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 2c2n_1_B DATA FIRST_RESID 26 DATA SEQUENCE CSVLLFPGQG SQVVGMGRGL LNYPRVRELY AAARRVLGYD LLELSLHGPQ DATA SEQUENCE ETLDRTVHCQ PAIFVASLAA VEKLHHLQPS VIENCVAAAG FSVGEFAALV DATA SEQUENCE FAGAMEFAEG LYAVKIRAEA MQEASEAVPS GMLSVLGQPQ SKFNFACLEA DATA SEQUENCE REHCKSLGIE NPVCEVSNYL FPDCRVISGH QEALRFLQKN SSKFHFRRTR DATA SEQUENCE MLPVSGAFHT RLMEPAVEPL TQALKAVDIK KPLVSVYSNV HGHRYRHPGH DATA SEQUENCE IHKLLAQQLV SPVKWEQTMH AIYEXXXXXX FPQTFEVGPG RQLGAILKSC DATA SEQUENCE NMQAWKSYSA VDVL 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 26 C HA 0.000 nan 4.460 nan 0.000 0.325 26 C C 0.000 175.063 174.990 0.122 0.000 1.270 26 C CA 0.000 59.069 59.018 0.084 0.000 1.963 26 C CB 0.000 27.781 27.740 0.068 0.000 2.134 27 S N 0.840 116.625 115.700 0.142 0.000 2.569 27 S HA 0.942 5.412 4.470 -0.000 0.000 0.280 27 S C -1.173 173.536 174.600 0.182 0.000 1.111 27 S CA -0.579 57.745 58.200 0.205 0.000 0.887 27 S CB 1.390 64.741 63.200 0.251 0.000 1.095 27 S HN 2.046 nan 8.310 nan 0.000 0.476 28 V N 2.309 122.349 119.914 0.211 0.000 2.487 28 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 28 V C -1.175 175.042 176.094 0.204 0.000 1.028 28 V CA -0.621 61.784 62.300 0.175 0.000 0.860 28 V CB 1.316 33.208 31.823 0.115 0.000 0.991 28 V HN 0.835 nan 8.190 nan 0.000 0.427 29 L N 6.189 127.508 121.223 0.160 0.000 2.282 29 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 29 L C -0.337 176.578 176.870 0.074 0.000 1.033 29 L CA 0.202 55.040 54.840 -0.004 0.000 0.807 29 L CB 1.329 43.227 42.059 -0.269 0.000 1.209 29 L HN 0.445 nan 8.230 nan 0.000 0.423 30 L N 4.127 125.351 121.223 0.003 0.000 2.322 30 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 30 L C -1.015 175.858 176.870 0.005 0.000 1.014 30 L CA -0.412 54.572 54.840 0.241 0.000 0.815 30 L CB 1.333 43.645 42.059 0.422 0.000 1.247 30 L HN 0.366 nan 8.230 nan 0.000 0.421 31 F N 3.509 123.619 119.950 0.266 0.000 2.449 31 F HA 0.462 4.989 4.527 -0.000 0.000 0.342 31 F C -2.014 173.884 175.800 0.163 0.000 1.127 31 F CA -2.180 55.926 58.000 0.176 0.000 0.975 31 F CB 1.474 40.572 39.000 0.164 0.000 1.146 31 F HN 0.254 nan 8.300 nan 0.000 0.444 32 P HA 0.333 nan 4.420 nan 0.000 0.275 32 P C -0.115 177.283 177.300 0.163 0.000 1.266 32 P CA -0.221 62.949 63.100 0.116 0.000 0.793 32 P CB 1.026 32.760 31.700 0.057 0.000 1.074 33 G N -1.114 107.734 108.800 0.081 0.000 3.175 33 G HA2 0.375 4.335 3.960 -0.000 0.000 0.255 33 G HA3 0.375 4.335 3.960 -0.000 0.000 0.255 33 G C -0.995 173.957 174.900 0.086 0.000 1.352 33 G CA -0.696 44.501 45.100 0.161 0.000 1.037 33 G HN 0.537 nan 8.290 nan 0.000 0.556 34 Q N -0.639 119.234 119.800 0.122 0.000 2.283 34 Q HA 0.370 4.710 4.340 -0.000 0.000 0.301 34 Q C 1.193 177.239 176.000 0.076 0.000 1.063 34 Q CA 1.772 57.637 55.803 0.105 0.000 0.952 34 Q CB 0.140 28.948 28.738 0.118 0.000 1.166 34 Q HN 1.467 nan 8.270 nan 0.000 0.381 35 G N 2.129 110.967 108.800 0.063 0.000 2.316 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 35 G C 0.801 175.706 174.900 0.009 0.000 0.999 35 G CA 0.197 45.314 45.100 0.028 0.000 0.649 35 G HN 0.576 nan 8.290 nan 0.000 0.489 36 S N 1.650 117.356 115.700 0.011 0.000 2.548 36 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 36 S C 1.234 175.860 174.600 0.044 0.000 0.976 36 S CA 0.748 58.957 58.200 0.014 0.000 0.908 36 S CB 0.069 63.274 63.200 0.007 0.000 0.781 36 S HN 0.864 nan 8.310 nan 0.000 0.519 37 Q N 1.728 121.565 119.800 0.061 0.000 2.395 37 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 37 Q C -0.457 175.579 176.000 0.060 0.000 1.026 37 Q CA 0.190 56.038 55.803 0.074 0.000 0.900 37 Q CB 0.849 29.642 28.738 0.092 0.000 1.266 37 Q HN 0.117 nan 8.270 nan 0.000 0.430 38 V N 2.364 122.314 119.914 0.060 0.000 2.852 38 V HA 0.207 4.327 4.120 -0.000 0.000 0.300 38 V C -0.854 175.266 176.094 0.043 0.000 1.205 38 V CA -0.875 61.453 62.300 0.047 0.000 0.940 38 V CB 2.398 34.246 31.823 0.041 0.000 1.047 38 V HN 0.725 nan 8.190 nan 0.000 0.429 39 V N 6.954 126.891 119.914 0.038 0.000 2.557 39 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 39 V C 1.650 177.754 176.094 0.016 0.000 1.026 39 V CA 2.055 64.372 62.300 0.029 0.000 1.137 39 V CB 0.347 32.193 31.823 0.038 0.000 0.917 39 V HN 1.794 nan 8.190 nan 0.000 0.484 40 G N 3.883 112.674 108.800 -0.015 0.000 2.218 40 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 40 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 40 G C 0.275 175.161 174.900 -0.023 0.000 0.994 40 G CA -0.018 45.064 45.100 -0.030 0.000 0.637 40 G HN 0.942 nan 8.290 nan 0.000 0.505 41 M N -0.137 119.467 119.600 0.007 0.000 2.290 41 M HA 0.435 4.915 4.480 -0.000 0.000 0.356 41 M C 1.363 177.677 176.300 0.023 0.000 1.448 41 M CA 1.722 57.045 55.300 0.038 0.000 0.993 41 M CB 0.545 33.191 32.600 0.077 0.000 1.934 41 M HN 1.684 nan 8.290 nan 0.000 0.461 42 G N 3.338 112.162 108.800 0.041 0.000 2.278 42 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.210 42 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.210 42 G C 0.795 175.678 174.900 -0.028 0.000 1.000 42 G CA 0.299 45.408 45.100 0.015 0.000 0.635 42 G HN 0.767 nan 8.290 nan 0.000 0.495 43 R N 1.338 121.816 120.500 -0.036 0.000 2.120 43 R HA 0.137 4.477 4.340 -0.000 0.000 0.234 43 R C 2.502 178.818 176.300 0.026 0.000 1.123 43 R CA 2.471 58.554 56.100 -0.028 0.000 0.975 43 R CB -0.802 29.483 30.300 -0.025 0.000 0.866 43 R HN 0.511 nan 8.270 nan 0.000 0.446 44 G N -1.052 107.780 108.800 0.053 0.000 2.920 44 G HA2 0.035 3.995 3.960 -0.000 0.000 0.208 44 G HA3 0.035 3.995 3.960 -0.000 0.000 0.208 44 G C 0.976 175.986 174.900 0.183 0.000 1.159 44 G CA 0.156 45.316 45.100 0.100 0.000 0.784 44 G HN 0.300 nan 8.290 nan 0.000 0.535 45 L N -0.929 120.395 121.223 0.168 0.000 2.685 45 L HA 0.321 4.661 4.340 -0.000 0.000 0.235 45 L C 2.363 179.399 176.870 0.277 0.000 1.070 45 L CA -0.039 54.944 54.840 0.239 0.000 0.888 45 L CB -0.102 42.056 42.059 0.166 0.000 1.203 45 L HN 0.054 nan 8.230 nan 0.000 0.499 46 L N 0.574 121.872 121.223 0.124 0.000 2.261 46 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 46 L C 1.419 178.293 176.870 0.005 0.000 1.114 46 L CA 1.620 56.489 54.840 0.048 0.000 0.777 46 L CB -0.492 41.549 42.059 -0.030 0.000 0.910 46 L HN 0.414 nan 8.230 nan 0.000 0.440 47 N N -2.172 116.493 118.700 -0.059 0.000 2.398 47 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 47 N C -0.480 174.747 175.510 -0.471 0.000 1.122 47 N CA -0.074 52.815 53.050 -0.269 0.000 0.866 47 N CB 0.218 38.490 38.487 -0.358 0.000 0.970 47 N HN 0.194 nan 8.380 nan 0.000 0.462 48 Y N 1.285 121.513 120.300 -0.120 0.000 2.310 48 Y HA 0.293 4.843 4.550 -0.000 0.000 0.326 48 Y C -1.863 173.961 175.900 -0.127 0.000 1.151 48 Y CA -2.710 55.268 58.100 -0.204 0.000 1.195 48 Y CB 0.472 38.839 38.460 -0.154 0.000 1.210 48 Y HN -0.038 nan 8.280 nan 0.000 0.483 49 P HA 0.118 nan 4.420 nan 0.000 0.269 49 P C 0.531 177.862 177.300 0.052 0.000 1.215 49 P CA 0.837 63.944 63.100 0.012 0.000 0.780 49 P CB 0.954 32.668 31.700 0.024 0.000 0.898 50 R N -0.419 120.097 120.500 0.028 0.000 3.603 50 R HA -0.189 4.151 4.340 -0.000 0.000 0.479 50 R C 1.378 177.673 176.300 -0.007 0.000 0.745 50 R CA 1.657 57.758 56.100 0.002 0.000 1.476 50 R CB -3.313 26.985 30.300 -0.003 0.000 2.147 50 R HN 0.337 nan 8.270 nan 0.000 0.447 51 V N 1.066 121.008 119.914 0.046 0.000 2.323 51 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 51 V C 2.619 178.813 176.094 0.166 0.000 1.041 51 V CA 2.266 64.627 62.300 0.101 0.000 1.025 51 V CB -0.439 31.486 31.823 0.170 0.000 0.656 51 V HN 0.741 nan 8.190 nan 0.000 0.451 52 R N -0.093 120.479 120.500 0.119 0.000 2.096 52 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 52 R C 2.305 178.664 176.300 0.098 0.000 1.127 52 R CA 1.645 57.818 56.100 0.122 0.000 0.968 52 R CB -0.289 30.044 30.300 0.054 0.000 0.861 52 R HN 0.531 nan 8.270 nan 0.000 0.440 53 E N 0.884 121.104 120.200 0.034 0.000 2.085 53 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 53 E C 1.979 178.540 176.600 -0.065 0.000 0.994 53 E CA 0.971 57.365 56.400 -0.009 0.000 0.801 53 E CB -0.259 29.421 29.700 -0.034 0.000 0.743 53 E HN 0.240 nan 8.360 nan 0.000 0.453 54 L N -0.485 120.646 121.223 -0.154 0.000 1.989 54 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 54 L C 2.253 179.012 176.870 -0.184 0.000 1.071 54 L CA 1.553 56.157 54.840 -0.394 0.000 0.749 54 L CB -0.469 41.284 42.059 -0.511 0.000 0.890 54 L HN 0.248 nan 8.230 nan 0.000 0.431 55 Y N -0.455 119.841 120.300 -0.006 0.000 2.224 55 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 55 Y C 2.583 178.517 175.900 0.057 0.000 1.146 55 Y CA 1.233 59.368 58.100 0.058 0.000 1.182 55 Y CB -0.608 37.874 38.460 0.037 0.000 0.983 55 Y HN 0.167 nan 8.280 nan 0.000 0.524 56 A N -0.101 122.822 122.820 0.172 0.000 1.902 56 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 56 A C 2.426 180.072 177.584 0.102 0.000 1.181 56 A CA 1.754 53.857 52.037 0.110 0.000 0.623 56 A CB -1.183 17.860 19.000 0.072 0.000 0.818 56 A HN 0.398 nan 8.150 nan 0.000 0.443 57 A N -0.211 122.673 122.820 0.107 0.000 1.930 57 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 57 A C 2.476 180.212 177.584 0.253 0.000 1.175 57 A CA 1.902 54.041 52.037 0.170 0.000 0.627 57 A CB -0.919 18.186 19.000 0.175 0.000 0.815 57 A HN 1.013 nan 8.150 nan 0.000 0.443 58 A N -0.214 122.790 122.820 0.306 0.000 1.933 58 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 58 A C 2.230 179.840 177.584 0.043 0.000 1.175 58 A CA 1.668 53.835 52.037 0.217 0.000 0.628 58 A CB -0.501 18.634 19.000 0.226 0.000 0.814 58 A HN 0.556 nan 8.150 nan 0.000 0.444 59 R N -0.613 119.917 120.500 0.050 0.000 2.105 59 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 59 R C 2.376 178.665 176.300 -0.018 0.000 1.135 59 R CA 1.628 57.715 56.100 -0.021 0.000 0.967 59 R CB -0.243 30.078 30.300 0.035 0.000 0.861 59 R HN 0.503 nan 8.270 nan 0.000 0.442 60 R N -0.332 120.186 120.500 0.029 0.000 2.073 60 R HA -0.051 4.288 4.340 -0.000 0.000 0.229 60 R C 2.224 178.536 176.300 0.019 0.000 1.120 60 R CA 1.335 57.453 56.100 0.029 0.000 0.967 60 R CB -0.030 30.297 30.300 0.044 0.000 0.862 60 R HN 0.111 nan 8.270 nan 0.000 0.436 61 V N 1.188 121.114 119.914 0.021 0.000 2.295 61 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 61 V C 2.175 178.272 176.094 0.005 0.000 1.049 61 V CA 1.642 63.951 62.300 0.015 0.000 1.024 61 V CB -0.299 31.521 31.823 -0.005 0.000 0.648 61 V HN 0.303 nan 8.190 nan 0.000 0.447 62 L N -0.305 120.870 121.223 -0.080 0.000 2.249 62 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 62 L C 1.903 178.753 176.870 -0.033 0.000 1.090 62 L CA 1.079 55.831 54.840 -0.148 0.000 0.802 62 L CB -0.456 41.283 42.059 -0.533 0.000 0.947 62 L HN 0.554 nan 8.230 nan 0.000 0.453 63 G N -0.514 108.266 108.800 -0.034 0.000 2.157 63 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 63 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 63 G C -0.024 174.992 174.900 0.193 0.000 0.982 63 G CA 0.243 45.399 45.100 0.094 0.000 0.650 63 G HN 0.445 nan 8.290 nan 0.000 0.527 64 Y N -2.125 118.218 120.300 0.072 0.000 2.625 64 Y HA 0.732 5.281 4.550 -0.000 0.000 0.338 64 Y C -0.683 175.260 175.900 0.072 0.000 1.123 64 Y CA -1.880 56.258 58.100 0.063 0.000 1.046 64 Y CB 0.780 39.274 38.460 0.057 0.000 1.299 64 Y HN -0.049 nan 8.280 nan 0.000 0.464 65 D N 2.185 122.707 120.400 0.203 0.000 2.455 65 D HA 0.038 4.678 4.640 -0.000 0.000 0.234 65 D C 0.654 177.055 176.300 0.168 0.000 1.224 65 D CA 0.217 54.293 54.000 0.126 0.000 0.999 65 D CB 0.747 41.616 40.800 0.115 0.000 1.072 65 D HN 0.753 nan 8.370 nan 0.000 0.514 66 L N 4.706 125.975 121.223 0.076 0.000 2.083 66 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 66 L C 1.877 178.862 176.870 0.191 0.000 1.083 66 L CA 1.349 56.291 54.840 0.171 0.000 0.752 66 L CB -0.452 41.678 42.059 0.118 0.000 0.899 66 L HN 0.408 nan 8.230 nan 0.000 0.433 67 L N -0.270 121.038 121.223 0.140 0.000 2.017 67 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 67 L C 2.697 179.490 176.870 -0.129 0.000 1.073 67 L CA 2.262 57.016 54.840 -0.143 0.000 0.745 67 L CB -1.093 40.792 42.059 -0.290 0.000 0.894 67 L HN 0.432 nan 8.230 nan 0.000 0.432 68 E N -0.568 119.617 120.200 -0.026 0.000 2.085 68 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 68 E C 2.251 178.858 176.600 0.012 0.000 0.994 68 E CA 1.527 57.936 56.400 0.016 0.000 0.801 68 E CB -0.792 28.969 29.700 0.102 0.000 0.743 68 E HN 0.528 nan 8.360 nan 0.000 0.453 69 L N 0.618 121.867 121.223 0.043 0.000 2.056 69 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 69 L C 2.545 179.423 176.870 0.013 0.000 1.078 69 L CA 2.568 57.427 54.840 0.032 0.000 0.749 69 L CB -0.824 41.255 42.059 0.033 0.000 0.901 69 L HN 0.243 nan 8.230 nan 0.000 0.433 70 S N -0.298 115.413 115.700 0.017 0.000 2.370 70 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 70 S C 1.917 176.467 174.600 -0.083 0.000 1.033 70 S CA 1.847 60.053 58.200 0.010 0.000 1.011 70 S CB -0.466 62.764 63.200 0.049 0.000 0.852 70 S HN 0.462 nan 8.310 nan 0.000 0.457 71 L N -0.391 120.694 121.223 -0.231 0.000 2.131 71 L HA 0.009 4.349 4.340 -0.000 0.000 0.206 71 L C 1.714 178.358 176.870 -0.377 0.000 1.087 71 L CA 1.312 55.897 54.840 -0.425 0.000 0.767 71 L CB -0.295 41.283 42.059 -0.802 0.000 0.917 71 L HN 0.409 nan 8.230 nan 0.000 0.441 72 H N -1.846 117.221 119.070 -0.005 0.000 3.170 72 H HA 0.312 4.868 4.556 -0.000 0.000 0.264 72 H C 1.179 176.507 175.328 0.001 0.000 1.113 72 H CA 0.089 56.135 56.048 -0.003 0.000 1.194 72 H CB 0.874 30.632 29.762 -0.007 0.000 1.553 72 H HN 0.307 nan 8.280 nan 0.000 0.538 73 G N 1.596 110.446 108.800 0.084 0.000 2.539 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 73 G C -2.151 172.772 174.900 0.038 0.000 1.233 73 G CA -0.565 44.566 45.100 0.052 0.000 0.936 73 G HN 0.215 nan 8.290 nan 0.000 0.571 74 P HA 0.368 nan 4.420 nan 0.000 0.272 74 P C 0.652 177.972 177.300 0.033 0.000 1.230 74 P CA -0.036 63.083 63.100 0.030 0.000 0.788 74 P CB 0.661 32.374 31.700 0.021 0.000 0.949 75 Q N 1.847 121.669 119.800 0.036 0.000 2.096 75 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 75 Q C 2.326 178.353 176.000 0.045 0.000 0.982 75 Q CA 2.731 58.558 55.803 0.041 0.000 0.850 75 Q CB -1.156 27.605 28.738 0.038 0.000 0.901 75 Q HN 0.575 nan 8.270 nan 0.000 0.422 76 E N -0.760 119.463 120.200 0.039 0.000 2.085 76 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 76 E C 1.987 178.621 176.600 0.057 0.000 0.994 76 E CA 1.884 58.309 56.400 0.042 0.000 0.801 76 E CB -1.381 28.338 29.700 0.032 0.000 0.743 76 E HN 0.601 nan 8.360 nan 0.000 0.453 77 T N 0.210 114.795 114.554 0.052 0.000 2.812 77 T HA -0.012 4.338 4.350 -0.000 0.000 0.264 77 T C 2.003 176.777 174.700 0.123 0.000 1.042 77 T CA 1.136 63.279 62.100 0.073 0.000 1.140 77 T CB -0.277 68.584 68.868 -0.011 0.000 0.870 77 T HN 0.290 nan 8.240 nan 0.000 0.445 78 L N 1.505 122.773 121.223 0.074 0.000 2.201 78 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 78 L C 1.476 178.425 176.870 0.132 0.000 1.105 78 L CA 1.718 56.620 54.840 0.103 0.000 0.775 78 L CB -0.538 41.565 42.059 0.073 0.000 0.913 78 L HN 0.036 nan 8.230 nan 0.000 0.440 79 D N -0.416 120.046 120.400 0.104 0.000 2.317 79 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 79 D C 0.684 177.043 176.300 0.099 0.000 0.966 79 D CA 0.319 54.375 54.000 0.094 0.000 0.876 79 D CB -0.040 40.803 40.800 0.071 0.000 0.927 79 D HN 0.332 nan 8.370 nan 0.000 0.519 80 R N 0.657 121.222 120.500 0.109 0.000 2.585 80 R HA 0.026 4.366 4.340 -0.000 0.000 0.275 80 R C 1.397 177.716 176.300 0.031 0.000 1.018 80 R CA 0.188 56.328 56.100 0.066 0.000 1.072 80 R CB 0.375 30.706 30.300 0.052 0.000 0.953 80 R HN -0.032 nan 8.270 nan 0.000 0.419 81 T N 1.806 116.373 114.554 0.022 0.000 2.653 81 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 81 T C 1.915 176.553 174.700 -0.104 0.000 1.035 81 T CA 1.984 64.075 62.100 -0.015 0.000 1.154 81 T CB -0.183 68.694 68.868 0.015 0.000 0.862 81 T HN 0.661 nan 8.240 nan 0.000 0.441 82 V N -0.264 119.533 119.914 -0.194 0.000 2.594 82 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 82 V C 2.061 177.991 176.094 -0.274 0.000 1.069 82 V CA 1.693 63.814 62.300 -0.299 0.000 1.082 82 V CB -0.765 30.800 31.823 -0.429 0.000 0.680 82 V HN 0.565 nan 8.190 nan 0.000 0.469 83 H N 0.357 119.437 119.070 0.018 0.000 2.506 83 H HA 0.124 4.680 4.556 -0.000 0.000 0.289 83 H C 2.591 177.973 175.328 0.091 0.000 1.009 83 H CA 1.463 57.558 56.048 0.079 0.000 1.303 83 H CB -0.488 29.304 29.762 0.050 0.000 1.453 83 H HN 0.732 nan 8.280 nan 0.000 0.526 84 C N 1.284 120.684 119.300 0.166 0.000 2.422 84 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 84 C C 2.375 177.432 174.990 0.110 0.000 1.305 84 C CA 0.450 59.549 59.018 0.136 0.000 1.757 84 C CB -0.806 26.999 27.740 0.109 0.000 1.962 84 C HN 0.429 nan 8.230 nan 0.000 0.499 85 Q N 1.986 121.816 119.800 0.050 0.000 1.993 85 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 85 Q C 0.035 176.072 176.000 0.061 0.000 0.984 85 Q CA 2.165 57.976 55.803 0.013 0.000 0.837 85 Q CB -1.217 27.455 28.738 -0.110 0.000 0.902 85 Q HN 0.550 nan 8.270 nan 0.000 0.423 86 P HA -0.140 nan 4.420 nan 0.000 0.218 86 P C 0.870 178.298 177.300 0.215 0.000 1.149 86 P CA 1.795 64.948 63.100 0.088 0.000 0.817 86 P CB -0.036 31.694 31.700 0.050 0.000 0.785 87 A N 0.046 122.996 122.820 0.217 0.000 1.902 87 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 87 A C 2.349 180.068 177.584 0.224 0.000 1.181 87 A CA 1.416 53.595 52.037 0.238 0.000 0.623 87 A CB -1.561 17.572 19.000 0.221 0.000 0.818 87 A HN 0.118 nan 8.150 nan 0.000 0.443 88 I N -1.871 118.821 120.570 0.204 0.000 2.179 88 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 88 I C 2.328 178.584 176.117 0.233 0.000 1.088 88 I CA 1.557 62.975 61.300 0.196 0.000 1.357 88 I CB -0.366 37.737 38.000 0.173 0.000 1.051 88 I HN 0.463 nan 8.210 nan 0.000 0.409 89 F N 1.425 121.438 119.950 0.104 0.000 2.065 89 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 89 F C 2.353 178.232 175.800 0.131 0.000 1.112 89 F CA 2.039 60.103 58.000 0.106 0.000 1.212 89 F CB -0.403 38.611 39.000 0.023 0.000 0.975 89 F HN -0.214 nan 8.300 nan 0.000 0.476 90 V N 0.590 120.637 119.914 0.222 0.000 2.307 90 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 90 V C 2.745 178.796 176.094 -0.072 0.000 1.045 90 V CA 1.735 64.056 62.300 0.036 0.000 1.024 90 V CB -1.704 30.073 31.823 -0.076 0.000 0.651 90 V HN 0.505 nan 8.190 nan 0.000 0.449 91 A N -0.229 122.635 122.820 0.075 0.000 1.972 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 91 A C 2.465 180.097 177.584 0.080 0.000 1.169 91 A CA 2.104 54.225 52.037 0.140 0.000 0.635 91 A CB -0.574 18.547 19.000 0.201 0.000 0.810 91 A HN 0.510 nan 8.150 nan 0.000 0.446 92 S N -0.206 115.542 115.700 0.081 0.000 2.368 92 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 92 S C 1.750 176.403 174.600 0.088 0.000 1.029 92 S CA 1.280 59.547 58.200 0.112 0.000 0.988 92 S CB -0.362 62.999 63.200 0.268 0.000 0.838 92 S HN 0.525 nan 8.310 nan 0.000 0.462 93 L N 0.947 122.172 121.223 0.003 0.000 2.217 93 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 93 L C 2.611 179.463 176.870 -0.031 0.000 1.107 93 L CA 0.845 55.679 54.840 -0.011 0.000 0.783 93 L CB -0.506 41.487 42.059 -0.110 0.000 0.919 93 L HN 0.314 nan 8.230 nan 0.000 0.442 94 A N -0.064 122.728 122.820 -0.047 0.000 1.968 94 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 94 A C 2.503 180.084 177.584 -0.006 0.000 1.169 94 A CA 1.312 53.339 52.037 -0.017 0.000 0.638 94 A CB -0.443 18.592 19.000 0.057 0.000 0.812 94 A HN 0.354 nan 8.150 nan 0.000 0.446 95 A N -0.455 122.355 122.820 -0.017 0.000 1.969 95 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 95 A C 2.149 179.668 177.584 -0.108 0.000 1.169 95 A CA 1.562 53.555 52.037 -0.073 0.000 0.635 95 A CB -0.746 18.212 19.000 -0.071 0.000 0.810 95 A HN 0.330 nan 8.150 nan 0.000 0.445 96 V N 0.443 120.314 119.914 -0.073 0.000 2.343 96 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 96 V C 2.535 178.630 176.094 0.002 0.000 1.051 96 V CA 2.112 64.373 62.300 -0.065 0.000 1.036 96 V CB -0.672 31.170 31.823 0.032 0.000 0.654 96 V HN 0.529 nan 8.190 nan 0.000 0.451 97 E N 0.253 120.462 120.200 0.015 0.000 2.077 97 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 97 E C 2.175 178.799 176.600 0.039 0.000 0.989 97 E CA 1.483 57.923 56.400 0.067 0.000 0.800 97 E CB -0.275 29.456 29.700 0.051 0.000 0.746 97 E HN 0.639 nan 8.360 nan 0.000 0.452 98 K N 0.705 121.026 120.400 -0.132 0.000 2.026 98 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 98 K C 2.251 178.674 176.600 -0.296 0.000 1.048 98 K CA 0.898 56.900 56.287 -0.475 0.000 0.929 98 K CB -0.183 31.901 32.500 -0.693 0.000 0.713 98 K HN 0.010 nan 8.250 nan 0.000 0.439 99 L N 1.287 122.393 121.223 -0.195 0.000 2.042 99 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 99 L C 2.288 179.106 176.870 -0.087 0.000 1.076 99 L CA 2.221 56.955 54.840 -0.177 0.000 0.749 99 L CB -0.994 40.914 42.059 -0.252 0.000 0.893 99 L HN 0.395 nan 8.230 nan 0.000 0.432 100 H N -1.822 117.193 119.070 -0.091 0.000 2.387 100 H HA -0.242 4.314 4.556 -0.000 0.000 0.299 100 H C 2.273 177.613 175.328 0.021 0.000 1.099 100 H CA 2.314 58.347 56.048 -0.025 0.000 1.315 100 H CB -0.131 29.647 29.762 0.027 0.000 1.380 100 H HN 0.656 nan 8.280 nan 0.000 0.513 101 H N -0.677 118.338 119.070 -0.092 0.000 2.333 101 H HA 0.004 4.559 4.556 -0.000 0.000 0.302 101 H C 2.207 177.497 175.328 -0.064 0.000 1.075 101 H CA 1.846 57.852 56.048 -0.070 0.000 1.348 101 H CB -0.114 29.736 29.762 0.146 0.000 1.393 101 H HN 0.345 nan 8.280 nan 0.000 0.509 102 L N -0.537 120.694 121.223 0.014 0.000 2.068 102 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 102 L C 0.611 177.425 176.870 -0.094 0.000 1.076 102 L CA 1.089 55.917 54.840 -0.021 0.000 0.753 102 L CB -0.018 42.046 42.059 0.008 0.000 0.910 102 L HN 0.300 nan 8.230 nan 0.000 0.439 103 Q N -0.854 118.874 119.800 -0.121 0.000 2.965 103 Q HA 0.183 4.523 4.340 -0.000 0.000 0.288 103 Q C -1.888 174.028 176.000 -0.139 0.000 0.974 103 Q CA -1.482 54.245 55.803 -0.126 0.000 0.849 103 Q CB 1.476 30.130 28.738 -0.140 0.000 1.280 103 Q HN 0.047 nan 8.270 nan 0.000 0.441 104 P HA -0.227 nan 4.420 nan 0.000 0.216 104 P C 1.342 178.630 177.300 -0.020 0.000 1.150 104 P CA 1.465 64.479 63.100 -0.144 0.000 0.837 104 P CB 0.199 31.776 31.700 -0.205 0.000 0.786 105 S N -1.607 114.073 115.700 -0.034 0.000 2.507 105 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 105 S C 1.872 176.471 174.600 -0.000 0.000 0.988 105 S CA 0.680 58.879 58.200 -0.002 0.000 0.944 105 S CB -1.574 61.624 63.200 -0.003 0.000 0.762 105 S HN -0.058 nan 8.310 nan 0.000 0.526 106 V N 2.345 122.225 119.914 -0.056 0.000 2.307 106 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 106 V C 2.439 178.518 176.094 -0.025 0.000 1.045 106 V CA 1.775 64.006 62.300 -0.115 0.000 1.024 106 V CB -0.618 30.939 31.823 -0.443 0.000 0.651 106 V HN 0.539 nan 8.190 nan 0.000 0.449 107 I N 0.463 121.056 120.570 0.037 0.000 2.315 107 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 107 I C 2.893 179.098 176.117 0.147 0.000 1.117 107 I CA 1.726 63.128 61.300 0.170 0.000 1.404 107 I CB -0.875 37.262 38.000 0.227 0.000 1.071 107 I HN 0.500 nan 8.210 nan 0.000 0.419 108 E N 1.214 121.472 120.200 0.098 0.000 2.152 108 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 108 E C 1.600 178.238 176.600 0.062 0.000 0.983 108 E CA 1.239 57.679 56.400 0.067 0.000 0.818 108 E CB -0.642 nan 29.700 nan 0.000 0.758 108 E HN 0.494 nan 8.360 nan 0.000 0.467 109 N N -0.524 118.217 118.700 0.068 0.000 2.270 109 N HA 0.080 4.820 4.740 -0.000 0.000 0.198 109 N C -0.084 175.484 175.510 0.096 0.000 1.117 109 N CA -0.079 53.013 53.050 0.069 0.000 0.845 109 N CB -0.401 38.123 38.487 0.061 0.000 0.980 109 N HN 0.466 nan 8.380 nan 0.000 0.486 110 C N 0.885 120.262 119.300 0.127 0.000 2.638 110 C HA 0.126 4.586 4.460 -0.000 0.000 0.410 110 C C 2.071 177.152 174.990 0.152 0.000 1.404 110 C CA -0.208 58.918 59.018 0.179 0.000 1.651 110 C CB -0.684 27.244 27.740 0.312 0.000 2.495 110 C HN 0.263 nan 8.230 nan 0.000 0.606 111 V N 5.870 125.868 119.914 0.139 0.000 3.263 111 V HA 0.448 4.568 4.120 -0.000 0.000 0.248 111 V C 0.944 177.127 176.094 0.148 0.000 1.145 111 V CA 1.369 63.737 62.300 0.113 0.000 1.107 111 V CB 0.241 32.110 31.823 0.076 0.000 0.797 111 V HN 1.108 nan 8.190 nan 0.000 0.467 112 A N -0.182 122.748 122.820 0.185 0.000 2.486 112 A HA 0.910 5.230 4.320 -0.000 0.000 0.300 112 A C -0.709 177.057 177.584 0.303 0.000 1.048 112 A CA 0.029 52.215 52.037 0.248 0.000 0.696 112 A CB 1.747 20.847 19.000 0.167 0.000 1.278 112 A HN 0.979 nan 8.150 nan 0.000 0.405 113 A N 0.671 123.725 122.820 0.390 0.000 2.371 113 A HA 0.957 5.277 4.320 -0.000 0.000 0.311 113 A C -0.281 177.580 177.584 0.461 0.000 1.068 113 A CA 0.010 52.328 52.037 0.469 0.000 0.744 113 A CB 1.426 20.801 19.000 0.626 0.000 1.239 113 A HN 2.523 nan 8.150 nan 0.000 0.435 114 A N 1.067 124.188 122.820 0.503 0.000 2.427 114 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 114 A C -0.089 177.943 177.584 0.747 0.000 1.036 114 A CA 0.045 52.397 52.037 0.524 0.000 0.701 114 A CB 1.484 20.659 19.000 0.292 0.000 1.250 114 A HN 1.962 nan 8.150 nan 0.000 0.412 115 G N 0.098 109.282 108.800 0.640 0.000 2.452 115 G HA2 0.558 4.517 3.960 -0.000 0.000 0.324 115 G HA3 0.558 4.517 3.960 -0.000 0.000 0.324 115 G C -1.145 174.009 174.900 0.423 0.000 1.214 115 G CA -0.550 44.888 45.100 0.564 0.000 0.947 115 G HN 0.692 nan 8.290 nan 0.000 0.478 116 F N 3.102 123.056 119.950 0.005 0.000 2.390 116 F HA 0.424 4.951 4.527 -0.000 0.000 0.361 116 F C 1.308 177.105 175.800 -0.005 0.000 1.124 116 F CA 0.979 58.824 58.000 -0.258 0.000 1.149 116 F CB 1.034 39.632 39.000 -0.670 0.000 1.160 116 F HN 0.797 nan 8.300 nan 0.000 0.501 117 S N 3.193 118.870 115.700 -0.040 0.000 4.155 117 S HA -0.350 4.120 4.470 -0.000 0.000 0.552 117 S C 1.362 176.157 174.600 0.325 0.000 1.869 117 S CA 1.652 59.968 58.200 0.192 0.000 4.246 117 S CB -1.592 61.826 63.200 0.362 0.000 0.245 117 S HN 0.881 nan 8.310 nan 0.000 0.461 118 V N 3.113 123.209 119.914 0.303 0.000 2.568 118 V HA 0.032 4.152 4.120 -0.000 0.000 0.253 118 V C 2.488 178.834 176.094 0.421 0.000 1.072 118 V CA 3.048 65.535 62.300 0.313 0.000 1.084 118 V CB -1.298 30.604 31.823 0.132 0.000 0.676 118 V HN 0.966 nan 8.190 nan 0.000 0.469 119 G N -1.198 107.818 108.800 0.359 0.000 2.470 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 119 G C 1.390 176.465 174.900 0.293 0.000 1.121 119 G CA 0.717 46.032 45.100 0.359 0.000 0.766 119 G HN 0.583 nan 8.290 nan 0.000 0.553 120 E N -0.200 120.176 120.200 0.293 0.000 2.118 120 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 120 E C 2.067 178.679 176.600 0.020 0.000 0.992 120 E CA 0.753 57.248 56.400 0.159 0.000 0.804 120 E CB -0.213 29.553 29.700 0.110 0.000 0.741 120 E HN 0.594 nan 8.360 nan 0.000 0.458 121 F N 0.734 120.768 119.950 0.139 0.000 2.113 121 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 121 F C 2.543 178.484 175.800 0.234 0.000 1.103 121 F CA 0.987 59.096 58.000 0.182 0.000 1.248 121 F CB -0.423 38.672 39.000 0.158 0.000 0.999 121 F HN -0.004 nan 8.300 nan 0.000 0.475 122 A N 0.057 123.063 122.820 0.309 0.000 1.902 122 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 122 A C 2.360 179.592 177.584 -0.586 0.000 1.181 122 A CA 1.717 53.643 52.037 -0.185 0.000 0.623 122 A CB -1.267 17.624 19.000 -0.182 0.000 0.818 122 A HN 0.315 nan 8.150 nan 0.000 0.443 123 A N -0.461 121.939 122.820 -0.700 0.000 1.930 123 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 123 A C 2.145 179.655 177.584 -0.123 0.000 1.175 123 A CA 1.422 53.072 52.037 -0.645 0.000 0.627 123 A CB -0.511 18.379 19.000 -0.182 0.000 0.815 123 A HN 0.462 nan 8.150 nan 0.000 0.443 124 L N -0.698 120.476 121.223 -0.083 0.000 2.109 124 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 124 L C 2.487 179.344 176.870 -0.021 0.000 1.086 124 L CA 0.714 55.514 54.840 -0.067 0.000 0.760 124 L CB -0.387 41.573 42.059 -0.165 0.000 0.910 124 L HN 0.234 nan 8.230 nan 0.000 0.437 125 V N -0.313 119.625 119.914 0.039 0.000 2.295 125 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 125 V C 2.266 178.398 176.094 0.064 0.000 1.049 125 V CA 1.979 64.332 62.300 0.088 0.000 1.024 125 V CB -0.662 31.274 31.823 0.188 0.000 0.648 125 V HN 0.392 nan 8.190 nan 0.000 0.447 126 F N 2.004 121.895 119.950 -0.099 0.000 2.120 126 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 126 F C 2.159 177.956 175.800 -0.004 0.000 1.095 126 F CA 1.553 59.533 58.000 -0.033 0.000 1.249 126 F CB -0.538 38.466 39.000 0.007 0.000 0.995 126 F HN 0.072 nan 8.300 nan 0.000 0.480 127 A N -0.306 122.384 122.820 -0.216 0.000 2.168 127 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 127 A C 1.967 179.425 177.584 -0.210 0.000 1.152 127 A CA 0.993 52.868 52.037 -0.271 0.000 0.716 127 A CB -1.409 17.556 19.000 -0.058 0.000 0.794 127 A HN 1.218 nan 8.150 nan 0.000 0.465 128 G N -2.454 106.256 108.800 -0.150 0.000 2.141 128 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.242 128 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.242 128 G C 0.988 175.845 174.900 -0.072 0.000 0.982 128 G CA 0.799 45.836 45.100 -0.105 0.000 0.662 128 G HN 1.374 nan 8.290 nan 0.000 0.527 129 A N -1.013 121.764 122.820 -0.072 0.000 2.072 129 A HA 0.702 5.022 4.320 -0.000 0.000 0.216 129 A C 1.105 178.660 177.584 -0.048 0.000 1.156 129 A CA 1.619 53.610 52.037 -0.076 0.000 0.701 129 A CB 0.120 19.048 19.000 -0.121 0.000 0.816 129 A HN 0.633 nan 8.150 nan 0.000 0.458 130 M N -0.951 118.641 119.600 -0.014 0.000 2.433 130 M HA 0.472 4.952 4.480 -0.000 0.000 0.290 130 M C -0.297 176.044 176.300 0.067 0.000 1.173 130 M CA -0.258 55.059 55.300 0.027 0.000 0.905 130 M CB 2.238 34.869 32.600 0.051 0.000 1.692 130 M HN 0.275 nan 8.290 nan 0.000 0.462 131 E N 1.355 121.601 120.200 0.075 0.000 2.392 131 E HA 0.119 4.469 4.350 -0.000 0.000 0.259 131 E C 0.184 176.903 176.600 0.198 0.000 1.108 131 E CA -0.242 56.230 56.400 0.120 0.000 0.916 131 E CB 0.364 30.119 29.700 0.091 0.000 0.989 131 E HN 0.680 nan 8.360 nan 0.000 0.432 132 F N 1.413 121.430 119.950 0.112 0.000 2.063 132 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 132 F C 2.454 178.379 175.800 0.208 0.000 1.109 132 F CA 3.185 61.298 58.000 0.189 0.000 1.212 132 F CB -0.544 38.523 39.000 0.113 0.000 0.973 132 F HN 0.547 nan 8.300 nan 0.000 0.480 133 A N -0.167 122.716 122.820 0.106 0.000 1.930 133 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 133 A C 2.073 179.623 177.584 -0.057 0.000 1.175 133 A CA 1.631 53.645 52.037 -0.038 0.000 0.627 133 A CB -0.820 18.224 19.000 0.073 0.000 0.815 133 A HN 0.612 nan 8.150 nan 0.000 0.443 134 E N -0.480 119.722 120.200 0.004 0.000 2.072 134 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 134 E C 2.132 178.746 176.600 0.023 0.000 0.985 134 E CA 0.837 57.253 56.400 0.027 0.000 0.801 134 E CB -0.396 29.326 29.700 0.037 0.000 0.750 134 E HN 0.581 nan 8.360 nan 0.000 0.452 135 G N 1.594 110.399 108.800 0.007 0.000 2.402 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 135 G C 1.580 176.182 174.900 -0.497 0.000 1.162 135 G CA 0.434 45.525 45.100 -0.014 0.000 0.777 135 G HN 0.121 nan 8.290 nan 0.000 0.539 136 L N -0.620 120.208 121.223 -0.660 0.000 2.056 136 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 136 L C 2.447 179.017 176.870 -0.501 0.000 1.078 136 L CA 1.456 55.742 54.840 -0.925 0.000 0.749 136 L CB -0.828 40.779 42.059 -0.754 0.000 0.901 136 L HN 0.315 nan 8.230 nan 0.000 0.433 137 Y N 0.381 120.458 120.300 -0.370 0.000 2.128 137 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 137 Y C 2.426 178.170 175.900 -0.260 0.000 1.154 137 Y CA 1.924 59.874 58.100 -0.250 0.000 1.149 137 Y CB -0.667 37.699 38.460 -0.158 0.000 0.976 137 Y HN 0.255 nan 8.280 nan 0.000 0.505 138 A N -0.700 121.970 122.820 -0.250 0.000 1.908 138 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 138 A C 2.368 179.591 177.584 -0.602 0.000 1.181 138 A CA 2.138 53.983 52.037 -0.320 0.000 0.627 138 A CB -1.363 17.626 19.000 -0.020 0.000 0.818 138 A HN 0.346 nan 8.150 nan 0.000 0.445 139 V N 0.504 119.960 119.914 -0.762 0.000 2.343 139 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 139 V C 2.565 178.319 176.094 -0.567 0.000 1.051 139 V CA 2.384 64.177 62.300 -0.844 0.000 1.036 139 V CB -0.671 30.603 31.823 -0.916 0.000 0.654 139 V HN 0.751 nan 8.190 nan 0.000 0.451 140 K N 0.107 120.209 120.400 -0.496 0.000 2.009 140 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 140 K C 2.141 178.513 176.600 -0.381 0.000 1.049 140 K CA 1.903 57.973 56.287 -0.362 0.000 0.929 140 K CB -0.187 32.131 32.500 -0.303 0.000 0.714 140 K HN 0.292 nan 8.250 nan 0.000 0.440 141 I N 1.629 121.892 120.570 -0.512 0.000 2.179 141 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 141 I C 2.676 178.601 176.117 -0.319 0.000 1.088 141 I CA 1.273 62.321 61.300 -0.421 0.000 1.357 141 I CB -1.322 36.383 38.000 -0.492 0.000 1.051 141 I HN 0.349 nan 8.210 nan 0.000 0.409 142 R N 1.093 121.373 120.500 -0.366 0.000 2.094 142 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 142 R C 2.340 178.462 176.300 -0.298 0.000 1.137 142 R CA 2.170 58.072 56.100 -0.330 0.000 0.943 142 R CB -0.201 29.820 30.300 -0.465 0.000 0.850 142 R HN 0.334 nan 8.270 nan 0.000 0.433 143 A N 0.839 123.470 122.820 -0.315 0.000 1.902 143 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 143 A C 1.941 179.400 177.584 -0.208 0.000 1.181 143 A CA 1.715 53.595 52.037 -0.262 0.000 0.623 143 A CB -0.473 18.388 19.000 -0.231 0.000 0.818 143 A HN 0.547 nan 8.150 nan 0.000 0.443 144 E N -0.296 119.786 120.200 -0.198 0.000 2.077 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 144 E C 2.264 178.786 176.600 -0.129 0.000 0.989 144 E CA 1.069 57.376 56.400 -0.155 0.000 0.800 144 E CB -0.274 29.340 29.700 -0.144 0.000 0.746 144 E HN 0.627 nan 8.360 nan 0.000 0.452 145 A N 0.716 123.450 122.820 -0.143 0.000 1.929 145 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 145 A C 2.114 179.641 177.584 -0.095 0.000 1.176 145 A CA 1.005 52.976 52.037 -0.110 0.000 0.628 145 A CB -0.330 18.601 19.000 -0.114 0.000 0.816 145 A HN 0.121 nan 8.150 nan 0.000 0.444 146 M N -1.219 118.302 119.600 -0.131 0.000 2.159 146 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 146 M C 2.415 178.708 176.300 -0.011 0.000 1.063 146 M CA 1.869 57.104 55.300 -0.107 0.000 1.110 146 M CB -0.220 32.212 32.600 -0.280 0.000 1.374 146 M HN 0.502 nan 8.290 nan 0.000 0.411 147 Q N 0.964 120.738 119.800 -0.044 0.000 2.084 147 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 147 Q C 1.697 177.694 176.000 -0.005 0.000 0.978 147 Q CA 1.992 57.791 55.803 -0.006 0.000 0.844 147 Q CB -0.227 28.479 28.738 -0.054 0.000 0.898 147 Q HN 0.557 nan 8.270 nan 0.000 0.426 148 E N -1.020 119.162 120.200 -0.029 0.000 2.077 148 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 148 E C 1.726 178.320 176.600 -0.010 0.000 0.989 148 E CA 1.054 57.440 56.400 -0.023 0.000 0.800 148 E CB -0.264 29.416 29.700 -0.034 0.000 0.746 148 E HN 0.449 nan 8.360 nan 0.000 0.452 149 A N 0.287 123.103 122.820 -0.007 0.000 1.972 149 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 149 A C 2.326 179.916 177.584 0.010 0.000 1.169 149 A CA 1.689 53.727 52.037 0.000 0.000 0.635 149 A CB -0.448 18.553 19.000 0.001 0.000 0.810 149 A HN 0.261 nan 8.150 nan 0.000 0.446 150 S N -0.194 115.529 115.700 0.037 0.000 2.383 150 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 150 S C 1.681 176.281 174.600 0.000 0.000 1.026 150 S CA 1.464 59.682 58.200 0.029 0.000 0.981 150 S CB -0.266 62.983 63.200 0.082 0.000 0.818 150 S HN 0.735 nan 8.310 nan 0.000 0.472 151 E N 1.091 121.293 120.200 0.003 0.000 2.347 151 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 151 E C 2.074 178.672 176.600 -0.003 0.000 1.008 151 E CA 0.565 56.963 56.400 -0.002 0.000 0.852 151 E CB -0.129 29.568 29.700 -0.004 0.000 0.783 151 E HN 0.507 nan 8.360 nan 0.000 0.505 152 A N 0.798 123.616 122.820 -0.004 0.000 1.968 152 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 152 A C 1.058 178.647 177.584 0.008 0.000 1.169 152 A CA 0.617 52.655 52.037 0.001 0.000 0.638 152 A CB 0.516 19.515 19.000 -0.001 0.000 0.812 152 A HN 0.141 nan 8.150 nan 0.000 0.446 153 V N -0.326 119.589 119.914 0.001 0.000 2.969 153 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 153 V C -3.021 173.073 176.094 -0.001 0.000 1.192 153 V CA -2.119 60.194 62.300 0.021 0.000 0.962 153 V CB 2.328 34.190 31.823 0.065 0.000 1.045 153 V HN 0.146 nan 8.190 nan 0.000 0.428 154 P HA 0.325 nan 4.420 nan 0.000 0.265 154 P C -0.940 176.351 177.300 -0.015 0.000 1.222 154 P CA 0.403 63.507 63.100 0.007 0.000 0.767 154 P CB 0.415 32.131 31.700 0.027 0.000 0.801 155 S N 1.912 117.572 115.700 -0.066 0.000 2.638 155 S HA 0.943 5.413 4.470 -0.000 0.000 0.274 155 S C -0.435 174.090 174.600 -0.124 0.000 1.157 155 S CA -0.468 57.666 58.200 -0.109 0.000 0.826 155 S CB 2.203 65.288 63.200 -0.192 0.000 1.139 155 S HN 0.566 nan 8.310 nan 0.000 0.474 156 G N -0.163 108.557 108.800 -0.133 0.000 2.561 156 G HA2 0.616 4.576 3.960 -0.000 0.000 0.310 156 G HA3 0.616 4.576 3.960 -0.000 0.000 0.310 156 G C -2.016 172.796 174.900 -0.147 0.000 1.292 156 G CA -0.947 44.056 45.100 -0.162 0.000 0.811 156 G HN 0.775 nan 8.290 nan 0.000 0.482 157 M N 0.122 119.642 119.600 -0.133 0.000 2.386 157 M HA 0.556 5.036 4.480 -0.000 0.000 0.293 157 M C -1.651 174.615 176.300 -0.055 0.000 1.120 157 M CA -0.673 54.571 55.300 -0.094 0.000 0.909 157 M CB 2.797 35.330 32.600 -0.113 0.000 1.661 157 M HN 0.395 nan 8.290 nan 0.000 0.452 158 L N 1.717 122.917 121.223 -0.037 0.000 2.343 158 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 158 L C -0.500 176.344 176.870 -0.043 0.000 0.996 158 L CA 0.058 54.883 54.840 -0.025 0.000 0.831 158 L CB 1.954 44.014 42.059 0.002 0.000 1.232 158 L HN 0.746 nan 8.230 nan 0.000 0.413 159 S N 3.607 119.282 115.700 -0.041 0.000 2.523 159 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 159 S C -0.648 173.906 174.600 -0.076 0.000 1.281 159 S CA -0.415 57.749 58.200 -0.059 0.000 1.050 159 S CB 0.469 63.648 63.200 -0.035 0.000 0.937 159 S HN 0.470 nan 8.310 nan 0.000 0.492 160 V N 6.202 126.041 119.914 -0.125 0.000 2.483 160 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 160 V C -0.571 175.447 176.094 -0.127 0.000 1.027 160 V CA -0.850 61.346 62.300 -0.174 0.000 0.855 160 V CB 1.503 33.087 31.823 -0.399 0.000 0.995 160 V HN 0.800 nan 8.190 nan 0.000 0.424 161 L N 5.454 126.640 121.223 -0.062 0.000 2.255 161 L HA 0.854 5.194 4.340 -0.000 0.000 0.289 161 L C 0.525 177.422 176.870 0.045 0.000 1.046 161 L CA 0.798 55.637 54.840 -0.002 0.000 0.816 161 L CB 0.623 42.721 42.059 0.065 0.000 1.197 161 L HN 0.710 nan 8.230 nan 0.000 0.427 162 G N 4.328 113.191 108.800 0.105 0.000 2.990 162 G HA2 0.700 4.660 3.960 -0.000 0.000 0.208 162 G HA3 0.700 4.660 3.960 -0.000 0.000 0.208 162 G C -1.358 173.648 174.900 0.176 0.000 1.334 162 G CA -0.251 44.945 45.100 0.160 0.000 1.024 162 G HN 0.716 nan 8.290 nan 0.000 0.574 163 Q N -2.152 117.763 119.800 0.191 0.000 2.737 163 Q HA 0.334 4.674 4.340 -0.000 0.000 0.307 163 Q C -2.691 173.411 176.000 0.170 0.000 0.905 163 Q CA -1.473 54.423 55.803 0.154 0.000 0.753 163 Q CB 1.914 30.716 28.738 0.107 0.000 1.463 163 Q HN 0.130 nan 8.270 nan 0.000 0.455 164 P HA -0.136 nan 4.420 nan 0.000 0.219 164 P C 0.671 178.045 177.300 0.124 0.000 1.146 164 P CA 1.445 64.622 63.100 0.128 0.000 0.808 164 P CB 0.212 31.963 31.700 0.085 0.000 0.779 165 Q N -1.183 118.670 119.800 0.089 0.000 2.472 165 Q HA 0.081 4.420 4.340 -0.000 0.000 0.208 165 Q C 0.549 176.653 176.000 0.173 0.000 0.958 165 Q CA 0.350 56.195 55.803 0.070 0.000 0.932 165 Q CB -0.520 28.163 28.738 -0.092 0.000 1.007 165 Q HN 0.127 nan 8.270 nan 0.000 0.508 166 S N 1.183 116.987 115.700 0.174 0.000 2.560 166 S HA 0.097 4.567 4.470 -0.000 0.000 0.284 166 S C 0.090 174.755 174.600 0.108 0.000 1.327 166 S CA 0.008 58.283 58.200 0.125 0.000 1.055 166 S CB 0.467 63.611 63.200 -0.093 0.000 0.868 166 S HN 0.139 nan 8.310 nan 0.000 0.506 167 K N 2.486 122.930 120.400 0.074 0.000 2.457 167 K HA 0.222 4.542 4.320 -0.000 0.000 0.226 167 K C -0.221 176.463 176.600 0.141 0.000 1.114 167 K CA -0.166 56.222 56.287 0.167 0.000 1.089 167 K CB 0.115 32.783 32.500 0.280 0.000 1.739 167 K HN 0.458 nan 8.250 nan 0.000 0.473 168 F N 1.008 121.143 119.950 0.308 0.000 2.134 168 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 168 F C 1.953 177.827 175.800 0.124 0.000 1.097 168 F CA 1.323 59.478 58.000 0.259 0.000 1.264 168 F CB -0.104 38.979 39.000 0.138 0.000 1.001 168 F HN 0.428 nan 8.300 nan 0.000 0.479 169 N N -0.360 118.525 118.700 0.309 0.000 2.106 169 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 169 N C 1.917 177.516 175.510 0.149 0.000 1.029 169 N CA 1.130 54.298 53.050 0.198 0.000 0.848 169 N CB -0.850 37.753 38.487 0.193 0.000 1.007 169 N HN 0.186 nan 8.380 nan 0.000 0.423 170 F N 2.292 122.240 119.950 -0.004 0.000 2.134 170 F HA -0.070 4.457 4.527 0.000 0.000 0.299 170 F C 2.287 177.905 175.800 -0.303 0.000 1.097 170 F CA 1.002 58.968 58.000 -0.058 0.000 1.264 170 F CB -0.645 38.377 39.000 0.037 0.000 1.001 170 F HN 0.012 nan 8.300 nan 0.000 0.479 171 A N -0.436 121.973 122.820 -0.685 0.000 1.892 171 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 171 A C 2.440 179.657 177.584 -0.613 0.000 1.188 171 A CA 2.066 53.264 52.037 -1.398 0.000 0.631 171 A CB -1.679 16.825 19.000 -0.826 0.000 0.822 171 A HN 0.551 nan 8.150 nan 0.000 0.447 172 C N -1.461 117.693 119.300 -0.242 0.000 2.429 172 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 172 C C 2.537 177.436 174.990 -0.151 0.000 1.262 172 C CA 1.061 60.014 59.018 -0.109 0.000 1.733 172 C CB -1.392 26.347 27.740 -0.001 0.000 2.010 172 C HN 0.684 nan 8.230 nan 0.000 0.483 173 L N 1.494 122.620 121.223 -0.161 0.000 2.027 173 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 173 L C 2.488 179.207 176.870 -0.251 0.000 1.074 173 L CA 1.983 56.742 54.840 -0.134 0.000 0.745 173 L CB -1.026 41.017 42.059 -0.028 0.000 0.898 173 L HN 0.278 nan 8.230 nan 0.000 0.433 174 E N 0.055 119.999 120.200 -0.428 0.000 2.110 174 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 174 E C 2.148 178.331 176.600 -0.694 0.000 0.988 174 E CA 1.315 57.443 56.400 -0.454 0.000 0.804 174 E CB -0.399 29.100 29.700 -0.336 0.000 0.745 174 E HN 0.643 nan 8.360 nan 0.000 0.458 175 A N 1.641 124.103 122.820 -0.598 0.000 1.873 175 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 175 A C 2.192 179.558 177.584 -0.363 0.000 1.186 175 A CA 1.236 52.912 52.037 -0.601 0.000 0.616 175 A CB -0.406 18.539 19.000 -0.093 0.000 0.823 175 A HN 0.104 nan 8.150 nan 0.000 0.442 176 R N -0.476 119.887 120.500 -0.228 0.000 2.081 176 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 176 R C 2.083 178.276 176.300 -0.179 0.000 1.131 176 R CA 1.341 57.349 56.100 -0.153 0.000 0.960 176 R CB -0.330 29.915 30.300 -0.092 0.000 0.856 176 R HN 0.499 nan 8.270 nan 0.000 0.436 177 E N 0.096 120.174 120.200 -0.203 0.000 2.051 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 177 E C 1.892 178.376 176.600 -0.193 0.000 0.991 177 E CA 1.333 57.633 56.400 -0.168 0.000 0.799 177 E CB -0.402 29.215 29.700 -0.139 0.000 0.748 177 E HN 0.414 nan 8.360 nan 0.000 0.449 178 H N 0.167 118.996 119.070 -0.403 0.000 2.353 178 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 178 H C 2.107 177.302 175.328 -0.221 0.000 1.103 178 H CA 1.968 57.794 56.048 -0.371 0.000 1.293 178 H CB -0.321 28.984 29.762 -0.762 0.000 1.372 178 H HN 0.122 nan 8.280 nan 0.000 0.501 179 C N 0.417 119.533 119.300 -0.306 0.000 2.450 179 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 179 C C 2.569 177.409 174.990 -0.250 0.000 1.335 179 C CA 0.772 59.626 59.018 -0.273 0.000 1.749 179 C CB -0.488 27.140 27.740 -0.187 0.000 1.963 179 C HN 0.587 nan 8.230 nan 0.000 0.501 180 K N 0.505 120.781 120.400 -0.206 0.000 2.148 180 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 180 K C 2.238 178.740 176.600 -0.162 0.000 1.050 180 K CA 1.283 57.474 56.287 -0.159 0.000 0.942 180 K CB -0.289 32.140 32.500 -0.118 0.000 0.724 180 K HN 0.383 nan 8.250 nan 0.000 0.446 181 S N 0.858 116.436 115.700 -0.203 0.000 2.453 181 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 181 S C 1.554 176.046 174.600 -0.179 0.000 1.005 181 S CA 0.512 58.612 58.200 -0.167 0.000 0.949 181 S CB 0.043 63.147 63.200 -0.160 0.000 0.774 181 S HN 0.203 nan 8.310 nan 0.000 0.510 182 L N 0.502 121.577 121.223 -0.246 0.000 2.591 182 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 182 L C 1.607 178.391 176.870 -0.143 0.000 1.133 182 L CA 0.495 55.211 54.840 -0.206 0.000 0.880 182 L CB -0.304 41.593 42.059 -0.270 0.000 1.033 182 L HN 0.537 nan 8.230 nan 0.000 0.450 183 G N 0.929 109.648 108.800 -0.135 0.000 2.141 183 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 183 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 183 G C 0.148 174.976 174.900 -0.120 0.000 0.982 183 G CA -0.372 44.664 45.100 -0.106 0.000 0.662 183 G HN 0.269 nan 8.290 nan 0.000 0.527 184 I N 1.282 121.752 120.570 -0.166 0.000 2.371 184 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 184 I C 0.869 176.871 176.117 -0.192 0.000 1.028 184 I CA -0.368 60.798 61.300 -0.223 0.000 1.345 184 I CB 1.205 38.987 38.000 -0.362 0.000 1.407 184 I HN 0.233 nan 8.210 nan 0.000 0.501 185 E N 6.752 126.864 120.200 -0.147 0.000 2.290 185 E HA 0.058 4.408 4.350 -0.000 0.000 0.277 185 E C -0.229 176.321 176.600 -0.083 0.000 1.035 185 E CA -0.208 56.137 56.400 -0.092 0.000 0.873 185 E CB 0.253 29.924 29.700 -0.049 0.000 1.029 185 E HN 0.630 nan 8.360 nan 0.000 0.419 186 N N 3.269 121.936 118.700 -0.056 0.000 2.688 186 N HA -0.162 4.578 4.740 -0.000 0.000 0.258 186 N C -2.563 172.952 175.510 0.009 0.000 1.016 186 N CA -0.158 52.884 53.050 -0.014 0.000 0.747 186 N CB -0.830 37.668 38.487 0.018 0.000 0.895 186 N HN 0.425 nan 8.380 nan 0.000 0.543 187 P HA 0.051 nan 4.420 nan 0.000 0.267 187 P C -0.156 177.232 177.300 0.146 0.000 1.200 187 P CA 0.043 63.098 63.100 -0.075 0.000 0.772 187 P CB 0.813 32.426 31.700 -0.145 0.000 0.855 188 V N 3.201 123.353 119.914 0.396 0.000 2.398 188 V HA 0.417 4.536 4.120 -0.000 0.000 0.286 188 V C 0.027 176.199 176.094 0.129 0.000 1.026 188 V CA -0.117 62.291 62.300 0.179 0.000 0.868 188 V CB 1.476 33.330 31.823 0.051 0.000 0.982 188 V HN 0.761 nan 8.190 nan 0.000 0.443 189 C N 6.198 125.534 119.300 0.060 0.000 2.887 189 C HA 0.663 5.123 4.460 -0.000 0.000 0.379 189 C C -0.882 174.121 174.990 0.023 0.000 1.064 189 C CA -0.332 58.709 59.018 0.038 0.000 1.282 189 C CB 0.007 27.765 27.740 0.031 0.000 1.749 189 C HN 1.081 nan 8.230 nan 0.000 0.489 190 E N 3.681 123.889 120.200 0.014 0.000 2.407 190 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 190 E C -1.437 175.143 176.600 -0.033 0.000 1.012 190 E CA -0.798 55.605 56.400 0.005 0.000 0.800 190 E CB 1.461 31.170 29.700 0.016 0.000 1.276 190 E HN 0.268 nan 8.360 nan 0.000 0.452 191 V N 2.360 122.223 119.914 -0.084 0.000 2.529 191 V HA -0.026 4.094 4.120 -0.000 0.000 0.292 191 V C 1.185 177.173 176.094 -0.176 0.000 1.028 191 V CA 1.175 63.335 62.300 -0.233 0.000 1.074 191 V CB 0.795 32.327 31.823 -0.486 0.000 0.958 191 V HN 0.862 nan 8.190 nan 0.000 0.481 192 S N 3.071 118.684 115.700 -0.145 0.000 2.505 192 S HA 0.234 4.704 4.470 -0.000 0.000 0.216 192 S C 0.365 174.928 174.600 -0.061 0.000 1.018 192 S CA -0.370 57.816 58.200 -0.023 0.000 0.911 192 S CB 0.174 63.414 63.200 0.066 0.000 0.818 192 S HN 0.753 nan 8.310 nan 0.000 0.497 193 N N 0.039 118.635 118.700 -0.174 0.000 2.369 193 N HA 0.427 5.167 4.740 -0.000 0.000 0.287 193 N C -2.179 173.189 175.510 -0.236 0.000 1.067 193 N CA -0.455 52.531 53.050 -0.106 0.000 0.888 193 N CB 1.102 39.638 38.487 0.081 0.000 1.616 193 N HN 0.142 nan 8.380 nan 0.000 0.482 194 Y N 1.641 121.920 120.300 -0.035 0.000 2.385 194 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 194 Y C 0.928 176.881 175.900 0.087 0.000 0.965 194 Y CA -0.577 57.489 58.100 -0.055 0.000 1.180 194 Y CB 0.867 39.291 38.460 -0.060 0.000 1.139 194 Y HN 0.486 nan 8.280 nan 0.000 0.502 195 L N 3.184 124.488 121.223 0.135 0.000 2.189 195 L HA 0.207 4.547 4.340 -0.000 0.000 0.199 195 L C -0.144 176.969 176.870 0.405 0.000 1.074 195 L CA 0.538 55.552 54.840 0.290 0.000 0.783 195 L CB 0.158 42.275 42.059 0.097 0.000 0.955 195 L HN 0.579 nan 8.230 nan 0.000 0.460 196 F N -4.075 115.974 119.950 0.164 0.000 2.877 196 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 196 F C -2.983 172.866 175.800 0.083 0.000 1.174 196 F CA -2.684 55.385 58.000 0.115 0.000 0.903 196 F CB 0.010 39.059 39.000 0.081 0.000 1.357 196 F HN -0.362 nan 8.300 nan 0.000 0.472 197 P HA 0.085 nan 4.420 nan 0.000 0.258 197 P C -0.635 176.731 177.300 0.110 0.000 1.172 197 P CA 1.217 64.429 63.100 0.188 0.000 0.762 197 P CB 0.152 31.977 31.700 0.208 0.000 0.764 198 D N -0.756 119.680 120.400 0.060 0.000 3.077 198 D HA -0.190 4.450 4.640 -0.000 0.000 0.217 198 D C -0.129 176.159 176.300 -0.019 0.000 1.162 198 D CA 0.816 54.886 54.000 0.117 0.000 0.943 198 D CB -1.572 39.339 40.800 0.184 0.000 1.122 198 D HN 0.393 nan 8.370 nan 0.000 0.413 199 C N 1.379 120.454 119.300 -0.376 0.000 2.322 199 C HA 0.678 5.138 4.460 -0.000 0.000 0.324 199 C C -0.006 174.665 174.990 -0.531 0.000 1.249 199 C CA -0.471 58.184 59.018 -0.606 0.000 1.453 199 C CB 0.221 27.042 27.740 -1.533 0.000 2.145 199 C HN 0.153 nan 8.230 nan 0.000 0.466 200 R N 4.053 124.283 120.500 -0.449 0.000 2.808 200 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 200 R C -1.489 174.615 176.300 -0.326 0.000 0.995 200 R CA -0.767 55.027 56.100 -0.510 0.000 0.917 200 R CB 2.089 31.819 30.300 -0.951 0.000 1.217 200 R HN 0.478 nan 8.270 nan 0.000 0.471 201 V N 3.134 122.891 119.914 -0.262 0.000 2.472 201 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 201 V C -0.007 175.991 176.094 -0.160 0.000 1.037 201 V CA -0.541 61.669 62.300 -0.151 0.000 0.908 201 V CB 1.527 33.315 31.823 -0.058 0.000 0.985 201 V HN 0.535 nan 8.190 nan 0.000 0.454 202 I N 3.400 123.912 120.570 -0.097 0.000 2.433 202 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 202 I C -0.002 176.098 176.117 -0.028 0.000 1.001 202 I CA 0.120 61.388 61.300 -0.053 0.000 1.119 202 I CB 1.994 39.998 38.000 0.005 0.000 1.289 202 I HN 0.592 nan 8.210 nan 0.000 0.438 203 S N 2.794 118.480 115.700 -0.024 0.000 2.595 203 S HA 0.974 5.444 4.470 -0.000 0.000 0.281 203 S C -0.109 174.475 174.600 -0.027 0.000 1.117 203 S CA -0.517 57.663 58.200 -0.032 0.000 0.873 203 S CB 2.401 65.581 63.200 -0.034 0.000 1.108 203 S HN 1.028 nan 8.310 nan 0.000 0.477 204 G N 0.634 109.401 108.800 -0.056 0.000 2.368 204 G HA2 0.258 4.218 3.960 -0.000 0.000 0.269 204 G HA3 0.258 4.218 3.960 -0.000 0.000 0.269 204 G C -1.722 173.120 174.900 -0.098 0.000 1.291 204 G CA -0.965 44.091 45.100 -0.073 0.000 0.903 204 G HN 0.725 nan 8.290 nan 0.000 0.483 205 H N 0.456 119.520 119.070 -0.009 0.000 2.972 205 H HA 0.253 4.809 4.556 -0.000 0.000 0.343 205 H C 1.610 176.942 175.328 0.007 0.000 1.054 205 H CA 1.017 57.061 56.048 -0.006 0.000 1.412 205 H CB 1.378 31.136 29.762 -0.007 0.000 1.385 205 H HN 0.590 nan 8.280 nan 0.000 0.600 206 Q N 2.204 122.076 119.800 0.121 0.000 2.135 206 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 206 Q C 1.348 177.412 176.000 0.106 0.000 0.981 206 Q CA 1.796 57.645 55.803 0.077 0.000 0.856 206 Q CB 0.065 28.832 28.738 0.050 0.000 0.902 206 Q HN 0.717 nan 8.270 nan 0.000 0.425 207 E N -0.307 119.968 120.200 0.125 0.000 2.160 207 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 207 E C 1.707 178.427 176.600 0.201 0.000 0.991 207 E CA 1.371 57.857 56.400 0.144 0.000 0.810 207 E CB -0.406 29.348 29.700 0.091 0.000 0.742 207 E HN 0.495 nan 8.360 nan 0.000 0.466 208 A N 0.266 123.188 122.820 0.170 0.000 1.929 208 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 208 A C 2.103 179.814 177.584 0.212 0.000 1.176 208 A CA 0.826 52.968 52.037 0.174 0.000 0.628 208 A CB -0.416 18.653 19.000 0.114 0.000 0.816 208 A HN 0.187 nan 8.150 nan 0.000 0.444 209 L N -0.976 120.337 121.223 0.151 0.000 2.156 209 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 209 L C 2.700 179.644 176.870 0.123 0.000 1.095 209 L CA 1.462 56.376 54.840 0.124 0.000 0.770 209 L CB -0.509 41.591 42.059 0.069 0.000 0.914 209 L HN 0.481 nan 8.230 nan 0.000 0.439 210 R N 0.431 121.007 120.500 0.126 0.000 2.091 210 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 210 R C 2.390 178.749 176.300 0.098 0.000 1.136 210 R CA 1.778 57.940 56.100 0.103 0.000 0.959 210 R CB -0.419 29.946 30.300 0.108 0.000 0.856 210 R HN 0.265 nan 8.270 nan 0.000 0.437 211 F N 1.116 121.068 119.950 0.004 0.000 2.134 211 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 211 F C 1.709 177.498 175.800 -0.019 0.000 1.097 211 F CA 1.424 59.367 58.000 -0.095 0.000 1.264 211 F CB -0.168 38.748 39.000 -0.141 0.000 1.001 211 F HN -0.016 nan 8.300 nan 0.000 0.479 212 L N 0.060 121.374 121.223 0.152 0.000 2.046 212 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 212 L C 2.644 179.529 176.870 0.025 0.000 1.077 212 L CA 1.053 55.959 54.840 0.111 0.000 0.747 212 L CB -0.916 41.295 42.059 0.254 0.000 0.896 212 L HN 0.213 nan 8.230 nan 0.000 0.432 213 Q N 0.456 120.268 119.800 0.020 0.000 2.135 213 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 213 Q C 2.123 178.078 176.000 -0.076 0.000 0.981 213 Q CA 1.523 57.324 55.803 -0.003 0.000 0.856 213 Q CB -0.170 28.572 28.738 0.007 0.000 0.902 213 Q HN 0.524 nan 8.270 nan 0.000 0.425 214 K N 0.023 120.328 120.400 -0.158 0.000 2.296 214 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 214 K C 1.033 177.447 176.600 -0.310 0.000 1.048 214 K CA 0.461 56.619 56.287 -0.214 0.000 0.966 214 K CB 0.309 32.671 32.500 -0.230 0.000 0.754 214 K HN 0.143 nan 8.250 nan 0.000 0.466 215 N N -0.304 118.150 118.700 -0.409 0.000 2.194 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.231 215 N C 0.896 176.163 175.510 -0.405 0.000 1.247 215 N CA 0.186 52.931 53.050 -0.509 0.000 0.884 215 N CB 1.143 39.110 38.487 -0.866 0.000 1.146 215 N HN 0.054 nan 8.380 nan 0.000 0.516 216 S N -0.087 115.498 115.700 -0.191 0.000 2.399 216 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 216 S C 1.970 176.403 174.600 -0.277 0.000 1.022 216 S CA 0.994 59.144 58.200 -0.084 0.000 0.983 216 S CB -0.204 63.112 63.200 0.192 0.000 0.803 216 S HN 0.034 nan 8.310 nan 0.000 0.480 217 S N 1.940 117.489 115.700 -0.251 0.000 2.399 217 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 217 S C 1.754 176.095 174.600 -0.432 0.000 1.022 217 S CA 1.281 59.341 58.200 -0.233 0.000 0.983 217 S CB -0.375 62.740 63.200 -0.142 0.000 0.803 217 S HN 0.704 nan 8.310 nan 0.000 0.480 218 K N 0.375 120.364 120.400 -0.685 0.000 2.160 218 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 218 K C 0.497 176.417 176.600 -1.135 0.000 1.047 218 K CA 1.356 57.073 56.287 -0.950 0.000 0.930 218 K CB -0.145 31.564 32.500 -1.319 0.000 0.720 218 K HN 0.347 nan 8.250 nan 0.000 0.450 219 F N -0.020 119.518 119.950 -0.687 0.000 2.664 219 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 219 F C -0.139 175.241 175.800 -0.700 0.000 1.092 219 F CA -0.284 57.241 58.000 -0.792 0.000 1.305 219 F CB 0.027 38.333 39.000 -1.157 0.000 1.054 219 F HN 0.080 nan 8.300 nan 0.000 0.565 220 H N -1.167 117.757 119.070 -0.243 0.000 2.839 220 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 220 H C -0.490 174.887 175.328 0.081 0.000 1.224 220 H CA 0.033 56.033 56.048 -0.079 0.000 1.144 220 H CB -2.398 27.349 29.762 -0.026 0.000 1.372 220 H HN 0.047 nan 8.280 nan 0.000 0.408 221 F N 0.444 120.396 119.950 0.003 0.000 2.396 221 F HA 0.268 4.795 4.527 0.000 0.000 0.343 221 F C 1.986 177.793 175.800 0.012 0.000 1.104 221 F CA -0.586 57.398 58.000 -0.025 0.000 1.161 221 F CB 0.612 39.594 39.000 -0.029 0.000 1.146 221 F HN -0.030 nan 8.300 nan 0.000 0.522 222 R N 1.107 121.735 120.500 0.214 0.000 2.075 222 R HA 0.198 4.538 4.340 -0.000 0.000 0.220 222 R C 0.145 176.506 176.300 0.102 0.000 1.118 222 R CA 0.530 56.708 56.100 0.130 0.000 0.986 222 R CB 0.311 30.673 30.300 0.104 0.000 0.884 222 R HN 0.405 nan 8.270 nan 0.000 0.439 223 R N 0.235 120.790 120.500 0.093 0.000 2.764 223 R HA 0.349 4.689 4.340 -0.000 0.000 0.270 223 R C -0.796 175.533 176.300 0.048 0.000 1.014 223 R CA -0.481 55.658 56.100 0.065 0.000 0.904 223 R CB 1.886 32.217 30.300 0.052 0.000 1.236 223 R HN 0.159 nan 8.270 nan 0.000 0.466 224 T N -1.919 112.659 114.554 0.040 0.000 2.894 224 T HA 0.696 5.046 4.350 -0.000 0.000 0.309 224 T C -0.839 173.871 174.700 0.017 0.000 1.208 224 T CA -1.019 61.095 62.100 0.023 0.000 1.016 224 T CB 2.832 71.728 68.868 0.047 0.000 1.192 224 T HN 0.615 nan 8.240 nan 0.000 0.491 225 R N 1.873 122.376 120.500 0.005 0.000 2.510 225 R HA 0.579 4.919 4.340 -0.000 0.000 0.287 225 R C -1.168 175.130 176.300 -0.003 0.000 1.084 225 R CA -0.847 55.256 56.100 0.004 0.000 0.934 225 R CB 1.728 32.031 30.300 0.004 0.000 1.201 225 R HN 0.762 nan 8.270 nan 0.000 0.431 226 M N 5.113 124.713 119.600 -0.001 0.000 2.217 226 M HA 0.258 4.738 4.480 -0.000 0.000 0.352 226 M C -1.142 175.149 176.300 -0.015 0.000 1.376 226 M CA 0.084 55.379 55.300 -0.008 0.000 1.107 226 M CB 0.567 33.165 32.600 -0.004 0.000 1.723 226 M HN 0.546 nan 8.290 nan 0.000 0.461 227 L N 7.726 128.932 121.223 -0.027 0.000 2.395 227 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 227 L C -1.621 175.231 176.870 -0.031 0.000 1.133 227 L CA -1.731 53.093 54.840 -0.026 0.000 0.812 227 L CB 0.478 42.520 42.059 -0.029 0.000 1.125 227 L HN 0.598 nan 8.230 nan 0.000 0.452 228 P HA 0.151 nan 4.420 nan 0.000 0.225 228 P C -0.830 176.467 177.300 -0.005 0.000 1.830 228 P CA -0.052 63.044 63.100 -0.008 0.000 1.051 228 P CB 0.123 31.828 31.700 0.008 0.000 1.929 229 V N -1.104 118.778 119.914 -0.052 0.000 3.102 229 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 229 V C 1.346 177.350 176.094 -0.149 0.000 1.135 229 V CA -0.458 61.797 62.300 -0.074 0.000 1.022 229 V CB 1.558 33.286 31.823 -0.159 0.000 1.056 229 V HN 0.128 nan 8.190 nan 0.000 0.436 230 S N 0.395 116.034 115.700 -0.102 0.000 2.489 230 S HA 0.477 4.947 4.470 -0.000 0.000 0.228 230 S C 0.817 175.317 174.600 -0.166 0.000 0.995 230 S CA 0.538 58.700 58.200 -0.063 0.000 0.934 230 S CB -0.378 62.865 63.200 0.072 0.000 0.771 230 S HN 2.026 nan 8.310 nan 0.000 0.522 231 G N -0.453 108.076 108.800 -0.451 0.000 2.550 231 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 231 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 231 G C -1.352 173.168 174.900 -0.634 0.000 1.402 231 G CA -0.460 44.404 45.100 -0.393 0.000 0.784 231 G HN 0.568 nan 8.290 nan 0.000 0.482 232 A N 0.415 123.044 122.820 -0.317 0.000 3.004 232 A HA 0.626 4.946 4.320 -0.000 0.000 0.286 232 A C -0.230 177.319 177.584 -0.059 0.000 1.632 232 A CA -0.442 51.461 52.037 -0.223 0.000 1.339 232 A CB -0.976 17.935 19.000 -0.149 0.000 1.136 232 A HN 0.437 nan 8.150 nan 0.000 0.577 233 F N 0.930 120.867 119.950 -0.022 0.000 2.545 233 F HA 0.163 4.690 4.527 -0.000 0.000 0.348 233 F C 1.560 177.355 175.800 -0.008 0.000 1.163 233 F CA 0.447 58.409 58.000 -0.064 0.000 1.331 233 F CB -0.193 38.800 39.000 -0.010 0.000 1.138 233 F HN 0.658 nan 8.300 nan 0.000 0.602 234 H N -1.466 117.725 119.070 0.201 0.000 2.791 234 H HA -0.166 4.390 4.556 -0.000 0.000 0.302 234 H C 0.293 175.658 175.328 0.061 0.000 1.198 234 H CA 0.813 56.923 56.048 0.103 0.000 1.145 234 H CB -1.754 28.063 29.762 0.092 0.000 1.385 234 H HN 0.725 nan 8.280 nan 0.000 0.409 235 T N -4.461 110.145 114.554 0.087 0.000 2.838 235 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 235 T C 1.139 175.855 174.700 0.026 0.000 1.113 235 T CA -0.477 61.653 62.100 0.050 0.000 1.008 235 T CB 2.659 71.536 68.868 0.016 0.000 1.259 235 T HN 0.246 nan 8.240 nan 0.000 0.520 236 R N -0.183 120.329 120.500 0.019 0.000 2.211 236 R HA 0.038 4.378 4.340 -0.000 0.000 0.240 236 R C 1.741 178.039 176.300 -0.005 0.000 1.144 236 R CA 1.343 57.450 56.100 0.013 0.000 0.992 236 R CB -0.788 29.524 30.300 0.020 0.000 0.869 236 R HN 0.730 nan 8.270 nan 0.000 0.462 237 L N 0.125 121.330 121.223 -0.030 0.000 2.456 237 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 237 L C 1.502 178.359 176.870 -0.022 0.000 1.148 237 L CA 0.404 55.212 54.840 -0.054 0.000 0.825 237 L CB -0.126 41.856 42.059 -0.128 0.000 0.937 237 L HN 0.299 nan 8.230 nan 0.000 0.450 238 M N -1.143 118.454 119.600 -0.006 0.000 2.495 238 M HA -0.007 4.473 4.480 -0.000 0.000 0.237 238 M C 1.713 178.004 176.300 -0.016 0.000 1.131 238 M CA 0.385 55.680 55.300 -0.008 0.000 1.032 238 M CB -0.149 32.435 32.600 -0.027 0.000 1.513 238 M HN 0.067 nan 8.290 nan 0.000 0.488 239 E N 1.890 122.086 120.200 -0.007 0.000 2.114 239 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 239 E C -1.025 175.571 176.600 -0.007 0.000 1.008 239 E CA 1.967 58.366 56.400 -0.003 0.000 0.810 239 E CB -1.038 28.665 29.700 0.005 0.000 0.739 239 E HN 0.235 nan 8.360 nan 0.000 0.456 240 P HA -0.098 nan 4.420 nan 0.000 0.221 240 P C 0.597 177.883 177.300 -0.022 0.000 1.145 240 P CA 1.801 64.894 63.100 -0.012 0.000 0.795 240 P CB -0.073 31.619 31.700 -0.012 0.000 0.775 241 A N -1.113 121.689 122.820 -0.031 0.000 2.169 241 A HA -0.003 4.316 4.320 -0.000 0.000 0.212 241 A C 2.114 179.675 177.584 -0.038 0.000 1.153 241 A CA 0.627 52.635 52.037 -0.048 0.000 0.756 241 A CB -1.195 17.761 19.000 -0.072 0.000 0.813 241 A HN 0.007 nan 8.150 nan 0.000 0.471 242 V N -0.506 119.397 119.914 -0.019 0.000 2.307 242 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 242 V C 2.624 178.720 176.094 0.003 0.000 1.045 242 V CA 2.248 64.547 62.300 -0.002 0.000 1.024 242 V CB -0.744 31.085 31.823 0.009 0.000 0.651 242 V HN 0.701 nan 8.190 nan 0.000 0.449 243 E N -0.017 120.183 120.200 -0.000 0.000 2.038 243 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 243 E C 0.227 176.825 176.600 -0.004 0.000 1.000 243 E CA 1.933 58.334 56.400 0.003 0.000 0.803 243 E CB -1.585 28.116 29.700 0.002 0.000 0.750 243 E HN 0.718 nan 8.360 nan 0.000 0.448 244 P HA -0.134 nan 4.420 nan 0.000 0.215 244 P C 1.750 179.023 177.300 -0.046 0.000 1.157 244 P CA 1.130 64.207 63.100 -0.038 0.000 0.874 244 P CB -0.314 31.349 31.700 -0.061 0.000 0.790 245 L N -0.749 120.447 121.223 -0.044 0.000 2.046 245 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 245 L C 2.121 179.005 176.870 0.024 0.000 1.077 245 L CA 2.206 57.028 54.840 -0.029 0.000 0.747 245 L CB -1.713 40.340 42.059 -0.009 0.000 0.896 245 L HN -0.055 nan 8.230 nan 0.000 0.432 246 T N -1.177 113.399 114.554 0.036 0.000 2.684 246 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 246 T C 1.895 176.620 174.700 0.042 0.000 1.036 246 T CA 1.753 63.888 62.100 0.059 0.000 1.148 246 T CB -0.306 68.596 68.868 0.057 0.000 0.863 246 T HN 0.405 nan 8.240 nan 0.000 0.436 247 Q N 0.488 120.304 119.800 0.026 0.000 2.061 247 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 247 Q C 2.883 178.913 176.000 0.050 0.000 0.984 247 Q CA 1.321 57.140 55.803 0.027 0.000 0.846 247 Q CB -1.098 27.653 28.738 0.021 0.000 0.902 247 Q HN 0.773 nan 8.270 nan 0.000 0.421 248 A N -0.083 122.769 122.820 0.052 0.000 1.972 248 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 248 A C 2.119 179.775 177.584 0.119 0.000 1.169 248 A CA 1.456 53.558 52.037 0.109 0.000 0.635 248 A CB -0.438 18.529 19.000 -0.055 0.000 0.810 248 A HN 0.497 nan 8.150 nan 0.000 0.446 249 L N -0.514 120.755 121.223 0.076 0.000 2.270 249 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 249 L C 2.460 179.333 176.870 0.005 0.000 1.104 249 L CA 1.265 56.148 54.840 0.072 0.000 0.804 249 L CB -0.219 41.904 42.059 0.107 0.000 0.937 249 L HN 0.568 nan 8.230 nan 0.000 0.450 250 K N 0.544 120.933 120.400 -0.019 0.000 2.362 250 K HA -0.051 4.268 4.320 -0.000 0.000 0.200 250 K C 1.861 178.425 176.600 -0.061 0.000 1.046 250 K CA 1.089 57.326 56.287 -0.083 0.000 0.952 250 K CB -0.165 32.291 32.500 -0.074 0.000 0.753 250 K HN 0.160 nan 8.250 nan 0.000 0.466 251 A N 1.719 124.527 122.820 -0.020 0.000 1.930 251 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 251 A C 1.026 178.591 177.584 -0.032 0.000 1.175 251 A CA 0.587 52.607 52.037 -0.027 0.000 0.627 251 A CB -0.293 nan 19.000 nan 0.000 0.815 251 A HN 0.129 nan 8.150 nan 0.000 0.443 252 V N 1.034 120.939 119.914 -0.015 0.000 2.637 252 V HA 0.407 4.527 4.120 -0.000 0.000 0.296 252 V C 0.512 176.587 176.094 -0.031 0.000 1.046 252 V CA 0.428 62.723 62.300 -0.008 0.000 1.066 252 V CB 0.617 32.454 31.823 0.024 0.000 0.968 252 V HN 0.519 nan 8.190 nan 0.000 0.483 253 D N 5.388 125.773 120.400 -0.024 0.000 2.564 253 D HA 0.514 5.154 4.640 -0.000 0.000 0.226 253 D C 0.096 176.384 176.300 -0.020 0.000 1.149 253 D CA -0.491 53.492 54.000 -0.028 0.000 0.994 253 D CB 0.024 40.810 40.800 -0.024 0.000 1.029 253 D HN 0.605 nan 8.370 nan 0.000 0.517 254 I N 1.270 121.828 120.570 -0.019 0.000 2.578 254 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 254 I C 1.051 177.152 176.117 -0.026 0.000 1.126 254 I CA -0.215 61.071 61.300 -0.023 0.000 1.380 254 I CB 0.655 38.644 38.000 -0.019 0.000 1.408 254 I HN 0.201 nan 8.210 nan 0.000 0.532 255 K N 5.573 125.948 120.400 -0.042 0.000 2.090 255 K HA 0.520 4.840 4.320 -0.000 0.000 0.250 255 K C 0.292 176.848 176.600 -0.075 0.000 1.004 255 K CA -0.516 55.740 56.287 -0.052 0.000 0.919 255 K CB 1.317 33.788 32.500 -0.048 0.000 1.045 255 K HN 0.655 nan 8.250 nan 0.000 0.471 256 K N 2.507 122.851 120.400 -0.093 0.000 2.401 256 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 256 K C -2.290 174.259 176.600 -0.085 0.000 1.018 256 K CA -1.099 55.125 56.287 -0.105 0.000 0.981 256 K CB -0.779 31.639 32.500 -0.137 0.000 0.933 256 K HN 0.644 nan 8.250 nan 0.000 0.477 257 P HA 0.195 nan 4.420 nan 0.000 0.268 257 P C 0.853 178.115 177.300 -0.063 0.000 1.204 257 P CA -0.004 63.058 63.100 -0.063 0.000 0.768 257 P CB 0.784 32.471 31.700 -0.021 0.000 0.842 258 L N 3.150 124.320 121.223 -0.089 0.000 2.599 258 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 258 L C 0.817 177.644 176.870 -0.072 0.000 1.141 258 L CA 0.926 55.712 54.840 -0.090 0.000 0.877 258 L CB -0.667 41.321 42.059 -0.118 0.000 1.009 258 L HN 0.347 nan 8.230 nan 0.000 0.447 259 V N -1.625 118.260 119.914 -0.049 0.000 3.078 259 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 259 V C 0.255 176.379 176.094 0.050 0.000 1.138 259 V CA -0.628 61.680 62.300 0.013 0.000 1.007 259 V CB 2.366 34.219 31.823 0.051 0.000 1.045 259 V HN 0.288 nan 8.190 nan 0.000 0.432 260 S N 2.744 118.484 115.700 0.067 0.000 2.509 260 S HA 0.305 4.775 4.470 -0.000 0.000 0.287 260 S C -0.400 174.265 174.600 0.108 0.000 1.248 260 S CA -0.099 58.119 58.200 0.029 0.000 1.089 260 S CB 0.372 63.584 63.200 0.020 0.000 0.900 260 S HN 0.545 nan 8.310 nan 0.000 0.496 261 V N 5.633 125.593 119.914 0.077 0.000 2.409 261 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 261 V C -0.882 175.246 176.094 0.058 0.000 1.020 261 V CA -0.747 61.683 62.300 0.217 0.000 0.848 261 V CB 0.839 32.855 31.823 0.321 0.000 0.990 261 V HN 0.764 nan 8.190 nan 0.000 0.430 262 Y N 2.478 122.827 120.300 0.081 0.000 2.350 262 Y HA 0.339 4.889 4.550 -0.000 0.000 0.340 262 Y C 1.046 176.894 175.900 -0.087 0.000 1.006 262 Y CA 0.200 58.270 58.100 -0.049 0.000 1.166 262 Y CB 1.633 40.053 38.460 -0.067 0.000 1.168 262 Y HN 0.626 nan 8.280 nan 0.000 0.502 263 S N 2.329 117.897 115.700 -0.220 0.000 2.549 263 S HA 0.039 4.509 4.470 -0.000 0.000 0.279 263 S C 1.043 175.653 174.600 0.017 0.000 1.321 263 S CA -0.425 57.628 58.200 -0.245 0.000 1.054 263 S CB 0.255 63.080 63.200 -0.627 0.000 0.899 263 S HN 0.876 nan 8.310 nan 0.000 0.497 264 N N 2.710 121.442 118.700 0.053 0.000 2.364 264 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 264 N C 1.442 176.949 175.510 -0.005 0.000 1.022 264 N CA 0.794 53.866 53.050 0.037 0.000 0.883 264 N CB -0.035 38.435 38.487 -0.029 0.000 0.965 264 N HN 0.408 nan 8.380 nan 0.000 0.438 265 V N 0.972 120.855 119.914 -0.052 0.000 2.358 265 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 265 V C 1.303 177.373 176.094 -0.039 0.000 1.047 265 V CA 1.749 63.992 62.300 -0.095 0.000 1.035 265 V CB -0.441 31.243 31.823 -0.231 0.000 0.658 265 V HN 0.577 nan 8.190 nan 0.000 0.452 266 H N -2.172 116.832 119.070 -0.111 0.000 3.540 266 H HA 0.397 4.953 4.556 -0.000 0.000 0.259 266 H C 1.401 176.508 175.328 -0.368 0.000 1.197 266 H CA -0.552 55.395 56.048 -0.169 0.000 1.136 266 H CB -0.306 29.439 29.762 -0.029 0.000 1.605 266 H HN 0.289 nan 8.280 nan 0.000 0.657 267 G N 1.060 109.838 108.800 -0.037 0.000 2.187 267 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 267 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 267 G C -0.314 174.422 174.900 -0.273 0.000 1.000 267 G CA 0.735 45.725 45.100 -0.183 0.000 0.718 267 G HN 0.668 nan 8.290 nan 0.000 0.519 268 H N -0.482 118.415 119.070 -0.288 0.000 2.567 268 H HA 0.485 5.041 4.556 -0.000 0.000 0.345 268 H C 0.899 175.954 175.328 -0.455 0.000 1.169 268 H CA -0.840 54.915 56.048 -0.489 0.000 1.227 268 H CB 0.866 30.048 29.762 -0.967 0.000 1.607 268 H HN 0.238 nan 8.280 nan 0.000 0.534 269 R N 0.881 121.100 120.500 -0.468 0.000 2.537 269 R HA 0.048 4.388 4.340 -0.000 0.000 0.280 269 R C -0.457 175.704 176.300 -0.232 0.000 1.058 269 R CA -0.097 55.667 56.100 -0.561 0.000 1.057 269 R CB 0.171 30.138 30.300 -0.555 0.000 0.973 269 R HN 0.409 nan 8.270 nan 0.000 0.438 270 Y N 2.186 122.447 120.300 -0.064 0.000 2.620 270 Y HA -0.086 4.464 4.550 0.000 0.000 0.330 270 Y C 1.420 177.309 175.900 -0.018 0.000 1.186 270 Y CA 0.569 58.674 58.100 0.008 0.000 1.467 270 Y CB 0.346 38.805 38.460 -0.002 0.000 1.262 270 Y HN 0.504 nan 8.280 nan 0.000 0.550 271 R N 0.197 120.809 120.500 0.187 0.000 1.906 271 R HA 0.080 4.420 4.340 -0.000 0.000 0.186 271 R C 0.103 176.484 176.300 0.134 0.000 1.615 271 R CA -0.118 56.051 56.100 0.115 0.000 1.265 271 R CB -0.316 30.036 30.300 0.087 0.000 0.976 271 R HN 0.528 nan 8.270 nan 0.000 0.487 272 H N 3.127 122.263 119.070 0.109 0.000 2.580 272 H HA 0.119 4.675 4.556 -0.000 0.000 0.322 272 H C -1.707 173.671 175.328 0.083 0.000 1.082 272 H CA -2.185 53.916 56.048 0.088 0.000 1.383 272 H CB 1.529 31.352 29.762 0.102 0.000 1.450 272 H HN 0.108 nan 8.280 nan 0.000 0.505 273 P HA -0.111 nan 4.420 nan 0.000 0.222 273 P C 1.202 178.622 177.300 0.200 0.000 1.142 273 P CA 1.220 64.373 63.100 0.089 0.000 0.788 273 P CB -0.070 31.621 31.700 -0.015 0.000 0.767 274 G N -1.666 107.364 108.800 0.383 0.000 2.744 274 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.211 274 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.211 274 G C 0.978 175.838 174.900 -0.067 0.000 1.143 274 G CA 0.338 45.518 45.100 0.134 0.000 0.788 274 G HN 0.384 nan 8.290 nan 0.000 0.534 275 H N -1.032 118.064 119.070 0.042 0.000 2.705 275 H HA 0.341 4.897 4.556 -0.000 0.000 0.269 275 H C 2.265 177.513 175.328 -0.133 0.000 0.998 275 H CA -0.438 55.557 56.048 -0.088 0.000 1.193 275 H CB 0.466 30.223 29.762 -0.009 0.000 1.485 275 H HN 0.247 nan 8.280 nan 0.000 0.521 276 I N 1.361 121.948 120.570 0.029 0.000 2.208 276 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 276 I C 2.695 178.750 176.117 -0.104 0.000 1.097 276 I CA 1.552 62.788 61.300 -0.105 0.000 1.363 276 I CB -0.335 37.483 38.000 -0.302 0.000 1.051 276 I HN 0.572 nan 8.210 nan 0.000 0.413 277 H N 0.678 119.726 119.070 -0.037 0.000 2.389 277 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 277 H C 2.188 177.528 175.328 0.020 0.000 1.081 277 H CA 1.618 57.654 56.048 -0.019 0.000 1.345 277 H CB -0.763 28.991 29.762 -0.012 0.000 1.393 277 H HN 0.117 nan 8.280 nan 0.000 0.520 278 K N 1.316 121.390 120.400 -0.543 0.000 2.057 278 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 278 K C 2.747 179.307 176.600 -0.066 0.000 1.049 278 K CA 1.034 57.178 56.287 -0.237 0.000 0.931 278 K CB -0.788 31.570 32.500 -0.236 0.000 0.714 278 K HN 0.453 nan 8.250 nan 0.000 0.440 279 L N 0.292 121.493 121.223 -0.036 0.000 2.141 279 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 279 L C 2.527 179.429 176.870 0.052 0.000 1.094 279 L CA 1.216 56.073 54.840 0.028 0.000 0.763 279 L CB -0.333 41.817 42.059 0.152 0.000 0.908 279 L HN 0.220 nan 8.230 nan 0.000 0.437 280 L N -0.809 120.435 121.223 0.035 0.000 2.156 280 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 280 L C 2.805 179.735 176.870 0.101 0.000 1.095 280 L CA 0.871 55.736 54.840 0.043 0.000 0.770 280 L CB -0.608 41.416 42.059 -0.058 0.000 0.914 280 L HN 0.206 nan 8.230 nan 0.000 0.439 281 A N -0.428 122.439 122.820 0.078 0.000 1.930 281 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 281 A C 2.217 179.833 177.584 0.053 0.000 1.175 281 A CA 1.256 53.335 52.037 0.071 0.000 0.627 281 A CB -0.334 18.706 19.000 0.066 0.000 0.815 281 A HN 0.442 nan 8.150 nan 0.000 0.443 282 Q N -0.951 118.873 119.800 0.041 0.000 2.119 282 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 282 Q C 2.308 178.346 176.000 0.063 0.000 0.972 282 Q CA 1.274 57.097 55.803 0.035 0.000 0.847 282 Q CB -0.192 28.550 28.738 0.006 0.000 0.903 282 Q HN 0.771 nan 8.270 nan 0.000 0.433 283 Q N 0.969 120.821 119.800 0.085 0.000 2.152 283 Q HA -0.203 4.136 4.340 -0.000 0.000 0.206 283 Q C 2.046 178.172 176.000 0.210 0.000 0.985 283 Q CA 1.095 56.989 55.803 0.151 0.000 0.863 283 Q CB -0.125 28.714 28.738 0.168 0.000 0.904 283 Q HN 0.459 nan 8.270 nan 0.000 0.422 284 L N 0.159 121.438 121.223 0.094 0.000 2.079 284 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 284 L C 2.192 179.019 176.870 -0.071 0.000 1.081 284 L CA 1.451 56.259 54.840 -0.052 0.000 0.752 284 L CB -0.163 41.873 42.059 -0.038 0.000 0.896 284 L HN 0.259 nan 8.230 nan 0.000 0.433 285 V N -6.732 113.204 119.914 0.036 0.000 3.528 285 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 285 V C 0.676 176.829 176.094 0.098 0.000 1.404 285 V CA -0.408 61.919 62.300 0.045 0.000 1.065 285 V CB 0.451 32.291 31.823 0.029 0.000 0.904 285 V HN 0.118 nan 8.190 nan 0.000 0.435 286 S N 2.600 118.394 115.700 0.156 0.000 2.593 286 S HA 0.660 5.130 4.470 -0.000 0.000 0.297 286 S C -2.773 171.939 174.600 0.186 0.000 1.112 286 S CA -1.047 57.238 58.200 0.141 0.000 1.043 286 S CB 1.745 65.001 63.200 0.094 0.000 1.054 286 S HN 0.320 nan 8.310 nan 0.000 0.516 287 P HA 0.119 nan 4.420 nan 0.000 0.271 287 P C -0.794 176.509 177.300 0.006 0.000 1.218 287 P CA -0.293 62.859 63.100 0.086 0.000 0.780 287 P CB 0.308 32.094 31.700 0.144 0.000 0.901 288 V N 4.548 124.358 119.914 -0.174 0.000 2.415 288 V HA 0.040 4.160 4.120 -0.000 0.000 0.267 288 V C 1.263 177.374 176.094 0.028 0.000 1.042 288 V CA 0.274 62.411 62.300 -0.272 0.000 1.000 288 V CB -0.378 31.030 31.823 -0.692 0.000 1.015 288 V HN 0.421 nan 8.190 nan 0.000 0.478 289 K N 5.972 126.405 120.400 0.055 0.000 2.502 289 K HA 0.060 4.380 4.320 -0.000 0.000 0.244 289 K C 0.771 177.425 176.600 0.089 0.000 1.249 289 K CA -0.162 56.158 56.287 0.055 0.000 1.193 289 K CB 0.224 32.672 32.500 -0.088 0.000 1.674 289 K HN 0.856 nan 8.250 nan 0.000 0.302 290 W N 1.857 123.147 121.300 -0.016 0.000 2.481 290 W HA -0.117 4.542 4.660 -0.000 0.000 0.293 290 W C 1.454 178.032 176.519 0.099 0.000 1.201 290 W CA 1.258 58.630 57.345 0.045 0.000 1.328 290 W CB 0.385 29.934 29.460 0.149 0.000 1.112 290 W HN 0.503 nan 8.180 nan 0.000 0.546 291 E N 0.651 120.965 120.200 0.190 0.000 2.085 291 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 291 E C 1.939 178.510 176.600 -0.048 0.000 0.994 291 E CA 2.002 58.453 56.400 0.085 0.000 0.801 291 E CB -0.133 29.648 29.700 0.136 0.000 0.743 291 E HN 0.265 nan 8.360 nan 0.000 0.453 292 Q N -0.164 119.573 119.800 -0.105 0.000 2.096 292 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 292 Q C 2.178 178.072 176.000 -0.176 0.000 0.982 292 Q CA 2.299 58.008 55.803 -0.157 0.000 0.850 292 Q CB -0.455 28.140 28.738 -0.239 0.000 0.901 292 Q HN 0.227 nan 8.270 nan 0.000 0.422 293 T N 0.210 114.600 114.554 -0.273 0.000 2.812 293 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 293 T C 1.600 176.006 174.700 -0.490 0.000 1.042 293 T CA 1.015 62.869 62.100 -0.409 0.000 1.140 293 T CB -0.057 68.516 68.868 -0.492 0.000 0.870 293 T HN 0.134 nan 8.240 nan 0.000 0.445 294 M N 0.797 120.128 119.600 -0.448 0.000 2.117 294 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 294 M C 2.134 178.415 176.300 -0.032 0.000 1.065 294 M CA 1.411 56.583 55.300 -0.213 0.000 1.114 294 M CB -1.333 31.175 32.600 -0.154 0.000 1.361 294 M HN 0.378 nan 8.290 nan 0.000 0.408 295 H N 0.200 119.198 119.070 -0.119 0.000 2.319 295 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 295 H C 1.801 177.061 175.328 -0.113 0.000 1.092 295 H CA 2.155 58.159 56.048 -0.074 0.000 1.302 295 H CB 0.214 29.930 29.762 -0.077 0.000 1.373 295 H HN 0.308 nan 8.280 nan 0.000 0.497 296 A N 0.990 123.733 122.820 -0.128 0.000 1.902 296 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 296 A C 2.765 180.142 177.584 -0.344 0.000 1.181 296 A CA 1.503 53.435 52.037 -0.174 0.000 0.623 296 A CB -0.706 18.221 19.000 -0.123 0.000 0.818 296 A HN 0.454 nan 8.150 nan 0.000 0.443 297 I N -2.384 117.840 120.570 -0.577 0.000 2.353 297 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 297 I C 1.866 177.583 176.117 -0.666 0.000 1.119 297 I CA 1.163 62.011 61.300 -0.754 0.000 1.417 297 I CB -0.164 37.206 38.000 -1.051 0.000 1.078 297 I HN 0.407 nan 8.210 nan 0.000 0.421 298 Y N 0.769 120.933 120.300 -0.225 0.000 2.478 298 Y HA 0.217 4.767 4.550 -0.000 0.000 0.261 298 Y C 1.655 177.445 175.900 -0.182 0.000 1.127 298 Y CA 0.293 58.297 58.100 -0.161 0.000 1.288 298 Y CB -0.510 37.878 38.460 -0.119 0.000 1.084 298 Y HN 0.081 nan 8.280 nan 0.000 0.530 307 P HA 0.357 nan 4.420 nan 0.000 0.276 307 P C -1.002 176.373 177.300 0.126 0.000 1.244 307 P CA -0.059 63.111 63.100 0.116 0.000 0.801 307 P CB 0.819 32.585 31.700 0.110 0.000 1.006 308 Q N 0.042 119.905 119.800 0.105 0.000 2.327 308 Q HA 0.302 4.642 4.340 -0.000 0.000 0.254 308 Q C -0.297 175.753 176.000 0.083 0.000 0.952 308 Q CA 0.286 56.110 55.803 0.035 0.000 0.884 308 Q CB 0.736 29.528 28.738 0.090 0.000 1.224 308 Q HN 0.435 nan 8.270 nan 0.000 0.422 309 T N 2.499 117.009 114.554 -0.074 0.000 2.856 309 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 309 T C -1.028 173.483 174.700 -0.314 0.000 1.008 309 T CA -0.434 61.688 62.100 0.038 0.000 0.997 309 T CB 0.513 69.519 68.868 0.229 0.000 0.992 309 T HN 0.283 nan 8.240 nan 0.000 0.454 310 F N 1.346 121.251 119.950 -0.076 0.000 2.536 310 F HA 0.369 4.896 4.527 -0.000 0.000 0.322 310 F C 0.372 176.070 175.800 -0.169 0.000 1.144 310 F CA -0.984 56.887 58.000 -0.215 0.000 0.924 310 F CB 1.821 40.698 39.000 -0.205 0.000 1.181 310 F HN 0.490 nan 8.300 nan 0.000 0.438 311 E N 2.889 123.062 120.200 -0.046 0.000 2.052 311 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 311 E C -1.319 175.230 176.600 -0.084 0.000 1.071 311 E CA -0.329 56.090 56.400 0.032 0.000 0.851 311 E CB 1.261 31.083 29.700 0.205 0.000 1.066 311 E HN 0.463 nan 8.360 nan 0.000 0.396 312 V N 5.659 125.425 119.914 -0.246 0.000 2.259 312 V HA 0.752 4.872 4.120 -0.000 0.000 0.267 312 V C -0.029 175.942 176.094 -0.206 0.000 1.051 312 V CA 0.840 62.948 62.300 -0.321 0.000 0.830 312 V CB 0.054 31.531 31.823 -0.577 0.000 1.080 312 V HN 0.837 nan 8.190 nan 0.000 0.467 313 G N 6.768 115.526 108.800 -0.069 0.000 2.368 313 G HA2 0.171 4.131 3.960 -0.000 0.000 0.302 313 G HA3 0.171 4.131 3.960 -0.000 0.000 0.302 313 G C -3.486 171.435 174.900 0.034 0.000 1.329 313 G CA -0.571 44.540 45.100 0.018 0.000 0.935 313 G HN 0.470 nan 8.290 nan 0.000 0.590 314 P HA 0.490 nan 4.420 nan 0.000 0.271 314 P C 0.814 178.144 177.300 0.050 0.000 1.216 314 P CA 1.624 64.758 63.100 0.057 0.000 0.771 314 P CB 1.086 32.828 31.700 0.070 0.000 0.864 315 G N 3.162 111.992 108.800 0.049 0.000 2.728 315 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.294 315 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.294 315 G C -0.314 174.633 174.900 0.078 0.000 1.342 315 G CA -0.660 44.470 45.100 0.049 0.000 0.866 315 G HN 0.576 nan 8.290 nan 0.000 0.534 316 R N -0.380 120.171 120.500 0.086 0.000 2.642 316 R HA 0.214 4.554 4.340 -0.000 0.000 0.435 316 R C 1.854 178.195 176.300 0.068 0.000 1.046 316 R CA -0.067 56.124 56.100 0.152 0.000 1.103 316 R CB 0.619 31.036 30.300 0.195 0.000 1.425 316 R HN 0.599 nan 8.270 nan 0.000 0.586 317 Q N 0.453 120.261 119.800 0.013 0.000 2.124 317 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 317 Q C 1.546 177.512 176.000 -0.057 0.000 0.977 317 Q CA 1.264 57.035 55.803 -0.054 0.000 0.850 317 Q CB 0.145 28.811 28.738 -0.120 0.000 0.901 317 Q HN 0.402 nan 8.270 nan 0.000 0.429 318 L N -0.741 120.484 121.223 0.003 0.000 2.341 318 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 318 L C 2.252 179.154 176.870 0.054 0.000 1.115 318 L CA 0.525 55.426 54.840 0.101 0.000 0.820 318 L CB -0.423 41.781 42.059 0.242 0.000 0.944 318 L HN 0.269 nan 8.230 nan 0.000 0.452 319 G N 0.097 108.807 108.800 -0.149 0.000 2.402 319 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 319 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 319 G C 1.807 176.507 174.900 -0.334 0.000 1.162 319 G CA 0.780 45.401 45.100 -0.799 0.000 0.777 319 G HN 0.409 nan 8.290 nan 0.000 0.539 320 A N 0.869 123.574 122.820 -0.191 0.000 1.883 320 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 320 A C 2.404 179.834 177.584 -0.256 0.000 1.186 320 A CA 1.417 53.327 52.037 -0.212 0.000 0.624 320 A CB -0.418 18.502 19.000 -0.134 0.000 0.822 320 A HN 0.373 nan 8.150 nan 0.000 0.444 321 I N -0.900 119.608 120.570 -0.103 0.000 2.286 321 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 321 I C 2.397 178.490 176.117 -0.039 0.000 1.115 321 I CA 1.077 62.379 61.300 0.003 0.000 1.392 321 I CB -0.216 37.945 38.000 0.268 0.000 1.065 321 I HN 0.397 nan 8.210 nan 0.000 0.418 322 L N 1.128 122.336 121.223 -0.026 0.000 2.083 322 L HA -0.215 4.124 4.340 -0.000 0.000 0.209 322 L C 2.402 179.152 176.870 -0.199 0.000 1.083 322 L CA 1.872 56.676 54.840 -0.059 0.000 0.752 322 L CB -0.755 41.288 42.059 -0.026 0.000 0.899 322 L HN 0.090 nan 8.230 nan 0.000 0.433 323 K N -0.999 119.136 120.400 -0.441 0.000 2.113 323 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 323 K C 1.907 178.191 176.600 -0.528 0.000 1.047 323 K CA 1.681 57.491 56.287 -0.795 0.000 0.928 323 K CB -0.079 31.526 32.500 -1.492 0.000 0.716 323 K HN 0.404 nan 8.250 nan 0.000 0.446 324 S N -0.394 115.000 115.700 -0.511 0.000 2.489 324 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 324 S C 1.689 176.147 174.600 -0.238 0.000 0.995 324 S CA 0.542 58.413 58.200 -0.547 0.000 0.934 324 S CB 0.037 62.487 63.200 -1.251 0.000 0.771 324 S HN 0.413 nan 8.310 nan 0.000 0.522 325 C N 0.894 120.112 119.300 -0.136 0.000 2.535 325 C HA 0.346 4.806 4.460 -0.000 0.000 0.310 325 C C 0.837 175.806 174.990 -0.036 0.000 1.344 325 C CA -0.305 58.710 59.018 -0.005 0.000 1.831 325 C CB -0.419 27.341 27.740 0.035 0.000 2.284 325 C HN 0.519 nan 8.230 nan 0.000 0.523 326 N N -0.013 118.626 118.700 -0.101 0.000 2.932 326 N HA 0.077 4.817 4.740 -0.000 0.000 0.242 326 N C 0.085 175.546 175.510 -0.082 0.000 1.351 326 N CA -0.024 52.971 53.050 -0.092 0.000 0.785 326 N CB 0.438 38.841 38.487 -0.139 0.000 1.501 326 N HN 0.081 nan 8.380 nan 0.000 0.584 327 M N 1.976 121.536 119.600 -0.066 0.000 2.082 327 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 327 M C 1.670 178.041 176.300 0.118 0.000 1.069 327 M CA 1.998 57.293 55.300 -0.009 0.000 1.102 327 M CB 0.005 32.576 32.600 -0.047 0.000 1.336 327 M HN 0.445 nan 8.290 nan 0.000 0.404 328 Q N -0.496 119.333 119.800 0.049 0.000 2.124 328 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 328 Q C 2.204 178.213 176.000 0.016 0.000 0.977 328 Q CA 1.801 57.629 55.803 0.043 0.000 0.850 328 Q CB -0.687 28.063 28.738 0.020 0.000 0.901 328 Q HN 0.703 nan 8.270 nan 0.000 0.429 329 A N -0.245 122.545 122.820 -0.049 0.000 1.902 329 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 329 A C 1.817 179.341 177.584 -0.100 0.000 1.181 329 A CA 1.340 53.273 52.037 -0.174 0.000 0.623 329 A CB -1.085 17.552 19.000 -0.605 0.000 0.818 329 A HN 0.577 nan 8.150 nan 0.000 0.443 330 W N 1.069 122.236 121.300 -0.222 0.000 2.425 330 W HA -0.073 4.587 4.660 0.000 0.000 0.277 330 W C 1.647 178.130 176.519 -0.060 0.000 1.231 330 W CA 1.516 58.768 57.345 -0.156 0.000 1.248 330 W CB 0.197 29.534 29.460 -0.206 0.000 1.117 330 W HN 0.100 nan 8.180 nan 0.000 0.568 331 K N -0.140 120.220 120.400 -0.068 0.000 2.281 331 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 331 K C 1.414 177.849 176.600 -0.276 0.000 1.046 331 K CA 1.144 57.294 56.287 -0.229 0.000 0.938 331 K CB -0.589 31.883 32.500 -0.046 0.000 0.737 331 K HN 0.028 nan 8.250 nan 0.000 0.458 332 S N 0.438 116.018 115.700 -0.200 0.000 2.561 332 S HA 0.078 4.548 4.470 -0.000 0.000 0.245 332 S C -0.574 173.869 174.600 -0.262 0.000 1.001 332 S CA -0.594 57.490 58.200 -0.194 0.000 1.002 332 S CB -0.186 62.956 63.200 -0.097 0.000 0.805 332 S HN 0.257 nan 8.310 nan 0.000 0.458 333 Y N 2.691 122.705 120.300 -0.477 0.000 2.323 333 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 333 Y C 0.042 175.637 175.900 -0.508 0.000 1.092 333 Y CA -0.663 57.152 58.100 -0.476 0.000 1.150 333 Y CB 0.810 38.989 38.460 -0.469 0.000 1.200 333 Y HN 0.198 nan 8.280 nan 0.000 0.472 334 S N 3.894 118.808 115.700 -1.309 0.000 2.627 334 S HA 0.939 5.409 4.470 -0.000 0.000 0.283 334 S C -1.150 172.677 174.600 -1.288 0.000 1.127 334 S CA -0.809 56.714 58.200 -1.129 0.000 0.863 334 S CB 1.423 64.218 63.200 -0.677 0.000 1.121 334 S HN 1.076 nan 8.310 nan 0.000 0.479 335 A N 0.792 123.218 122.820 -0.657 0.000 2.325 335 A HA 0.766 5.086 4.320 -0.000 0.000 0.333 335 A C -0.575 176.932 177.584 -0.127 0.000 1.155 335 A CA -0.864 50.995 52.037 -0.297 0.000 0.814 335 A CB 1.045 20.005 19.000 -0.066 0.000 1.206 335 A HN 0.974 nan 8.150 nan 0.000 0.482 336 V N 2.530 122.405 119.914 -0.065 0.000 2.385 336 V HA 0.143 4.263 4.120 -0.000 0.000 0.269 336 V C -0.077 175.993 176.094 -0.040 0.000 1.043 336 V CA -0.393 61.876 62.300 -0.051 0.000 0.906 336 V CB 0.892 32.667 31.823 -0.080 0.000 0.995 336 V HN 0.895 nan 8.190 nan 0.000 0.467 337 D N 3.364 123.746 120.400 -0.031 0.000 2.383 337 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 337 D C 0.797 177.096 176.300 -0.001 0.000 1.166 337 D CA 0.046 54.043 54.000 -0.005 0.000 0.879 337 D CB 1.780 42.585 40.800 0.007 0.000 1.164 337 D HN 0.420 nan 8.370 nan 0.000 0.462 338 V N 1.883 121.807 119.914 0.018 0.000 3.621 338 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 338 V C 0.710 176.828 176.094 0.040 0.000 1.346 338 V CA 0.020 62.340 62.300 0.033 0.000 1.104 338 V CB -0.657 31.196 31.823 0.050 0.000 0.913 338 V HN 0.306 nan 8.190 nan 0.000 0.432 339 L N 0.000 121.244 121.223 0.034 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.858 54.840 0.031 0.000 0.813 339 L CB 0.000 42.076 42.059 0.029 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502