 343 L HA -0.206 4.134 4.340 -0.000 0.000 0.443 343 L C -0.454 176.403 176.870 -0.023 0.000 1.286 343 L CA 1.285 56.133 54.840 0.014 0.000 0.863 343 L CB -2.752 39.347 42.059 0.067 0.000 1.734 343 L HN 0.481 nan 8.230 nan 0.000 0.873 344 S N -1.695 113.983 115.700 -0.036 0.000 2.693 344 S HA 0.936 5.406 4.470 -0.000 0.000 0.276 344 S C 0.206 174.780 174.600 -0.043 0.000 1.192 344 S CA -0.171 57.980 58.200 -0.082 0.000 0.994 344 S CB 2.562 65.731 63.200 -0.053 0.000 1.012 344 S HN 1.414 nan 8.310 nan 0.000 0.550 345 A N 0.821 123.594 122.820 -0.079 0.000 2.491 345 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 345 A C -0.605 177.009 177.584 0.051 0.000 1.047 345 A CA -0.832 51.188 52.037 -0.028 0.000 0.735 345 A CB 0.585 19.533 19.000 -0.086 0.000 1.281 345 A HN 0.786 nan 8.150 nan 0.000 0.398 349 A N 3.935 126.697 122.820 -0.095 0.000 2.294 349 A HA 0.494 4.814 4.320 -0.000 0.000 0.316 349 A C -0.474 176.750 177.584 -0.599 0.000 1.359 349 A CA -0.265 51.684 52.037 -0.148 0.000 0.956 349 A CB 0.350 19.420 19.000 0.117 0.000 1.155 349 A HN 0.622 nan 8.150 nan 0.000 0.544 350 D N 1.913 122.159 120.400 -0.255 0.000 2.390 350 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 350 D C -0.163 176.062 176.300 -0.126 0.000 1.144 350 D CA 0.039 53.925 54.000 -0.190 0.000 0.880 350 D CB 0.254 41.197 40.800 0.240 0.000 1.182 350 D HN 0.359 nan 8.370 nan 0.000 0.451 351 F N 1.351 121.342 119.950 0.069 0.000 2.682 351 F HA 0.360 4.887 4.527 -0.000 0.000 0.308 351 F C 1.738 177.519 175.800 -0.031 0.000 1.093 351 F CA 0.069 58.102 58.000 0.055 0.000 1.244 351 F CB 0.464 39.505 39.000 0.068 0.000 1.052 351 F HN 0.593 nan 8.300 nan 0.000 0.573 352 G N 1.303 110.068 108.800 -0.058 0.000 1.929 352 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 352 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 352 G C 1.068 175.327 174.900 -1.068 0.000 2.200 352 G CA 0.140 44.865 45.100 -0.624 0.000 1.552 352 G HN 0.340 nan 8.290 nan 0.000 0.498 353 E N 1.137 120.824 120.200 -0.855 0.000 2.364 353 E HA 0.330 4.680 4.350 -0.000 0.000 0.196 353 E C 0.479 176.811 176.600 -0.448 0.000 0.990 353 E CA 0.909 56.898 56.400 -0.685 0.000 0.886 353 E CB 0.203 29.766 29.700 -0.229 0.000 0.866 353 E HN 0.601 nan 8.360 nan 0.000 0.493 354 D N 0.561 120.827 120.400 -0.224 0.000 2.585 354 D HA 0.686 5.326 4.640 -0.000 0.000 0.254 354 D C -0.766 175.462 176.300 -0.120 0.000 1.067 354 D CA -1.073 52.875 54.000 -0.087 0.000 1.090 354 D CB 1.334 42.159 40.800 0.042 0.000 1.408 354 D HN 0.143 nan 8.370 nan 0.000 0.554 355 A N -1.252 121.424 122.820 -0.240 0.000 2.610 355 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 355 A C -0.524 176.730 177.584 -0.550 0.000 1.086 355 A CA -0.545 51.107 52.037 -0.641 0.000 0.677 355 A CB 1.421 20.148 19.000 -0.455 0.000 1.278 355 A HN 0.826 nan 8.150 nan 0.000 0.414 356 G N -0.382 107.978 108.800 -0.733 0.000 2.343 356 G HA2 0.551 4.510 3.960 -0.000 0.000 0.319 356 G HA3 0.551 4.510 3.960 -0.000 0.000 0.319 356 G C -1.040 173.553 174.900 -0.511 0.000 1.126 356 G CA -0.304 44.562 45.100 -0.391 0.000 0.889 356 G HN 0.890 nan 8.290 nan 0.000 0.457 357 F N 3.206 122.719 119.950 -0.730 0.000 2.388 357 F HA 0.717 5.244 4.527 -0.000 0.000 0.358 357 F C -1.333 174.127 175.800 -0.566 0.000 1.122 357 F CA -1.365 56.336 58.000 -0.500 0.000 1.056 357 F CB 0.963 39.768 39.000 -0.325 0.000 1.155 357 F HN 0.284 nan 8.300 nan 0.000 0.461 358 F N 7.636 127.313 119.950 -0.455 0.000 2.507 358 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 358 F C -1.043 174.529 175.800 -0.380 0.000 1.136 358 F CA -0.981 56.857 58.000 -0.271 0.000 0.930 358 F CB 1.569 40.431 39.000 -0.229 0.000 1.166 358 F HN 0.374 nan 8.300 nan 0.000 0.436 359 F N 2.951 122.799 119.950 -0.170 0.000 2.507 359 F HA 0.853 5.379 4.527 -0.000 0.000 0.325 359 F C -1.087 174.704 175.800 -0.015 0.000 1.116 359 F CA -0.671 57.242 58.000 -0.146 0.000 0.930 359 F CB 1.205 40.172 39.000 -0.055 0.000 1.146 359 F HN 0.550 nan 8.300 nan 0.000 0.447 360 A N 4.543 126.904 122.820 -0.765 0.000 2.359 360 A HA 0.540 4.860 4.320 -0.000 0.000 0.303 360 A C -1.973 175.114 177.584 -0.829 0.000 1.066 360 A CA -0.529 51.121 52.037 -0.644 0.000 0.730 360 A CB 1.318 20.148 19.000 -0.284 0.000 1.211 360 A HN 0.673 nan 8.150 nan 0.000 0.439 361 D N 3.300 123.294 120.400 -0.678 0.000 2.473 361 D HA 0.581 5.221 4.640 -0.000 0.000 0.253 361 D C -2.855 173.333 176.300 -0.187 0.000 1.233 361 D CA -1.418 52.328 54.000 -0.423 0.000 0.908 361 D CB 2.319 42.912 40.800 -0.344 0.000 1.170 361 D HN 0.210 nan 8.370 nan 0.000 0.558 362 P HA 0.104 nan 4.420 nan 0.000 0.276 362 P C 1.063 178.283 177.300 -0.132 0.000 1.261 362 P CA -0.653 62.375 63.100 -0.120 0.000 0.800 362 P CB 1.045 32.719 31.700 -0.043 0.000 1.066 363 V N 0.278 120.124 119.914 -0.115 0.000 2.343 363 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 363 V C 1.287 177.347 176.094 -0.057 0.000 1.051 363 V CA 1.596 63.838 62.300 -0.097 0.000 1.036 363 V CB -0.920 30.861 31.823 -0.070 0.000 0.654 363 V HN 0.417 nan 8.190 nan 0.000 0.451 364 I N 2.160 122.715 120.570 -0.025 0.000 2.379 364 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 364 I C -2.195 173.914 176.117 -0.012 0.000 1.063 364 I CA -1.722 59.574 61.300 -0.006 0.000 1.351 364 I CB 0.683 38.697 38.000 0.024 0.000 1.410 364 I HN 0.129 nan 8.210 nan 0.000 0.505 365 P HA 0.124 nan 4.420 nan 0.000 0.270 365 P C -2.377 174.922 177.300 -0.000 0.000 1.223 365 P CA -0.882 62.209 63.100 -0.015 0.000 0.785 365 P CB -0.294 31.397 31.700 -0.015 0.000 0.923 366 P HA 0.250 nan 4.420 nan 0.000 0.275 366 P C -0.531 176.764 177.300 -0.010 0.000 1.228 366 P CA -0.066 63.033 63.100 -0.002 0.000 0.786 366 P CB 0.928 32.631 31.700 0.005 0.000 0.927 367 R N 1.257 121.746 120.500 -0.019 0.000 2.540 367 R HA 0.204 4.544 4.340 -0.000 0.000 0.287 367 R C 0.970 177.259 176.300 -0.017 0.000 0.980 367 R CA -0.560 55.519 56.100 -0.036 0.000 0.966 367 R CB 1.097 31.361 30.300 -0.060 0.000 1.106 367 R HN 0.444 nan 8.270 nan 0.000 0.480 368 E N 1.451 121.640 120.200 -0.018 0.000 2.076 368 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 368 E C -0.178 176.434 176.600 0.019 0.000 0.979 368 E CA 1.314 57.721 56.400 0.011 0.000 0.807 368 E CB 0.476 30.192 29.700 0.026 0.000 0.761 368 E HN 0.304 nan 8.360 nan 0.000 0.454 369 R N -1.127 119.372 120.500 -0.001 0.000 2.629 369 R HA 0.419 4.759 4.340 -0.000 0.000 0.266 369 R C -1.681 174.603 176.300 -0.026 0.000 1.051 369 R CA -0.580 55.544 56.100 0.040 0.000 0.895 369 R CB 2.270 32.658 30.300 0.147 0.000 1.246 369 R HN 0.016 nan 8.270 nan 0.000 0.459 370 V N -0.447 119.493 119.914 0.044 0.000 3.001 370 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 370 V C -0.548 175.675 176.094 0.216 0.000 1.099 370 V CA -0.851 61.483 62.300 0.057 0.000 0.989 370 V CB 2.278 34.122 31.823 0.035 0.000 1.040 370 V HN 0.655 nan 8.190 nan 0.000 0.434 371 I N 1.463 122.228 120.570 0.324 0.000 2.499 371 I HA 0.583 4.753 4.170 -0.000 0.000 0.288 371 I C -0.510 175.795 176.117 0.312 0.000 1.048 371 I CA -0.233 61.274 61.300 0.345 0.000 1.062 371 I CB 2.500 40.780 38.000 0.466 0.000 1.238 371 I HN 0.724 nan 8.210 nan 0.000 0.426 372 T N 5.782 120.466 114.554 0.216 0.000 2.847 372 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 372 T C -0.570 174.177 174.700 0.079 0.000 0.998 372 T CA -0.709 61.461 62.100 0.117 0.000 0.967 372 T CB 1.121 70.078 68.868 0.149 0.000 0.954 372 T HN 0.451 nan 8.240 nan 0.000 0.441 373 K N 2.420 122.846 120.400 0.044 0.000 2.509 373 K HA 0.714 5.034 4.320 -0.000 0.000 0.266 373 K C -1.250 175.336 176.600 -0.025 0.000 0.987 373 K CA -0.930 55.416 56.287 0.098 0.000 0.868 373 K CB 2.881 35.542 32.500 0.268 0.000 1.421 373 K HN 0.383 nan 8.250 nan 0.000 0.444 374 M N 1.080 120.701 119.600 0.035 0.000 2.378 374 M HA 0.596 5.076 4.480 -0.000 0.000 0.289 374 M C -1.447 174.845 176.300 -0.013 0.000 1.136 374 M CA -0.200 55.073 55.300 -0.044 0.000 0.917 374 M CB 2.201 34.826 32.600 0.042 0.000 1.669 374 M HN 0.841 nan 8.290 nan 0.000 0.461 375 G N 2.730 111.396 108.800 -0.224 0.000 2.356 375 G HA2 0.202 4.162 3.960 -0.000 0.000 0.294 375 G HA3 0.202 4.162 3.960 -0.000 0.000 0.294 375 G C -0.717 174.041 174.900 -0.237 0.000 1.423 375 G CA -0.629 44.391 45.100 -0.132 0.000 0.806 375 G HN 0.779 nan 8.290 nan 0.000 0.527 376 K N -0.289 120.126 120.400 0.024 0.000 2.097 376 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 376 K C 2.227 178.958 176.600 0.219 0.000 1.049 376 K CA 2.028 58.383 56.287 0.114 0.000 0.933 376 K CB -0.092 32.565 32.500 0.263 0.000 0.717 376 K HN 0.700 nan 8.250 nan 0.000 0.442 377 W N 0.854 122.300 121.300 0.243 0.000 2.331 377 W HA -0.153 4.507 4.660 -0.000 0.000 0.291 377 W C 1.542 178.188 176.519 0.213 0.000 1.214 377 W CA 1.002 58.493 57.345 0.243 0.000 1.228 377 W CB -0.730 28.781 29.460 0.085 0.000 1.135 377 W HN -0.018 nan 8.180 nan 0.000 0.537 378 A N 0.938 123.217 122.820 -0.901 0.000 1.968 378 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 378 A C 2.187 179.631 177.584 -0.233 0.000 1.169 378 A CA 1.617 53.125 52.037 -0.882 0.000 0.638 378 A CB -1.503 16.758 19.000 -1.232 0.000 0.812 378 A HN 0.614 nan 8.150 nan 0.000 0.446 379 H N -1.791 117.107 119.070 -0.286 0.000 2.326 379 H HA -0.178 4.378 4.556 -0.000 0.000 0.301 379 H C 1.797 177.026 175.328 -0.165 0.000 1.081 379 H CA 2.091 57.986 56.048 -0.255 0.000 1.334 379 H CB -0.187 29.332 29.762 -0.404 0.000 1.385 379 H HN 0.530 nan 8.280 nan 0.000 0.504 380 Y N -0.332 119.878 120.300 -0.150 0.000 2.224 380 Y HA -0.168 4.381 4.550 -0.000 0.000 0.289 380 Y C 2.649 178.538 175.900 -0.019 0.000 1.146 380 Y CA 1.247 59.259 58.100 -0.146 0.000 1.182 380 Y CB -0.830 37.642 38.460 0.020 0.000 0.983 380 Y HN 0.185 nan 8.280 nan 0.000 0.524 381 F N 0.859 120.886 119.950 0.128 0.000 2.171 381 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 381 F C 2.430 178.307 175.800 0.129 0.000 1.090 381 F CA 1.655 59.743 58.000 0.148 0.000 1.293 381 F CB -0.146 38.986 39.000 0.220 0.000 1.013 381 F HN -0.112 nan 8.300 nan 0.000 0.486 382 K N -0.545 120.013 120.400 0.263 0.000 2.057 382 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 382 K C 1.870 178.555 176.600 0.141 0.000 1.050 382 K CA 1.834 58.262 56.287 0.235 0.000 0.935 382 K CB -0.260 32.336 32.500 0.160 0.000 0.715 382 K HN 0.225 nan 8.250 nan 0.000 0.439 383 T N 0.800 115.337 114.554 -0.029 0.000 2.746 383 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 383 T C 1.912 176.591 174.700 -0.035 0.000 1.039 383 T CA 1.284 63.345 62.100 -0.065 0.000 1.142 383 T CB -0.296 68.475 68.868 -0.162 0.000 0.866 383 T HN 0.356 nan 8.240 nan 0.000 0.444 384 A N 1.214 124.001 122.820 -0.055 0.000 1.877 384 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 384 A C 2.033 179.571 177.584 -0.076 0.000 1.186 384 A CA 1.400 53.371 52.037 -0.110 0.000 0.620 384 A CB -1.031 17.834 19.000 -0.225 0.000 0.822 384 A HN 0.463 nan 8.150 nan 0.000 0.443 385 F N 0.845 120.690 119.950 -0.175 0.000 2.171 385 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 385 F C 2.157 177.999 175.800 0.070 0.000 1.090 385 F CA 1.980 59.988 58.000 0.014 0.000 1.293 385 F CB -0.286 38.787 39.000 0.121 0.000 1.013 385 F HN 0.480 nan 8.300 nan 0.000 0.486 386 E N 0.382 120.543 120.200 -0.064 0.000 2.049 386 E HA -0.281 4.069 4.350 -0.000 0.000 0.198 386 E C 2.106 178.406 176.600 -0.500 0.000 1.007 386 E CA 1.721 57.842 56.400 -0.466 0.000 0.809 386 E CB -0.039 29.588 29.700 -0.122 0.000 0.749 386 E HN 0.192 nan 8.360 nan 0.000 0.450 387 K N 0.067 120.331 120.400 -0.226 0.000 2.063 387 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 387 K C 2.091 178.634 176.600 -0.095 0.000 1.048 387 K CA 1.438 57.644 56.287 -0.136 0.000 0.928 387 K CB -0.979 31.479 32.500 -0.071 0.000 0.713 387 K HN 0.369 nan 8.250 nan 0.000 0.442 388 Y N 0.467 120.618 120.300 -0.249 0.000 2.145 388 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 388 Y C 2.223 178.005 175.900 -0.196 0.000 1.145 388 Y CA 1.242 59.223 58.100 -0.199 0.000 1.148 388 Y CB -0.642 37.701 38.460 -0.195 0.000 0.981 388 Y HN 0.009 nan 8.280 nan 0.000 0.507 389 F N -0.038 119.446 119.950 -0.776 0.000 2.146 389 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 389 F C 2.021 177.515 175.800 -0.510 0.000 1.096 389 F CA 1.550 59.083 58.000 -0.778 0.000 1.275 389 F CB -0.396 38.124 39.000 -0.800 0.000 1.008 389 F HN 0.053 nan 8.300 nan 0.000 0.480 390 L N -1.397 119.635 121.223 -0.318 0.000 2.046 390 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 390 L C 2.253 179.010 176.870 -0.187 0.000 1.077 390 L CA 1.678 56.399 54.840 -0.198 0.000 0.747 390 L CB -0.881 41.090 42.059 -0.147 0.000 0.896 390 L HN 0.409 nan 8.230 nan 0.000 0.432 391 W N 1.293 122.401 121.300 -0.320 0.000 2.335 391 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 391 W C 2.517 178.832 176.519 -0.339 0.000 1.213 391 W CA 1.608 58.797 57.345 -0.261 0.000 1.274 391 W CB 0.019 29.364 29.460 -0.191 0.000 1.148 391 W HN -0.090 nan 8.180 nan 0.000 0.498 392 K N -0.297 119.905 120.400 -0.330 0.000 2.063 392 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 392 K C 1.777 178.028 176.600 -0.583 0.000 1.048 392 K CA 1.974 57.924 56.287 -0.561 0.000 0.928 392 K CB -0.853 31.206 32.500 -0.735 0.000 0.713 392 K HN 0.133 nan 8.250 nan 0.000 0.442 393 V N 1.457 121.011 119.914 -0.600 0.000 2.295 393 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 393 V C 2.178 178.154 176.094 -0.197 0.000 1.049 393 V CA 1.723 63.765 62.300 -0.430 0.000 1.024 393 V CB -0.477 30.960 31.823 -0.642 0.000 0.648 393 V HN 0.301 nan 8.190 nan 0.000 0.447 394 R N 0.146 120.478 120.500 -0.281 0.000 2.235 394 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 394 R C 1.407 177.570 176.300 -0.229 0.000 1.059 394 R CA 1.337 57.323 56.100 -0.190 0.000 0.997 394 R CB -0.230 29.941 30.300 -0.215 0.000 0.884 394 R HN 0.572 nan 8.270 nan 0.000 0.462 395 N N -1.171 117.184 118.700 -0.574 0.000 2.205 395 N HA 0.103 4.843 4.740 -0.000 0.000 0.201 395 N C 0.389 175.373 175.510 -0.877 0.000 1.128 395 N CA 0.589 53.224 53.050 -0.691 0.000 0.867 395 N CB 1.658 39.374 38.487 -1.286 0.000 0.996 395 N HN 0.237 nan 8.380 nan 0.000 0.503 396 G N 0.814 108.840 108.800 -1.289 0.000 2.137 396 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 396 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 396 G C -0.302 173.791 174.900 -1.344 0.000 1.002 396 G CA -0.175 43.523 45.100 -2.338 0.000 0.702 396 G HN 0.377 nan 8.290 nan 0.000 0.515 397 N N 0.003 118.277 118.700 -0.709 0.000 2.581 397 N HA 0.393 5.132 4.740 -0.000 0.000 0.279 397 N C 1.089 176.463 175.510 -0.226 0.000 1.124 397 N CA -0.837 51.997 53.050 -0.361 0.000 0.833 397 N CB 0.568 38.898 38.487 -0.263 0.000 1.338 397 N HN -0.072 nan 8.380 nan 0.000 0.533 398 I N 0.572 121.067 120.570 -0.125 0.000 3.251 398 I HA 0.142 4.312 4.170 -0.000 0.000 0.277 398 I C 0.787 176.839 176.117 -0.108 0.000 1.268 398 I CA 0.508 61.684 61.300 -0.207 0.000 1.449 398 I CB -0.729 37.152 38.000 -0.198 0.000 1.083 398 I HN 0.497 nan 8.210 nan 0.000 0.464 399 A N 2.286 125.061 122.820 -0.074 0.000 3.204 399 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 399 A C -2.459 175.092 177.584 -0.055 0.000 0.998 399 A CA -1.045 50.967 52.037 -0.043 0.000 0.891 399 A CB -0.323 18.666 19.000 -0.019 0.000 1.061 399 A HN -0.043 nan 8.150 nan 0.000 0.478 400 P HA 0.071 nan 4.420 nan 0.000 0.268 400 P C 1.306 178.533 177.300 -0.122 0.000 1.205 400 P CA 0.346 63.419 63.100 -0.044 0.000 0.771 400 P CB 1.185 32.886 31.700 0.002 0.000 0.858 401 S N 2.962 118.671 115.700 0.015 0.000 2.399 401 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 401 S C 1.738 176.362 174.600 0.040 0.000 1.022 401 S CA 1.278 59.496 58.200 0.031 0.000 0.983 401 S CB -1.545 61.699 63.200 0.074 0.000 0.803 401 S HN 0.551 nan 8.310 nan 0.000 0.480 402 F N 2.193 122.185 119.950 0.070 0.000 2.216 402 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 402 F C 2.223 178.072 175.800 0.082 0.000 1.085 402 F CA 1.140 59.178 58.000 0.063 0.000 1.326 402 F CB -0.748 38.279 39.000 0.044 0.000 1.027 402 F HN 0.308 nan 8.300 nan 0.000 0.497 403 E N 0.649 120.367 120.200 -0.803 0.000 2.051 403 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 403 E C 2.279 178.819 176.600 -0.101 0.000 0.991 403 E CA 1.366 57.479 56.400 -0.478 0.000 0.799 403 E CB -0.356 29.102 29.700 -0.403 0.000 0.748 403 E HN 0.683 nan 8.360 nan 0.000 0.449 404 E N 0.396 120.558 120.200 -0.064 0.000 2.085 404 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 404 E C 1.995 178.625 176.600 0.051 0.000 0.994 404 E CA 1.211 57.620 56.400 0.015 0.000 0.801 404 E CB 0.111 29.821 29.700 0.017 0.000 0.743 404 E HN 0.191 nan 8.360 nan 0.000 0.453 405 K N -0.042 120.395 120.400 0.062 0.000 2.057 405 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 405 K C 2.189 178.859 176.600 0.117 0.000 1.049 405 K CA 1.247 57.587 56.287 0.088 0.000 0.931 405 K CB -0.058 32.506 32.500 0.106 0.000 0.714 405 K HN 0.029 nan 8.250 nan 0.000 0.440 406 V N 1.494 121.505 119.914 0.162 0.000 2.343 406 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 406 V C 2.152 178.402 176.094 0.260 0.000 1.051 406 V CA 1.359 63.812 62.300 0.255 0.000 1.036 406 V CB -0.323 31.667 31.823 0.279 0.000 0.654 406 V HN 0.212 nan 8.190 nan 0.000 0.451 407 L N -0.123 121.193 121.223 0.155 0.000 2.083 407 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 407 L C 2.418 179.345 176.870 0.096 0.000 1.083 407 L CA 1.793 56.702 54.840 0.115 0.000 0.752 407 L CB -1.057 41.051 42.059 0.083 0.000 0.899 407 L HN 0.452 nan 8.230 nan 0.000 0.433 408 E N -0.335 119.919 120.200 0.090 0.000 2.047 408 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 408 E C 2.377 178.999 176.600 0.036 0.000 0.987 408 E CA 1.070 57.512 56.400 0.070 0.000 0.799 408 E CB -0.027 29.716 29.700 0.072 0.000 0.752 408 E HN 0.442 nan 8.360 nan 0.000 0.449 409 I N 0.057 120.641 120.570 0.023 0.000 2.127 409 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 409 I C 2.075 178.072 176.117 -0.199 0.000 1.075 409 I CA 1.379 62.614 61.300 -0.108 0.000 1.334 409 I CB -0.234 37.670 38.000 -0.159 0.000 1.040 409 I HN 0.121 nan 8.210 nan 0.000 0.405 410 F N -0.378 119.544 119.950 -0.046 0.000 2.270 410 F HA 0.055 4.582 4.527 -0.000 0.000 0.295 410 F C 1.786 177.506 175.800 -0.134 0.000 1.087 410 F CA 0.997 58.943 58.000 -0.090 0.000 1.365 410 F CB 0.097 39.038 39.000 -0.098 0.000 1.056 410 F HN -0.111 nan 8.300 nan 0.000 0.506 411 L N -0.934 120.302 121.223 0.021 0.000 3.135 411 L HA 0.216 4.556 4.340 -0.000 0.000 0.279 411 L C 0.261 177.123 176.870 -0.014 0.000 1.200 411 L CA -0.019 54.733 54.840 -0.146 0.000 1.016 411 L CB 0.087 41.843 42.059 -0.505 0.000 1.391 411 L HN -0.067 nan 8.230 nan 0.000 0.588 412 K N -0.017 120.401 120.400 0.031 0.000 3.069 412 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 412 K C -0.131 176.517 176.600 0.080 0.000 1.082 412 K CA 0.182 56.510 56.287 0.069 0.000 0.782 412 K CB -1.807 30.742 32.500 0.082 0.000 1.230 412 K HN 0.094 nan 8.250 nan 0.000 0.488 413 V N 1.895 121.850 119.914 0.067 0.000 2.498 413 V HA 0.148 4.268 4.120 -0.000 0.000 0.279 413 V C 0.286 176.400 176.094 0.034 0.000 1.048 413 V CA -0.410 61.904 62.300 0.024 0.000 0.967 413 V CB 0.794 32.669 31.823 0.086 0.000 0.988 413 V HN 0.333 nan 8.190 nan 0.000 0.473 414 H N 4.707 123.827 119.070 0.084 0.000 2.505 414 H HA 0.532 5.088 4.556 -0.000 0.000 0.338 414 H C -2.320 173.040 175.328 0.054 0.000 1.057 414 H CA -2.634 53.448 56.048 0.057 0.000 1.202 414 H CB 1.321 31.112 29.762 0.047 0.000 1.466 414 H HN 0.295 nan 8.280 nan 0.000 0.499 415 P HA -0.036 nan 4.420 nan 0.000 0.220 415 P C 0.243 177.602 177.300 0.098 0.000 1.152 415 P CA 0.875 64.021 63.100 0.076 0.000 0.812 415 P CB 0.903 32.632 31.700 0.048 0.000 0.792 416 I N -4.084 116.562 120.570 0.127 0.000 2.934 416 I HA 0.607 4.777 4.170 -0.000 0.000 0.306 416 I C -1.169 175.070 176.117 0.204 0.000 1.110 416 I CA -1.384 59.993 61.300 0.129 0.000 1.019 416 I CB 2.903 40.900 38.000 -0.006 0.000 1.227 416 I HN -0.316 nan 8.210 nan 0.000 0.434 417 E N 3.690 124.038 120.200 0.247 0.000 2.293 417 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 417 E C -1.310 175.416 176.600 0.210 0.000 0.879 417 E CA -0.967 55.551 56.400 0.197 0.000 0.756 417 E CB 3.053 32.837 29.700 0.139 0.000 1.208 417 E HN 0.520 nan 8.360 nan 0.000 0.428 418 L N 1.872 123.145 121.223 0.082 0.000 2.601 418 L HA -0.039 4.301 4.340 -0.000 0.000 0.277 418 L C -0.145 176.662 176.870 -0.105 0.000 1.219 418 L CA 0.099 54.821 54.840 -0.198 0.000 0.915 418 L CB 0.147 42.101 42.059 -0.174 0.000 1.160 418 L HN 0.552 nan 8.230 nan 0.000 0.494 419 c N 5.625 124.143 118.600 -0.137 0.000 2.271 419 c HA 0.236 4.806 4.570 -0.000 0.000 0.323 419 c C 1.392 175.447 174.090 -0.058 0.000 1.245 419 c CA -1.018 55.284 56.329 -0.044 0.000 1.548 419 c CB 0.235 42.755 42.510 0.016 0.000 2.214 419 c HN 0.986 nan 8.230 nan 0.000 0.477 420 K N 2.061 122.439 120.400 -0.038 0.000 2.486 420 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 420 K C -0.263 176.327 176.600 -0.017 0.000 1.033 420 K CA 0.807 57.074 56.287 -0.033 0.000 1.004 420 K CB 0.226 32.711 32.500 -0.025 0.000 0.798 420 K HN 0.596 nan 8.250 nan 0.000 0.495 421 D N -0.290 120.106 120.400 -0.007 0.000 2.354 421 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 421 D C -0.192 176.114 176.300 0.010 0.000 1.361 421 D CA -0.756 53.244 54.000 0.001 0.000 0.992 421 D CB 0.726 41.527 40.800 0.000 0.000 1.409 421 D HN 0.069 nan 8.370 nan 0.000 0.573 422 c N 2.280 120.890 118.600 0.016 0.000 2.456 422 c HA 0.037 4.607 4.570 -0.000 0.000 0.279 422 c C 0.953 175.047 174.090 0.007 0.000 1.427 422 c CA 0.077 56.422 56.329 0.027 0.000 1.778 422 c CB -0.909 41.627 42.510 0.044 0.000 1.842 422 c HN 0.490 nan 8.230 nan 0.000 0.531 423 E N 0.816 121.015 120.200 -0.002 0.000 2.238 423 E HA 0.427 4.777 4.350 -0.000 0.000 0.264 423 E C 0.543 177.134 176.600 -0.014 0.000 1.136 423 E CA 0.297 56.689 56.400 -0.013 0.000 0.929 423 E CB 0.093 29.785 29.700 -0.013 0.000 1.010 423 E HN 0.643 nan 8.360 nan 0.000 0.440 424 G N 1.549 110.334 108.800 -0.025 0.000 2.352 424 G HA2 0.302 4.261 3.960 -0.000 0.000 0.302 424 G HA3 0.302 4.261 3.960 -0.000 0.000 0.302 424 G C -1.083 173.790 174.900 -0.046 0.000 1.370 424 G CA -0.569 44.515 45.100 -0.026 0.000 0.918 424 G HN 0.569 nan 8.290 nan 0.000 0.610 425 A N 1.079 123.873 122.820 -0.044 0.000 2.483 425 A HA 0.662 4.982 4.320 -0.000 0.000 0.238 425 A C -1.638 175.891 177.584 -0.092 0.000 1.070 425 A CA -0.441 51.556 52.037 -0.067 0.000 0.770 425 A CB -0.264 18.712 19.000 -0.040 0.000 1.008 425 A HN 0.591 nan 8.150 nan 0.000 0.497 426 P HA 0.222 nan 4.420 nan 0.000 0.268 426 P C 0.923 178.198 177.300 -0.042 0.000 1.205 426 P CA 1.428 64.378 63.100 -0.250 0.000 0.771 426 P CB 0.888 32.205 31.700 -0.638 0.000 0.858 427 G N 1.823 110.665 108.800 0.071 0.000 2.241 427 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 427 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 427 G C 0.328 175.264 174.900 0.059 0.000 0.998 427 G CA 0.340 45.497 45.100 0.095 0.000 0.621 427 G HN 0.882 nan 8.290 nan 0.000 0.519 428 S N 0.250 115.971 115.700 0.034 0.000 2.580 428 S HA 0.737 5.206 4.470 -0.000 0.000 0.274 428 S C 0.233 174.857 174.600 0.039 0.000 1.329 428 S CA -0.365 57.852 58.200 0.028 0.000 1.036 428 S CB 1.810 65.016 63.200 0.011 0.000 0.919 428 S HN 0.446 nan 8.310 nan 0.000 0.515 429 R N 1.236 121.757 120.500 0.035 0.000 2.340 429 R HA 0.427 4.767 4.340 -0.000 0.000 0.300 429 R C -0.012 176.308 176.300 0.033 0.000 1.069 429 R CA -0.519 55.606 56.100 0.041 0.000 0.984 429 R CB -0.263 30.059 30.300 0.037 0.000 1.003 429 R HN 0.811 nan 8.270 nan 0.000 0.459 430 c N 0.000 118.623 118.600 0.038 0.000 2.653 430 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 430 c CA 0.000 56.345 56.329 0.026 0.000 1.963 430 c CB 0.000 42.526 42.510 0.026 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568