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 2wus_1_B DATA FIRST_RESID 4 DATA SEQUENCE KDIGIDLGTA NTLVFLRGKG IVVNEPSVIA IDSTTGEILK VGLEAKNMIG DATA SEQUENCE KTPATIKAIR PMRDGVIADY TVALVMLRYF INKAKGGMNL FKPRVVIGVP DATA SEQUENCE IGITDVERRA ILDAGLEAGA SKVFLIEEPM AAAIGSNLNV EEPSGNMVVD DATA SEQUENCE IGGGTTEVAV ISLGSIVTWE SIRIAGDEMD EAIVQYVRET YRVAIGERTA DATA SEQUENCE ERVKIEIGNV FPSKENDELE TTVSGIDLST GLPRKLTLKG GEVREALRSV DATA SEQUENCE VVAIVESVRT TLEKTPPELV SDIIERGIFL TGGGSLLRGL DTLLQKETGI DATA SEQUENCE SVIRSEEPLT AVAKGAGMVL DKVNILKKLQ GAG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.637 176.600 0.062 0.000 0.988 4 K CA 0.000 56.316 56.287 0.049 0.000 0.838 4 K CB 0.000 32.519 32.500 0.032 0.000 1.064 5 D N 5.310 125.744 120.400 0.055 0.000 2.193 5 D HA 0.442 5.078 4.640 -0.007 0.000 0.244 5 D C 0.121 176.471 176.300 0.083 0.000 1.064 5 D CA -0.214 53.834 54.000 0.080 0.000 0.845 5 D CB 1.411 42.265 40.800 0.089 0.000 1.148 5 D HN 0.571 nan 8.370 nan 0.000 0.464 6 I N -1.907 118.723 120.570 0.100 0.000 2.957 6 I HA 0.894 5.059 4.170 -0.007 0.000 0.310 6 I C -0.111 176.085 176.117 0.132 0.000 1.063 6 I CA -1.049 60.316 61.300 0.107 0.000 1.033 6 I CB 2.577 40.621 38.000 0.073 0.000 1.230 6 I HN 0.306 nan 8.210 nan 0.000 0.447 7 G N 4.071 112.960 108.800 0.149 0.000 2.682 7 G HA2 0.714 4.669 3.960 -0.007 0.000 0.300 7 G HA3 0.714 4.669 3.960 -0.007 0.000 0.300 7 G C -1.440 173.500 174.900 0.066 0.000 1.391 7 G CA -0.628 44.537 45.100 0.108 0.000 0.990 7 G HN 0.618 nan 8.290 nan 0.000 0.501 8 I N 1.649 122.224 120.570 0.010 0.000 2.439 8 I HA 0.188 4.354 4.170 -0.007 0.000 0.285 8 I C -1.154 174.915 176.117 -0.079 0.000 1.021 8 I CA -0.689 60.579 61.300 -0.052 0.000 1.091 8 I CB 2.300 40.255 38.000 -0.074 0.000 1.242 8 I HN 0.385 nan 8.210 nan 0.000 0.439 9 D N 7.757 128.098 120.400 -0.099 0.000 2.483 9 D HA 0.190 4.826 4.640 -0.007 0.000 0.220 9 D C -0.023 176.190 176.300 -0.144 0.000 1.173 9 D CA -0.096 53.845 54.000 -0.099 0.000 0.964 9 D CB 0.481 41.236 40.800 -0.075 0.000 1.046 9 D HN 0.383 nan 8.370 nan 0.000 0.517 10 L N 3.775 124.919 121.223 -0.131 0.000 2.451 10 L HA 0.257 4.592 4.340 -0.007 0.000 0.272 10 L C 1.352 178.171 176.870 -0.085 0.000 1.258 10 L CA -0.513 54.248 54.840 -0.132 0.000 1.132 10 L CB -0.130 41.876 42.059 -0.089 0.000 1.361 10 L HN 0.351 nan 8.230 nan 0.000 0.438 11 G N 0.204 108.951 108.800 -0.087 0.000 2.562 11 G HA2 0.177 4.132 3.960 -0.007 0.000 0.275 11 G HA3 0.177 4.132 3.960 -0.007 0.000 0.275 11 G C 0.945 175.829 174.900 -0.027 0.000 1.196 11 G CA -0.060 45.010 45.100 -0.050 0.000 0.908 11 G HN 0.479 nan 8.290 nan 0.000 0.524 12 T N -2.685 111.862 114.554 -0.011 0.000 3.169 12 T HA 0.442 4.788 4.350 -0.007 0.000 0.250 12 T C 1.299 176.007 174.700 0.014 0.000 1.111 12 T CA 1.275 63.378 62.100 0.004 0.000 1.010 12 T CB 0.008 68.879 68.868 0.006 0.000 0.984 12 T HN 0.829 nan 8.240 nan 0.000 0.537 13 A N 0.309 123.135 122.820 0.011 0.000 1.857 13 A HA 0.495 4.810 4.320 -0.007 0.000 0.198 13 A C 0.445 178.046 177.584 0.028 0.000 1.775 13 A CA -0.320 51.731 52.037 0.022 0.000 1.281 13 A CB 0.474 19.485 19.000 0.017 0.000 1.355 13 A HN 0.489 nan 8.150 nan 0.000 0.417 14 N N -1.449 117.257 118.700 0.010 0.000 3.091 14 N HA 0.699 5.435 4.740 -0.007 0.000 0.329 14 N C -1.281 174.196 175.510 -0.054 0.000 1.430 14 N CA -0.203 52.851 53.050 0.007 0.000 0.755 14 N CB 1.635 40.126 38.487 0.007 0.000 1.626 14 N HN -0.064 nan 8.380 nan 0.000 0.614 15 T N 1.030 115.522 114.554 -0.103 0.000 3.348 15 T HA 0.290 4.636 4.350 -0.007 0.000 0.328 15 T C -1.128 173.427 174.700 -0.242 0.000 0.913 15 T CA -0.552 61.375 62.100 -0.289 0.000 1.043 15 T CB 0.299 68.727 68.868 -0.733 0.000 1.021 15 T HN 0.127 nan 8.240 nan 0.000 0.461 16 L N 3.128 124.262 121.223 -0.148 0.000 2.436 16 L HA 0.671 5.007 4.340 -0.007 0.000 0.265 16 L C 0.117 176.931 176.870 -0.093 0.000 1.168 16 L CA -0.301 54.495 54.840 -0.074 0.000 0.815 16 L CB 1.205 43.255 42.059 -0.015 0.000 1.109 16 L HN 0.339 nan 8.230 nan 0.000 0.462 17 V N 2.469 122.372 119.914 -0.019 0.000 2.760 17 V HA 0.393 4.509 4.120 -0.007 0.000 0.309 17 V C -0.958 175.197 176.094 0.102 0.000 1.077 17 V CA -0.664 61.645 62.300 0.016 0.000 0.910 17 V CB 2.357 34.176 31.823 -0.007 0.000 1.008 17 V HN 0.519 nan 8.190 nan 0.000 0.424 18 F N 5.574 125.507 119.950 -0.027 0.000 2.460 18 F HA 0.651 5.174 4.527 -0.007 0.000 0.341 18 F C -0.746 175.052 175.800 -0.004 0.000 1.130 18 F CA -0.578 57.413 58.000 -0.015 0.000 0.962 18 F CB 1.155 40.146 39.000 -0.016 0.000 1.171 18 F HN 0.408 nan 8.300 nan 0.000 0.436 19 L N 7.303 128.251 121.223 -0.459 0.000 2.317 19 L HA 0.572 4.907 4.340 -0.007 0.000 0.281 19 L C -0.306 176.232 176.870 -0.553 0.000 1.024 19 L CA -0.677 53.969 54.840 -0.324 0.000 0.810 19 L CB 1.381 43.325 42.059 -0.193 0.000 1.240 19 L HN 0.711 nan 8.230 nan 0.000 0.427 20 R N 3.103 123.457 120.500 -0.243 0.000 2.640 20 R HA 0.236 4.572 4.340 -0.007 0.000 0.270 20 R C 1.018 177.218 176.300 -0.167 0.000 1.024 20 R CA 0.857 56.870 56.100 -0.145 0.000 1.085 20 R CB 0.108 30.417 30.300 0.013 0.000 0.963 20 R HN 1.018 nan 8.270 nan 0.000 0.426 21 G N 2.455 111.183 108.800 -0.121 0.000 2.579 21 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.222 21 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.222 21 G C 0.572 175.403 174.900 -0.114 0.000 1.201 21 G CA 0.532 45.582 45.100 -0.083 0.000 0.710 21 G HN 0.644 nan 8.290 nan 0.000 0.516 22 K N 0.932 121.213 120.400 -0.197 0.000 2.478 22 K HA 0.545 4.860 4.320 -0.007 0.000 0.205 22 K C 1.464 177.907 176.600 -0.263 0.000 1.033 22 K CA 0.776 56.959 56.287 -0.173 0.000 1.091 22 K CB 0.957 33.383 32.500 -0.122 0.000 0.844 22 K HN 1.779 nan 8.250 nan 0.000 0.507 23 G N 2.614 111.095 108.800 -0.532 0.000 2.634 23 G HA2 -0.313 3.642 3.960 -0.007 0.000 0.309 23 G HA3 -0.313 3.642 3.960 -0.007 0.000 0.309 23 G C 0.013 174.639 174.900 -0.456 0.000 1.265 23 G CA 0.219 44.892 45.100 -0.713 0.000 0.998 23 G HN 0.259 nan 8.290 nan 0.000 0.551 24 I N 2.292 122.843 120.570 -0.033 0.000 2.664 24 I HA 0.123 4.289 4.170 -0.007 0.000 0.284 24 I C 1.943 178.036 176.117 -0.039 0.000 1.154 24 I CA 0.914 62.230 61.300 0.028 0.000 1.402 24 I CB 0.244 38.291 38.000 0.079 0.000 1.395 24 I HN 0.869 nan 8.210 nan 0.000 0.545 25 V N 5.797 125.685 119.914 -0.045 0.000 3.212 25 V HA 0.241 4.357 4.120 -0.007 0.000 0.244 25 V C 0.541 176.635 176.094 -0.001 0.000 1.151 25 V CA 0.299 62.577 62.300 -0.036 0.000 1.119 25 V CB 0.505 32.295 31.823 -0.054 0.000 0.838 25 V HN 0.344 nan 8.190 nan 0.000 0.470 26 V N 1.497 121.420 119.914 0.015 0.000 2.628 26 V HA 0.514 4.630 4.120 -0.007 0.000 0.306 26 V C -0.016 176.101 176.094 0.038 0.000 1.045 26 V CA -0.066 62.258 62.300 0.042 0.000 0.905 26 V CB 1.183 33.055 31.823 0.082 0.000 0.997 26 V HN 0.488 nan 8.190 nan 0.000 0.436 27 N N 0.877 119.611 118.700 0.056 0.000 2.193 27 N HA 0.117 4.853 4.740 -0.007 0.000 0.236 27 N C 0.084 175.635 175.510 0.068 0.000 1.347 27 N CA -0.211 52.865 53.050 0.044 0.000 0.812 27 N CB 0.688 39.196 38.487 0.035 0.000 1.297 27 N HN 0.906 nan 8.380 nan 0.000 0.499 28 E N 0.433 120.706 120.200 0.123 0.000 2.345 28 E HA 0.332 4.677 4.350 -0.007 0.000 0.259 28 E C -2.689 174.010 176.600 0.166 0.000 1.117 28 E CA -1.964 54.528 56.400 0.153 0.000 0.913 28 E CB 0.399 30.211 29.700 0.187 0.000 1.057 28 E HN -0.017 nan 8.360 nan 0.000 0.432 29 P HA 0.020 nan 4.420 nan 0.000 0.271 29 P C -0.685 176.726 177.300 0.184 0.000 1.216 29 P CA -0.093 63.082 63.100 0.124 0.000 0.776 29 P CB 0.637 32.395 31.700 0.095 0.000 0.881 30 S N 1.613 117.394 115.700 0.135 0.000 4.087 30 S HA 0.267 4.733 4.470 -0.007 0.000 0.213 30 S C -0.163 174.516 174.600 0.131 0.000 1.415 30 S CA -0.303 57.992 58.200 0.159 0.000 0.893 30 S CB -0.852 62.395 63.200 0.078 0.000 1.529 30 S HN 0.137 nan 8.310 nan 0.000 0.457 31 V N 2.870 122.870 119.914 0.142 0.000 2.656 31 V HA 0.572 4.688 4.120 -0.007 0.000 0.307 31 V C -0.234 175.919 176.094 0.098 0.000 1.051 31 V CA -0.915 61.445 62.300 0.100 0.000 0.893 31 V CB 1.961 33.829 31.823 0.075 0.000 0.999 31 V HN 0.575 nan 8.190 nan 0.000 0.426 32 I N 3.091 123.708 120.570 0.077 0.000 2.404 32 I HA 0.838 5.004 4.170 -0.007 0.000 0.293 32 I C 0.059 176.198 176.117 0.037 0.000 0.992 32 I CA -0.640 60.697 61.300 0.061 0.000 1.149 32 I CB 1.625 39.666 38.000 0.068 0.000 1.315 32 I HN 0.855 nan 8.210 nan 0.000 0.446 33 A N 8.870 131.702 122.820 0.021 0.000 2.288 33 A HA 0.759 5.074 4.320 -0.007 0.000 0.320 33 A C -0.677 176.908 177.584 0.001 0.000 1.217 33 A CA -0.597 51.446 52.037 0.010 0.000 0.840 33 A CB 0.608 19.610 19.000 0.003 0.000 1.179 33 A HN 0.718 nan 8.150 nan 0.000 0.504 34 I N -0.910 119.661 120.570 0.002 0.000 2.769 34 I HA 0.572 4.737 4.170 -0.007 0.000 0.298 34 I C -1.382 174.733 176.117 -0.004 0.000 1.128 34 I CA -0.995 60.303 61.300 -0.003 0.000 1.031 34 I CB 2.171 40.169 38.000 -0.002 0.000 1.235 34 I HN 0.351 nan 8.210 nan 0.000 0.423 35 D N 3.065 123.461 120.400 -0.007 0.000 2.382 35 D HA 0.159 4.795 4.640 -0.007 0.000 0.245 35 D C 0.568 176.865 176.300 -0.006 0.000 1.120 35 D CA 0.248 54.245 54.000 -0.006 0.000 0.890 35 D CB 1.239 42.034 40.800 -0.008 0.000 1.201 35 D HN 0.672 nan 8.370 nan 0.000 0.433 36 S N 0.628 116.326 115.700 -0.004 0.000 3.864 36 S HA 0.163 4.629 4.470 -0.007 0.000 0.202 36 S C 0.392 174.989 174.600 -0.005 0.000 1.402 36 S CA -0.354 57.843 58.200 -0.003 0.000 1.072 36 S CB -0.276 62.924 63.200 -0.001 0.000 1.383 36 S HN 0.491 nan 8.310 nan 0.000 0.458 37 T N -1.355 113.195 114.554 -0.007 0.000 3.607 37 T HA 0.102 4.448 4.350 -0.007 0.000 0.295 37 T C 0.216 174.909 174.700 -0.012 0.000 0.884 37 T CA -0.107 61.987 62.100 -0.009 0.000 1.041 37 T CB 0.006 68.869 68.868 -0.008 0.000 1.172 37 T HN 0.421 nan 8.240 nan 0.000 0.536 38 T N 2.011 116.558 114.554 -0.013 0.000 2.824 38 T HA 0.555 4.901 4.350 -0.007 0.000 0.280 38 T C 0.648 175.337 174.700 -0.019 0.000 0.995 38 T CA -0.285 61.805 62.100 -0.017 0.000 1.009 38 T CB 1.435 70.293 68.868 -0.015 0.000 0.955 38 T HN 0.378 nan 8.240 nan 0.000 0.452 39 G N 3.470 112.255 108.800 -0.025 0.000 3.003 39 G HA2 0.162 4.117 3.960 -0.007 0.000 0.266 39 G HA3 0.162 4.117 3.960 -0.007 0.000 0.266 39 G C 0.726 175.613 174.900 -0.022 0.000 0.755 39 G CA -0.393 44.690 45.100 -0.028 0.000 2.061 39 G HN 0.762 nan 8.290 nan 0.000 0.599 40 E N 0.434 120.624 120.200 -0.016 0.000 4.428 40 E HA 0.304 4.649 4.350 -0.007 0.000 0.575 40 E C 0.274 176.868 176.600 -0.010 0.000 0.701 40 E CA -0.500 55.892 56.400 -0.014 0.000 3.828 40 E CB 0.729 30.421 29.700 -0.013 0.000 2.242 40 E HN 0.239 nan 8.360 nan 0.000 0.355 41 I N 0.256 120.819 120.570 -0.011 0.000 2.220 41 I HA -0.112 4.054 4.170 -0.007 0.000 0.308 41 I C 0.575 176.680 176.117 -0.020 0.000 1.636 41 I CA -0.011 61.284 61.300 -0.008 0.000 0.743 41 I CB -0.259 37.742 38.000 0.002 0.000 1.987 41 I HN 0.488 nan 8.210 nan 0.000 0.562 42 L N -0.309 120.898 121.223 -0.026 0.000 1.988 42 L HA 0.134 4.469 4.340 -0.007 0.000 0.207 42 L C 0.736 177.570 176.870 -0.060 0.000 1.071 42 L CA 1.077 55.893 54.840 -0.040 0.000 0.744 42 L CB -0.634 41.404 42.059 -0.035 0.000 0.893 42 L HN 0.068 nan 8.230 nan 0.000 0.433 43 K N 1.211 121.580 120.400 -0.051 0.000 2.159 43 K HA 0.647 4.962 4.320 -0.007 0.000 0.266 43 K C -1.004 175.564 176.600 -0.054 0.000 0.975 43 K CA -0.540 55.706 56.287 -0.068 0.000 0.865 43 K CB 2.985 35.458 32.500 -0.045 0.000 1.087 43 K HN -0.034 nan 8.250 nan 0.000 0.446 44 V N 1.403 121.260 119.914 -0.096 0.000 2.569 44 V HA 0.523 4.638 4.120 -0.007 0.000 0.301 44 V C 0.619 176.726 176.094 0.022 0.000 1.044 44 V CA 0.221 62.504 62.300 -0.027 0.000 0.874 44 V CB 1.125 32.937 31.823 -0.020 0.000 1.002 44 V HN 1.085 nan 8.190 nan 0.000 0.424 45 G N 4.472 113.328 108.800 0.093 0.000 2.554 45 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.253 45 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.253 45 G C 0.670 175.644 174.900 0.123 0.000 1.172 45 G CA 0.196 45.382 45.100 0.144 0.000 0.950 45 G HN 1.295 nan 8.290 nan 0.000 0.557 46 L N 0.332 121.649 121.223 0.155 0.000 2.043 46 L HA 0.102 4.438 4.340 -0.007 0.000 0.212 46 L C 2.007 178.908 176.870 0.052 0.000 1.075 46 L CA 3.437 58.337 54.840 0.101 0.000 0.752 46 L CB -1.818 40.308 42.059 0.113 0.000 0.891 46 L HN 0.825 nan 8.230 nan 0.000 0.432 47 E N -0.062 120.149 120.200 0.019 0.000 2.478 47 E HA 0.147 4.493 4.350 -0.007 0.000 0.194 47 E C 2.027 178.625 176.600 -0.003 0.000 1.045 47 E CA 0.564 56.961 56.400 -0.005 0.000 0.868 47 E CB 0.125 29.803 29.700 -0.038 0.000 0.885 47 E HN 0.621 nan 8.360 nan 0.000 0.505 48 A N 0.934 123.758 122.820 0.008 0.000 2.209 48 A HA -0.096 4.219 4.320 -0.007 0.000 0.212 48 A C 1.911 179.509 177.584 0.023 0.000 1.158 48 A CA 1.079 53.124 52.037 0.014 0.000 0.742 48 A CB -0.179 18.836 19.000 0.025 0.000 0.790 48 A HN 0.109 nan 8.150 nan 0.000 0.472 49 K N 0.132 120.549 120.400 0.029 0.000 2.284 49 K HA 0.073 4.388 4.320 -0.007 0.000 0.198 49 K C 1.270 177.882 176.600 0.020 0.000 1.048 49 K CA 1.433 57.738 56.287 0.030 0.000 0.987 49 K CB -0.284 32.240 32.500 0.039 0.000 0.800 49 K HN 0.550 nan 8.250 nan 0.000 0.486 50 N N 0.648 119.357 118.700 0.015 0.000 2.148 50 N HA -0.051 4.684 4.740 -0.007 0.000 0.186 50 N C 1.292 176.806 175.510 0.006 0.000 1.031 50 N CA 1.507 54.563 53.050 0.009 0.000 0.848 50 N CB -0.142 38.349 38.487 0.006 0.000 1.005 50 N HN 0.287 nan 8.380 nan 0.000 0.427 51 M N -0.461 119.140 119.600 0.002 0.000 2.581 51 M HA 0.326 4.801 4.480 -0.007 0.000 0.224 51 M C 0.964 177.266 176.300 0.002 0.000 1.171 51 M CA 0.876 56.175 55.300 -0.000 0.000 0.993 51 M CB 0.240 32.836 32.600 -0.006 0.000 1.685 51 M HN 0.158 nan 8.290 nan 0.000 0.479 52 I N -0.774 119.799 120.570 0.006 0.000 4.774 52 I HA 0.304 4.469 4.170 -0.007 0.000 0.330 52 I C 1.526 177.649 176.117 0.009 0.000 1.287 52 I CA 0.029 61.334 61.300 0.008 0.000 1.311 52 I CB 0.702 38.709 38.000 0.011 0.000 1.315 52 I HN 0.398 nan 8.210 nan 0.000 0.459 53 G N 1.503 110.309 108.800 0.010 0.000 3.279 53 G HA2 -0.041 3.915 3.960 -0.007 0.000 0.230 53 G HA3 -0.041 3.915 3.960 -0.007 0.000 0.230 53 G C 0.956 175.860 174.900 0.007 0.000 1.230 53 G CA 0.476 45.582 45.100 0.010 0.000 0.891 53 G HN 0.395 nan 8.290 nan 0.000 0.518 54 K N -1.664 118.740 120.400 0.005 0.000 2.948 54 K HA 0.013 4.329 4.320 -0.007 0.000 0.182 54 K C -0.154 176.447 176.600 0.002 0.000 1.750 54 K CA 0.150 56.439 56.287 0.004 0.000 1.390 54 K CB 0.321 32.823 32.500 0.003 0.000 1.986 54 K HN -0.005 nan 8.250 nan 0.000 0.628 55 T N 4.238 118.793 114.554 0.002 0.000 3.336 55 T HA 0.291 4.636 4.350 -0.007 0.000 0.384 55 T C -2.542 172.160 174.700 0.003 0.000 1.704 55 T CA -1.394 60.707 62.100 0.001 0.000 1.334 55 T CB 1.551 70.419 68.868 -0.001 0.000 1.131 55 T HN 0.137 nan 8.240 nan 0.000 0.684 56 P HA 0.182 nan 4.420 nan 0.000 0.240 56 P C 1.342 178.644 177.300 0.003 0.000 1.190 56 P CA 0.117 63.220 63.100 0.005 0.000 0.781 56 P CB 0.228 31.932 31.700 0.005 0.000 0.931 57 A N 0.803 123.624 122.820 0.002 0.000 1.904 57 A HA -0.120 4.196 4.320 -0.007 0.000 0.207 57 A C 1.738 179.322 177.584 0.000 0.000 1.231 57 A CA 2.522 54.559 52.037 0.001 0.000 0.655 57 A CB -1.899 17.101 19.000 0.000 0.000 0.875 57 A HN 0.286 nan 8.150 nan 0.000 0.478 58 T N -1.774 112.780 114.554 -0.001 0.000 3.327 58 T HA 0.594 4.939 4.350 -0.007 0.000 0.241 58 T C -0.149 174.550 174.700 -0.002 0.000 0.907 58 T CA -0.001 62.098 62.100 -0.002 0.000 0.931 58 T CB -0.881 67.985 68.868 -0.003 0.000 1.112 58 T HN 0.253 nan 8.240 nan 0.000 0.589 59 I N 0.997 121.567 120.570 -0.000 0.000 2.529 59 I HA 0.338 4.503 4.170 -0.007 0.000 0.284 59 I C -0.456 175.663 176.117 0.003 0.000 1.088 59 I CA -0.753 60.547 61.300 0.001 0.000 1.062 59 I CB 2.154 40.155 38.000 0.000 0.000 1.218 59 I HN 0.059 nan 8.210 nan 0.000 0.442 60 K N 5.694 126.096 120.400 0.004 0.000 2.357 60 K HA 0.596 4.912 4.320 -0.007 0.000 0.251 60 K C -0.026 176.580 176.600 0.010 0.000 1.069 60 K CA -0.317 55.974 56.287 0.007 0.000 0.994 60 K CB 1.557 34.060 32.500 0.005 0.000 1.411 60 K HN 0.664 nan 8.250 nan 0.000 0.450 61 A N 3.689 126.517 122.820 0.014 0.000 2.386 61 A HA 0.498 4.814 4.320 -0.007 0.000 0.246 61 A C 0.157 177.755 177.584 0.024 0.000 1.089 61 A CA -0.120 51.929 52.037 0.020 0.000 0.790 61 A CB 0.255 19.269 19.000 0.023 0.000 1.042 61 A HN 0.693 nan 8.150 nan 0.000 0.497 62 I N -1.103 119.485 120.570 0.032 0.000 3.042 62 I HA 0.526 4.692 4.170 -0.007 0.000 0.310 62 I C -0.241 175.904 176.117 0.046 0.000 1.117 62 I CA -0.814 60.507 61.300 0.035 0.000 1.003 62 I CB 2.228 40.249 38.000 0.035 0.000 1.228 62 I HN 0.590 nan 8.210 nan 0.000 0.443 63 R N 2.432 122.959 120.500 0.045 0.000 2.443 63 R HA 0.313 4.649 4.340 -0.007 0.000 0.287 63 R C -2.127 174.203 176.300 0.051 0.000 1.425 63 R CA -1.398 54.732 56.100 0.051 0.000 1.300 63 R CB 1.137 31.463 30.300 0.043 0.000 1.129 63 R HN 0.343 nan 8.270 nan 0.000 0.577 64 P HA -0.231 nan 4.420 nan 0.000 0.219 64 P C 0.284 177.612 177.300 0.047 0.000 1.158 64 P CA 1.435 64.571 63.100 0.060 0.000 0.895 64 P CB 0.167 31.911 31.700 0.074 0.000 0.792 65 M N 0.675 120.299 119.600 0.040 0.000 2.842 65 M HA 0.012 4.488 4.480 -0.007 0.000 0.314 65 M C 0.708 177.024 176.300 0.026 0.000 1.646 65 M CA 0.736 56.052 55.300 0.026 0.000 1.484 65 M CB -1.384 31.227 32.600 0.017 0.000 1.727 65 M HN -0.006 nan 8.290 nan 0.000 0.468 66 R N 1.446 121.962 120.500 0.027 0.000 2.893 66 R HA 0.018 4.353 4.340 -0.007 0.000 0.279 66 R C 0.547 176.861 176.300 0.023 0.000 1.076 66 R CA -0.240 55.876 56.100 0.027 0.000 1.203 66 R CB 0.471 30.789 30.300 0.029 0.000 1.137 66 R HN 0.486 nan 8.270 nan 0.000 0.541 67 D N 0.129 120.543 120.400 0.024 0.000 2.346 67 D HA 0.040 4.676 4.640 -0.007 0.000 0.248 67 D C 0.991 177.305 176.300 0.024 0.000 1.173 67 D CA 0.562 54.575 54.000 0.023 0.000 0.878 67 D CB 0.449 41.263 40.800 0.023 0.000 0.919 67 D HN 0.799 nan 8.370 nan 0.000 0.513 68 G N -0.372 108.443 108.800 0.024 0.000 2.351 68 G HA2 0.224 4.179 3.960 -0.007 0.000 0.169 68 G HA3 0.224 4.179 3.960 -0.007 0.000 0.169 68 G C 0.566 175.481 174.900 0.025 0.000 1.484 68 G CA 0.490 45.607 45.100 0.028 0.000 0.715 68 G HN 0.240 nan 8.290 nan 0.000 1.084 69 V N -2.335 117.590 119.914 0.019 0.000 4.247 69 V HA 0.562 4.678 4.120 -0.007 0.000 0.311 69 V C -0.411 175.687 176.094 0.006 0.000 1.570 69 V CA -0.813 61.493 62.300 0.010 0.000 0.886 69 V CB 1.047 32.877 31.823 0.012 0.000 1.146 69 V HN -0.063 nan 8.190 nan 0.000 0.470 70 I N 1.356 121.927 120.570 0.003 0.000 2.979 70 I HA 0.562 4.728 4.170 -0.007 0.000 0.337 70 I C 0.468 176.594 176.117 0.015 0.000 1.453 70 I CA -0.082 61.222 61.300 0.006 0.000 0.891 70 I CB 0.952 38.949 38.000 -0.006 0.000 1.887 70 I HN 0.674 nan 8.210 nan 0.000 0.546 71 A N 1.423 124.257 122.820 0.023 0.000 2.797 71 A HA 0.307 4.623 4.320 -0.007 0.000 0.296 71 A C -0.405 177.209 177.584 0.049 0.000 1.580 71 A CA 0.227 52.283 52.037 0.032 0.000 1.277 71 A CB -0.247 18.773 19.000 0.034 0.000 1.101 71 A HN 0.402 nan 8.150 nan 0.000 0.562 72 D N 0.280 120.712 120.400 0.052 0.000 2.419 72 D HA 0.459 5.095 4.640 -0.007 0.000 0.234 72 D C -0.072 176.292 176.300 0.107 0.000 1.014 72 D CA -0.404 53.648 54.000 0.086 0.000 0.919 72 D CB 0.770 41.617 40.800 0.080 0.000 1.366 72 D HN 0.369 nan 8.370 nan 0.000 0.490 73 Y N 0.560 120.872 120.300 0.020 0.000 2.227 73 Y HA 0.051 4.597 4.550 -0.007 0.000 0.405 73 Y C 1.820 177.732 175.900 0.020 0.000 1.290 73 Y CA 0.864 58.974 58.100 0.018 0.000 1.892 73 Y CB 0.242 38.712 38.460 0.017 0.000 1.626 73 Y HN 0.320 nan 8.280 nan 0.000 0.700 74 T N 0.894 115.307 114.554 -0.234 0.000 3.361 74 T HA 0.029 4.374 4.350 -0.007 0.000 0.251 74 T C 1.306 176.070 174.700 0.107 0.000 1.131 74 T CA 0.428 62.477 62.100 -0.085 0.000 1.001 74 T CB -1.026 67.737 68.868 -0.175 0.000 1.003 74 T HN 0.436 nan 8.240 nan 0.000 0.558 75 V N 1.027 121.068 119.914 0.212 0.000 3.140 75 V HA -0.139 3.976 4.120 -0.007 0.000 0.269 75 V C 2.663 178.824 176.094 0.112 0.000 1.149 75 V CA 1.296 63.692 62.300 0.159 0.000 1.162 75 V CB -1.314 30.602 31.823 0.155 0.000 0.756 75 V HN 0.600 nan 8.190 nan 0.000 0.523 76 A N 0.454 123.328 122.820 0.089 0.000 1.877 76 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 76 A C 2.219 179.851 177.584 0.081 0.000 1.186 76 A CA 1.968 54.051 52.037 0.076 0.000 0.620 76 A CB -0.514 18.511 19.000 0.042 0.000 0.822 76 A HN 0.524 nan 8.150 nan 0.000 0.443 77 L N 0.528 121.788 121.223 0.062 0.000 2.089 77 L HA -0.229 4.107 4.340 -0.007 0.000 0.213 77 L C 2.517 179.433 176.870 0.078 0.000 1.079 77 L CA 2.324 57.200 54.840 0.059 0.000 0.758 77 L CB -0.272 41.813 42.059 0.043 0.000 0.891 77 L HN 0.424 nan 8.230 nan 0.000 0.433 78 V N -2.908 117.056 119.914 0.084 0.000 2.407 78 V HA -0.258 3.858 4.120 -0.007 0.000 0.245 78 V C 2.327 178.491 176.094 0.116 0.000 1.041 78 V CA 1.809 64.158 62.300 0.082 0.000 1.040 78 V CB -0.608 31.253 31.823 0.063 0.000 0.671 78 V HN 0.526 nan 8.190 nan 0.000 0.455 79 M N -0.542 119.145 119.600 0.146 0.000 2.175 79 M HA -0.055 4.421 4.480 -0.007 0.000 0.264 79 M C 2.034 178.522 176.300 0.313 0.000 1.063 79 M CA 1.883 57.319 55.300 0.226 0.000 1.119 79 M CB -0.119 32.631 32.600 0.249 0.000 1.377 79 M HN 0.401 nan 8.290 nan 0.000 0.415 80 L N 0.111 121.467 121.223 0.223 0.000 2.141 80 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 80 L C 2.457 179.433 176.870 0.176 0.000 1.094 80 L CA 1.637 56.595 54.840 0.198 0.000 0.763 80 L CB -0.978 41.148 42.059 0.112 0.000 0.908 80 L HN 0.321 nan 8.230 nan 0.000 0.437 81 R N -1.535 119.051 120.500 0.144 0.000 2.082 81 R HA -0.269 4.067 4.340 -0.007 0.000 0.234 81 R C 2.388 178.786 176.300 0.164 0.000 1.136 81 R CA 1.967 58.140 56.100 0.122 0.000 0.935 81 R CB -0.671 29.683 30.300 0.089 0.000 0.842 81 R HN 0.278 nan 8.270 nan 0.000 0.430 82 Y N 0.867 121.152 120.300 -0.026 0.000 2.014 82 Y HA -0.263 4.282 4.550 -0.007 0.000 0.270 82 Y C 1.957 177.800 175.900 -0.095 0.000 1.145 82 Y CA 1.751 59.772 58.100 -0.132 0.000 1.106 82 Y CB -1.293 36.975 38.460 -0.321 0.000 0.968 82 Y HN 0.087 nan 8.280 nan 0.000 0.484 83 F N 0.276 120.113 119.950 -0.190 0.000 2.087 83 F HA -0.322 4.200 4.527 -0.007 0.000 0.299 83 F C 2.638 178.365 175.800 -0.123 0.000 1.100 83 F CA 1.858 59.672 58.000 -0.311 0.000 1.226 83 F CB -0.710 38.178 39.000 -0.188 0.000 0.983 83 F HN 0.058 nan 8.300 nan 0.000 0.479 84 I N -0.177 120.491 120.570 0.163 0.000 2.530 84 I HA -0.308 3.857 4.170 -0.007 0.000 0.257 84 I C 1.698 177.867 176.117 0.086 0.000 1.179 84 I CA 1.504 62.870 61.300 0.109 0.000 1.440 84 I CB -0.580 37.480 38.000 0.099 0.000 1.087 84 I HN 0.324 nan 8.210 nan 0.000 0.440 85 N N 0.524 119.281 118.700 0.096 0.000 2.349 85 N HA -0.143 4.593 4.740 -0.007 0.000 0.180 85 N C 1.827 177.387 175.510 0.082 0.000 1.024 85 N CA 0.281 53.389 53.050 0.097 0.000 0.869 85 N CB 0.091 38.653 38.487 0.125 0.000 1.022 85 N HN 0.067 nan 8.380 nan 0.000 0.433 86 K N 1.973 122.416 120.400 0.072 0.000 2.107 86 K HA -0.160 4.155 4.320 -0.007 0.000 0.211 86 K C 1.710 178.321 176.600 0.019 0.000 1.049 86 K CA 1.715 58.024 56.287 0.036 0.000 0.927 86 K CB -0.371 32.038 32.500 -0.153 0.000 0.714 86 K HN 0.160 nan 8.250 nan 0.000 0.452 87 A N 0.590 123.420 122.820 0.017 0.000 1.972 87 A HA -0.109 4.206 4.320 -0.007 0.000 0.219 87 A C 1.771 179.361 177.584 0.012 0.000 1.169 87 A CA 1.556 53.602 52.037 0.015 0.000 0.635 87 A CB -0.405 18.610 19.000 0.026 0.000 0.810 87 A HN 0.377 nan 8.150 nan 0.000 0.446 88 K N -0.839 119.577 120.400 0.027 0.000 2.643 88 K HA 0.094 4.409 4.320 -0.007 0.000 0.193 88 K C 1.261 177.865 176.600 0.008 0.000 1.027 88 K CA 0.442 56.743 56.287 0.023 0.000 1.033 88 K CB -0.517 32.010 32.500 0.046 0.000 0.827 88 K HN 0.662 nan 8.250 nan 0.000 0.500 89 G N -0.181 108.622 108.800 0.005 0.000 2.322 89 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.264 89 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.264 89 G C 0.565 175.469 174.900 0.008 0.000 0.992 89 G CA 0.700 45.798 45.100 -0.002 0.000 0.624 89 G HN 0.588 nan 8.290 nan 0.000 0.543 90 G N -2.172 106.639 108.800 0.018 0.000 3.249 90 G HA2 0.553 4.508 3.960 -0.007 0.000 0.143 90 G HA3 0.553 4.508 3.960 -0.007 0.000 0.143 90 G C 0.418 175.341 174.900 0.038 0.000 1.393 90 G CA 0.781 45.895 45.100 0.024 0.000 1.216 90 G HN 1.207 nan 8.290 nan 0.000 0.728 91 M N 1.589 121.213 119.600 0.040 0.000 5.878 91 M HA 0.114 4.590 4.480 -0.007 0.000 0.695 91 M C -0.374 175.961 176.300 0.058 0.000 2.464 91 M CA -0.021 55.310 55.300 0.051 0.000 0.209 91 M CB -0.687 31.939 32.600 0.044 0.000 1.402 91 M HN 0.615 nan 8.290 nan 0.000 0.737 92 N N 0.477 119.216 118.700 0.066 0.000 2.202 92 N HA 0.113 4.849 4.740 -0.007 0.000 0.218 92 N C -0.171 175.418 175.510 0.131 0.000 1.328 92 N CA -0.279 52.831 53.050 0.099 0.000 0.884 92 N CB 0.478 39.030 38.487 0.108 0.000 1.106 92 N HN 0.422 nan 8.380 nan 0.000 0.439 93 L N 0.366 121.685 121.223 0.160 0.000 2.956 93 L HA 0.335 4.671 4.340 -0.007 0.000 0.232 93 L C -0.926 176.016 176.870 0.120 0.000 1.291 93 L CA -0.325 54.582 54.840 0.112 0.000 1.122 93 L CB -0.569 41.519 42.059 0.047 0.000 1.461 93 L HN 0.525 nan 8.230 nan 0.000 0.470 94 F N 1.234 121.190 119.950 0.010 0.000 2.375 94 F HA 0.332 4.854 4.527 -0.008 0.000 0.361 94 F C 0.508 176.316 175.800 0.012 0.000 1.117 94 F CA -0.879 57.127 58.000 0.010 0.000 1.037 94 F CB 1.099 40.105 39.000 0.010 0.000 1.192 94 F HN -0.007 nan 8.300 nan 0.000 0.452 95 K N 5.915 126.353 120.400 0.064 0.000 2.349 95 K HA 0.255 4.571 4.320 -0.007 0.000 0.289 95 K C -2.468 174.180 176.600 0.079 0.000 1.064 95 K CA -1.981 54.339 56.287 0.055 0.000 0.947 95 K CB 0.302 32.803 32.500 0.002 0.000 1.007 95 K HN 0.233 nan 8.250 nan 0.000 0.478 96 P HA 0.235 nan 4.420 nan 0.000 0.274 96 P C -0.429 176.913 177.300 0.069 0.000 1.237 96 P CA -0.555 62.596 63.100 0.085 0.000 0.793 96 P CB 0.746 32.493 31.700 0.078 0.000 0.977 97 R N 0.729 121.280 120.500 0.085 0.000 2.298 97 R HA 0.414 4.750 4.340 -0.007 0.000 0.310 97 R C -0.755 175.613 176.300 0.113 0.000 1.068 97 R CA -0.337 55.824 56.100 0.101 0.000 0.957 97 R CB 0.302 30.691 30.300 0.149 0.000 1.003 97 R HN 0.250 nan 8.270 nan 0.000 0.454 98 V N 4.981 124.955 119.914 0.100 0.000 2.448 98 V HA 0.321 4.436 4.120 -0.007 0.000 0.295 98 V C -0.559 175.622 176.094 0.146 0.000 1.025 98 V CA -0.823 61.536 62.300 0.098 0.000 0.859 98 V CB 1.941 33.797 31.823 0.054 0.000 0.988 98 V HN 0.438 nan 8.190 nan 0.000 0.431 99 V N 6.687 126.688 119.914 0.145 0.000 2.334 99 V HA 0.470 4.586 4.120 -0.007 0.000 0.281 99 V C -0.007 176.131 176.094 0.073 0.000 1.016 99 V CA -0.282 62.105 62.300 0.146 0.000 0.832 99 V CB 1.289 33.180 31.823 0.114 0.000 0.999 99 V HN 0.669 nan 8.190 nan 0.000 0.439 100 I N 3.493 124.098 120.570 0.058 0.000 2.440 100 I HA 0.527 4.693 4.170 -0.007 0.000 0.294 100 I C 1.035 177.151 176.117 -0.002 0.000 0.995 100 I CA -0.161 61.149 61.300 0.016 0.000 1.306 100 I CB 1.479 39.484 38.000 0.009 0.000 1.407 100 I HN 0.665 nan 8.210 nan 0.000 0.501 101 G N 5.463 114.248 108.800 -0.025 0.000 2.356 101 G HA2 0.514 4.470 3.960 -0.007 0.000 0.312 101 G HA3 0.514 4.470 3.960 -0.007 0.000 0.312 101 G C -0.496 174.376 174.900 -0.046 0.000 1.096 101 G CA -0.310 44.767 45.100 -0.039 0.000 0.950 101 G HN 0.510 nan 8.290 nan 0.000 0.428 102 V N 1.288 121.170 119.914 -0.052 0.000 2.815 102 V HA 0.827 4.943 4.120 -0.007 0.000 0.314 102 V C -2.558 173.481 176.094 -0.092 0.000 1.064 102 V CA -2.726 59.536 62.300 -0.063 0.000 0.952 102 V CB 2.382 34.170 31.823 -0.059 0.000 1.020 102 V HN 0.446 nan 8.190 nan 0.000 0.439 103 P HA 0.418 nan 4.420 nan 0.000 0.274 103 P C 0.880 178.038 177.300 -0.236 0.000 1.260 103 P CA -0.271 62.745 63.100 -0.140 0.000 0.793 103 P CB 0.600 32.239 31.700 -0.100 0.000 1.048 104 I N -0.553 119.783 120.570 -0.391 0.000 3.030 104 I HA 0.019 4.185 4.170 -0.007 0.000 0.270 104 I C 1.916 177.615 176.117 -0.697 0.000 1.211 104 I CA 0.942 61.812 61.300 -0.717 0.000 1.479 104 I CB -0.926 36.274 38.000 -1.334 0.000 1.105 104 I HN 0.430 nan 8.210 nan 0.000 0.447 105 G N 1.965 110.522 108.800 -0.406 0.000 3.262 105 G HA2 0.091 4.047 3.960 -0.007 0.000 0.222 105 G HA3 0.091 4.047 3.960 -0.007 0.000 0.222 105 G C 0.439 175.316 174.900 -0.038 0.000 1.269 105 G CA -0.110 44.933 45.100 -0.095 0.000 1.032 105 G HN 0.266 nan 8.290 nan 0.000 0.502 106 I N 1.892 122.404 120.570 -0.096 0.000 2.331 106 I HA 0.299 4.464 4.170 -0.007 0.000 0.292 106 I C 0.919 177.024 176.117 -0.020 0.000 0.998 106 I CA -0.667 60.602 61.300 -0.052 0.000 1.267 106 I CB 1.361 39.317 38.000 -0.074 0.000 1.386 106 I HN 0.116 nan 8.210 nan 0.000 0.476 107 T N 1.101 115.655 114.554 0.000 0.000 2.882 107 T HA 0.203 4.548 4.350 -0.007 0.000 0.287 107 T C 0.647 175.347 174.700 0.001 0.000 1.014 107 T CA -0.454 61.653 62.100 0.012 0.000 1.049 107 T CB 1.059 69.938 68.868 0.019 0.000 1.001 107 T HN 0.627 nan 8.240 nan 0.000 0.525 108 D N 0.732 121.136 120.400 0.007 0.000 2.309 108 D HA -0.042 4.594 4.640 -0.007 0.000 0.212 108 D C 1.879 178.175 176.300 -0.005 0.000 0.968 108 D CA 0.634 54.634 54.000 0.001 0.000 0.882 108 D CB -0.107 40.698 40.800 0.007 0.000 0.918 108 D HN 0.398 nan 8.370 nan 0.000 0.503 109 V N 0.760 120.671 119.914 -0.005 0.000 2.273 109 V HA -0.194 3.922 4.120 -0.007 0.000 0.242 109 V C 2.080 178.162 176.094 -0.021 0.000 1.035 109 V CA 1.482 63.775 62.300 -0.012 0.000 1.013 109 V CB -0.600 31.219 31.823 -0.007 0.000 0.652 109 V HN 0.142 nan 8.190 nan 0.000 0.452 110 E N 0.247 120.435 120.200 -0.019 0.000 2.160 110 E HA -0.236 4.109 4.350 -0.007 0.000 0.195 110 E C 2.368 178.951 176.600 -0.029 0.000 0.991 110 E CA 1.196 57.581 56.400 -0.026 0.000 0.810 110 E CB -0.236 29.454 29.700 -0.018 0.000 0.742 110 E HN 0.517 nan 8.360 nan 0.000 0.466 111 R N 0.284 120.770 120.500 -0.024 0.000 2.115 111 R HA -0.034 4.302 4.340 -0.007 0.000 0.230 111 R C 2.279 178.564 176.300 -0.025 0.000 1.111 111 R CA 0.850 56.936 56.100 -0.024 0.000 0.976 111 R CB -0.084 30.205 30.300 -0.019 0.000 0.870 111 R HN -0.034 nan 8.270 nan 0.000 0.445 112 R N 0.420 120.904 120.500 -0.027 0.000 2.119 112 R HA 0.030 4.366 4.340 -0.007 0.000 0.222 112 R C 2.065 178.341 176.300 -0.039 0.000 1.088 112 R CA 1.165 57.247 56.100 -0.030 0.000 0.984 112 R CB -0.124 30.160 30.300 -0.027 0.000 0.884 112 R HN 0.200 nan 8.270 nan 0.000 0.447 113 A N 0.852 123.644 122.820 -0.046 0.000 1.835 113 A HA -0.151 4.164 4.320 -0.007 0.000 0.215 113 A C 2.078 179.633 177.584 -0.048 0.000 1.199 113 A CA 1.524 53.525 52.037 -0.060 0.000 0.615 113 A CB -0.709 18.243 19.000 -0.080 0.000 0.838 113 A HN 0.267 nan 8.150 nan 0.000 0.444 114 I N -0.337 120.209 120.570 -0.038 0.000 2.194 114 I HA -0.309 3.856 4.170 -0.007 0.000 0.246 114 I C 2.518 178.619 176.117 -0.026 0.000 1.093 114 I CA 1.278 62.562 61.300 -0.027 0.000 1.355 114 I CB -0.468 37.519 38.000 -0.021 0.000 1.046 114 I HN 0.325 nan 8.210 nan 0.000 0.413 115 L N 0.215 121.419 121.223 -0.032 0.000 1.970 115 L HA -0.274 4.061 4.340 -0.007 0.000 0.212 115 L C 2.422 179.266 176.870 -0.043 0.000 1.071 115 L CA 1.586 56.401 54.840 -0.040 0.000 0.751 115 L CB -0.583 41.450 42.059 -0.044 0.000 0.889 115 L HN 0.276 nan 8.230 nan 0.000 0.432 116 D N -0.190 120.185 120.400 -0.041 0.000 2.092 116 D HA -0.174 4.461 4.640 -0.007 0.000 0.193 116 D C 2.077 178.358 176.300 -0.031 0.000 0.994 116 D CA 1.551 55.527 54.000 -0.039 0.000 0.828 116 D CB 0.082 40.858 40.800 -0.041 0.000 0.963 116 D HN 0.317 nan 8.370 nan 0.000 0.450 117 A N 0.195 122.997 122.820 -0.030 0.000 2.178 117 A HA 0.005 4.321 4.320 -0.007 0.000 0.218 117 A C 2.180 179.763 177.584 -0.002 0.000 1.157 117 A CA 1.869 53.896 52.037 -0.016 0.000 0.689 117 A CB -0.657 18.332 19.000 -0.019 0.000 0.787 117 A HN 0.327 nan 8.150 nan 0.000 0.465 118 G N -0.212 108.582 108.800 -0.010 0.000 2.395 118 G HA2 -0.031 3.924 3.960 -0.007 0.000 0.214 118 G HA3 -0.031 3.924 3.960 -0.007 0.000 0.214 118 G C 1.478 176.374 174.900 -0.007 0.000 1.177 118 G CA 0.815 45.912 45.100 -0.004 0.000 0.794 118 G HN 0.419 nan 8.290 nan 0.000 0.532 119 L N 0.228 121.437 121.223 -0.023 0.000 2.109 119 L HA 0.041 4.377 4.340 -0.007 0.000 0.207 119 L C 2.700 179.564 176.870 -0.010 0.000 1.086 119 L CA 0.758 55.583 54.840 -0.025 0.000 0.760 119 L CB -0.260 41.775 42.059 -0.041 0.000 0.910 119 L HN 0.134 nan 8.230 nan 0.000 0.437 120 E N 0.294 120.490 120.200 -0.008 0.000 2.401 120 E HA -0.155 4.191 4.350 -0.007 0.000 0.199 120 E C 2.037 178.645 176.600 0.014 0.000 1.023 120 E CA 0.997 57.397 56.400 0.001 0.000 0.859 120 E CB 0.120 29.819 29.700 -0.001 0.000 0.780 120 E HN 0.482 nan 8.360 nan 0.000 0.523 121 A N -0.013 122.819 122.820 0.019 0.000 2.072 121 A HA 0.222 4.537 4.320 -0.007 0.000 0.216 121 A C 1.503 179.111 177.584 0.040 0.000 1.156 121 A CA 1.073 53.133 52.037 0.038 0.000 0.701 121 A CB 0.284 19.312 19.000 0.048 0.000 0.816 121 A HN 0.246 nan 8.150 nan 0.000 0.458 122 G N -2.075 106.741 108.800 0.027 0.000 2.338 122 G HA2 0.392 4.348 3.960 -0.007 0.000 0.115 122 G HA3 0.392 4.348 3.960 -0.007 0.000 0.115 122 G C -0.132 174.783 174.900 0.026 0.000 1.053 122 G CA -0.060 45.056 45.100 0.027 0.000 0.733 122 G HN 1.403 nan 8.290 nan 0.000 0.482 123 A N -0.103 122.724 122.820 0.012 0.000 2.374 123 A HA 0.905 5.221 4.320 -0.007 0.000 0.317 123 A C 1.374 178.949 177.584 -0.014 0.000 1.094 123 A CA 0.707 52.749 52.037 0.008 0.000 0.765 123 A CB 1.143 20.147 19.000 0.005 0.000 1.268 123 A HN 1.362 nan 8.150 nan 0.000 0.438 124 S N 1.100 116.794 115.700 -0.010 0.000 2.355 124 S HA -0.015 4.451 4.470 -0.007 0.000 0.222 124 S C 0.717 175.280 174.600 -0.062 0.000 1.031 124 S CA 1.578 59.761 58.200 -0.028 0.000 0.993 124 S CB -0.224 62.969 63.200 -0.012 0.000 0.859 124 S HN 0.761 nan 8.310 nan 0.000 0.453 125 K N 0.193 120.543 120.400 -0.083 0.000 2.550 125 K HA 0.561 4.876 4.320 -0.007 0.000 0.252 125 K C -2.109 174.338 176.600 -0.255 0.000 0.943 125 K CA -0.541 55.628 56.287 -0.196 0.000 0.806 125 K CB 2.301 34.656 32.500 -0.242 0.000 1.289 125 K HN 0.033 nan 8.250 nan 0.000 0.435 126 V N 4.893 124.616 119.914 -0.318 0.000 2.513 126 V HA 0.553 4.669 4.120 -0.007 0.000 0.299 126 V C -0.702 175.143 176.094 -0.415 0.000 1.035 126 V CA -0.581 61.571 62.300 -0.246 0.000 0.889 126 V CB 1.050 32.807 31.823 -0.109 0.000 0.988 126 V HN 0.606 nan 8.190 nan 0.000 0.440 127 F N 3.616 123.563 119.950 -0.004 0.000 2.541 127 F HA 0.665 5.189 4.527 -0.005 0.000 0.331 127 F C 0.026 175.816 175.800 -0.017 0.000 1.057 127 F CA -0.842 57.152 58.000 -0.010 0.000 0.975 127 F CB 1.552 40.546 39.000 -0.009 0.000 1.246 127 F HN 0.130 nan 8.300 nan 0.000 0.484 128 L N 3.316 124.650 121.223 0.186 0.000 2.341 128 L HA 0.610 4.945 4.340 -0.007 0.000 0.278 128 L C -0.947 175.954 176.870 0.053 0.000 1.005 128 L CA -0.634 54.253 54.840 0.079 0.000 0.818 128 L CB 2.117 44.196 42.059 0.034 0.000 1.259 128 L HN 0.555 nan 8.230 nan 0.000 0.418 129 I N 1.869 122.447 120.570 0.012 0.000 2.656 129 I HA 0.301 4.466 4.170 -0.007 0.000 0.292 129 I C -0.713 175.375 176.117 -0.049 0.000 1.144 129 I CA -0.497 60.789 61.300 -0.022 0.000 1.038 129 I CB 2.817 40.800 38.000 -0.029 0.000 1.244 129 I HN 0.605 nan 8.210 nan 0.000 0.420 130 E N 4.942 125.099 120.200 -0.072 0.000 2.366 130 E HA 0.111 4.456 4.350 -0.007 0.000 0.266 130 E C 0.626 177.177 176.600 -0.081 0.000 1.051 130 E CA -0.206 56.135 56.400 -0.100 0.000 0.884 130 E CB 0.869 30.481 29.700 -0.145 0.000 1.006 130 E HN 0.493 nan 8.360 nan 0.000 0.417 131 E N 2.536 122.687 120.200 -0.082 0.000 2.082 131 E HA -0.250 4.095 4.350 -0.007 0.000 0.215 131 E C -0.816 175.761 176.600 -0.038 0.000 1.048 131 E CA 1.976 58.341 56.400 -0.057 0.000 0.869 131 E CB -1.032 28.636 29.700 -0.054 0.000 0.773 131 E HN 0.429 nan 8.360 nan 0.000 0.466 132 P HA -0.203 nan 4.420 nan 0.000 0.215 132 P C 1.546 178.846 177.300 -0.001 0.000 1.157 132 P CA 1.524 64.625 63.100 0.001 0.000 0.874 132 P CB -0.078 31.621 31.700 -0.002 0.000 0.790 133 M N -0.679 118.902 119.600 -0.031 0.000 2.200 133 M HA -0.005 4.471 4.480 -0.007 0.000 0.265 133 M C 1.940 178.211 176.300 -0.049 0.000 1.066 133 M CA 1.811 57.087 55.300 -0.040 0.000 1.127 133 M CB -0.894 31.675 32.600 -0.051 0.000 1.379 133 M HN -0.160 nan 8.290 nan 0.000 0.420 134 A N 0.264 123.054 122.820 -0.051 0.000 1.908 134 A HA -0.052 4.264 4.320 -0.007 0.000 0.218 134 A C 2.381 179.935 177.584 -0.050 0.000 1.181 134 A CA 2.094 54.094 52.037 -0.061 0.000 0.627 134 A CB -1.468 17.496 19.000 -0.061 0.000 0.818 134 A HN 0.671 nan 8.150 nan 0.000 0.445 135 A N -0.256 122.558 122.820 -0.010 0.000 1.902 135 A HA 0.148 4.464 4.320 -0.007 0.000 0.217 135 A C 2.520 180.140 177.584 0.061 0.000 1.181 135 A CA 2.260 54.328 52.037 0.051 0.000 0.623 135 A CB -1.046 18.019 19.000 0.108 0.000 0.818 135 A HN 1.037 nan 8.150 nan 0.000 0.443 136 A N -0.105 122.716 122.820 0.002 0.000 1.841 136 A HA -0.056 4.259 4.320 -0.007 0.000 0.214 136 A C 2.076 179.582 177.584 -0.131 0.000 1.195 136 A CA 1.458 53.427 52.037 -0.113 0.000 0.611 136 A CB -0.739 18.194 19.000 -0.112 0.000 0.835 136 A HN 0.448 nan 8.150 nan 0.000 0.443 137 I N 0.014 120.523 120.570 -0.101 0.000 2.381 137 I HA -0.265 3.901 4.170 -0.007 0.000 0.255 137 I C 2.306 178.355 176.117 -0.113 0.000 1.140 137 I CA 1.174 62.411 61.300 -0.106 0.000 1.404 137 I CB -0.171 37.770 38.000 -0.098 0.000 1.075 137 I HN 0.440 nan 8.210 nan 0.000 0.433 138 G N -1.326 107.410 108.800 -0.106 0.000 2.777 138 G HA2 -0.044 3.911 3.960 -0.007 0.000 0.211 138 G HA3 -0.044 3.911 3.960 -0.007 0.000 0.211 138 G C 1.110 175.965 174.900 -0.075 0.000 1.149 138 G CA 0.114 45.143 45.100 -0.119 0.000 0.785 138 G HN 0.341 nan 8.290 nan 0.000 0.536 139 S N 1.138 116.798 115.700 -0.067 0.000 2.506 139 S HA 0.158 4.624 4.470 -0.007 0.000 0.245 139 S C 0.430 174.951 174.600 -0.132 0.000 1.088 139 S CA -0.764 57.402 58.200 -0.057 0.000 1.099 139 S CB -0.123 63.079 63.200 0.003 0.000 0.805 139 S HN 0.318 nan 8.310 nan 0.000 0.461 140 N N 2.814 121.447 118.700 -0.111 0.000 2.974 140 N HA -0.162 4.574 4.740 -0.007 0.000 0.298 140 N C -0.000 175.427 175.510 -0.138 0.000 1.048 140 N CA 0.451 53.434 53.050 -0.111 0.000 0.849 140 N CB -0.948 37.494 38.487 -0.075 0.000 0.952 140 N HN 0.529 nan 8.380 nan 0.000 0.615 141 L N 0.368 121.477 121.223 -0.190 0.000 2.777 141 L HA 0.307 4.643 4.340 -0.007 0.000 0.195 141 L C 0.870 177.664 176.870 -0.126 0.000 1.190 141 L CA -0.524 54.204 54.840 -0.186 0.000 0.933 141 L CB 0.216 42.122 42.059 -0.254 0.000 1.758 141 L HN 0.252 nan 8.230 nan 0.000 0.515 142 N N -0.007 118.630 118.700 -0.106 0.000 2.790 142 N HA 0.153 4.888 4.740 -0.007 0.000 0.256 142 N C 0.474 175.942 175.510 -0.070 0.000 1.409 142 N CA -0.034 52.969 53.050 -0.078 0.000 0.799 142 N CB 1.618 40.068 38.487 -0.062 0.000 1.170 142 N HN 0.428 nan 8.380 nan 0.000 0.507 143 V N -1.762 118.107 119.914 -0.074 0.000 3.078 143 V HA 0.000 4.116 4.120 -0.007 0.000 0.265 143 V C 1.669 177.734 176.094 -0.048 0.000 1.122 143 V CA 1.069 63.331 62.300 -0.063 0.000 1.141 143 V CB -0.064 31.719 31.823 -0.067 0.000 0.735 143 V HN 0.192 nan 8.190 nan 0.000 0.498 144 E N 0.980 121.152 120.200 -0.047 0.000 2.152 144 E HA 0.017 4.362 4.350 -0.007 0.000 0.192 144 E C 1.013 177.594 176.600 -0.032 0.000 0.983 144 E CA 0.302 56.679 56.400 -0.038 0.000 0.818 144 E CB -0.054 29.622 29.700 -0.039 0.000 0.758 144 E HN 0.797 nan 8.360 nan 0.000 0.467 145 E N 0.930 121.109 120.200 -0.034 0.000 2.418 145 E HA -0.049 4.297 4.350 -0.007 0.000 0.261 145 E C -1.731 174.854 176.600 -0.024 0.000 1.070 145 E CA -1.251 55.132 56.400 -0.029 0.000 0.931 145 E CB 0.457 30.138 29.700 -0.033 0.000 0.954 145 E HN -0.041 nan 8.360 nan 0.000 0.439 146 P HA -0.035 nan 4.420 nan 0.000 0.229 146 P C -0.214 177.078 177.300 -0.014 0.000 1.160 146 P CA 0.683 63.775 63.100 -0.014 0.000 0.777 146 P CB 0.380 32.073 31.700 -0.011 0.000 0.814 147 S N 0.216 115.906 115.700 -0.018 0.000 2.505 147 S HA 0.420 4.885 4.470 -0.007 0.000 0.276 147 S C 0.992 175.581 174.600 -0.019 0.000 1.274 147 S CA -0.443 57.747 58.200 -0.017 0.000 1.053 147 S CB 0.303 63.491 63.200 -0.020 0.000 0.919 147 S HN 0.109 nan 8.310 nan 0.000 0.490 148 G N 3.009 111.802 108.800 -0.011 0.000 2.483 148 G HA2 0.381 4.336 3.960 -0.007 0.000 0.248 148 G HA3 0.381 4.336 3.960 -0.007 0.000 0.248 148 G C -0.533 174.361 174.900 -0.011 0.000 1.248 148 G CA -0.600 44.496 45.100 -0.007 0.000 0.838 148 G HN 0.702 nan 8.290 nan 0.000 0.566 149 N N -0.171 118.523 118.700 -0.009 0.000 2.238 149 N HA 0.488 5.223 4.740 -0.007 0.000 0.302 149 N C -0.634 174.890 175.510 0.024 0.000 1.072 149 N CA -0.645 52.400 53.050 -0.009 0.000 0.792 149 N CB 2.508 40.964 38.487 -0.051 0.000 1.425 149 N HN 0.532 nan 8.380 nan 0.000 0.478 150 M N 2.293 121.923 119.600 0.050 0.000 2.114 150 M HA 0.489 4.965 4.480 -0.007 0.000 0.332 150 M C -1.755 174.618 176.300 0.123 0.000 1.014 150 M CA -0.716 54.629 55.300 0.075 0.000 0.956 150 M CB 0.713 33.352 32.600 0.065 0.000 1.551 150 M HN 0.230 nan 8.290 nan 0.000 0.427 151 V N 5.513 125.504 119.914 0.129 0.000 2.427 151 V HA 0.458 4.574 4.120 -0.007 0.000 0.286 151 V C -0.414 175.750 176.094 0.117 0.000 1.034 151 V CA -0.736 61.677 62.300 0.187 0.000 0.893 151 V CB 1.639 33.577 31.823 0.193 0.000 0.982 151 V HN 0.655 nan 8.190 nan 0.000 0.452 152 V N 3.597 123.560 119.914 0.081 0.000 2.284 152 V HA 0.271 4.386 4.120 -0.007 0.000 0.274 152 V C -0.374 175.719 176.094 -0.002 0.000 1.023 152 V CA -0.404 61.917 62.300 0.035 0.000 0.808 152 V CB 1.285 33.117 31.823 0.016 0.000 1.035 152 V HN 0.991 nan 8.190 nan 0.000 0.445 153 D N 5.060 125.468 120.400 0.014 0.000 2.411 153 D HA 0.372 5.008 4.640 -0.007 0.000 0.225 153 D C -0.148 176.148 176.300 -0.007 0.000 1.156 153 D CA -0.178 53.818 54.000 -0.007 0.000 0.874 153 D CB 0.577 41.377 40.800 0.002 0.000 1.034 153 D HN 0.471 nan 8.370 nan 0.000 0.502 154 I N 3.959 124.517 120.570 -0.020 0.000 2.306 154 I HA 0.415 4.581 4.170 -0.007 0.000 0.288 154 I C 1.148 177.256 176.117 -0.015 0.000 1.036 154 I CA -0.635 60.658 61.300 -0.011 0.000 1.221 154 I CB 1.305 39.296 38.000 -0.015 0.000 1.385 154 I HN 0.398 nan 8.210 nan 0.000 0.472 155 G N 3.650 112.445 108.800 -0.008 0.000 3.019 155 G HA2 0.453 4.408 3.960 -0.007 0.000 0.152 155 G HA3 0.453 4.408 3.960 -0.007 0.000 0.152 155 G C 0.925 175.822 174.900 -0.004 0.000 1.320 155 G CA 0.177 45.271 45.100 -0.010 0.000 1.013 155 G HN 0.576 nan 8.290 nan 0.000 0.593 156 G N -0.413 108.385 108.800 -0.003 0.000 2.524 156 G HA2 0.220 4.175 3.960 -0.007 0.000 0.215 156 G HA3 0.220 4.175 3.960 -0.007 0.000 0.215 156 G C 1.306 176.212 174.900 0.008 0.000 1.239 156 G CA 1.623 46.725 45.100 0.003 0.000 0.798 156 G HN 1.233 nan 8.290 nan 0.000 0.557 157 G N -1.616 107.190 108.800 0.010 0.000 3.377 157 G HA2 0.440 4.396 3.960 -0.007 0.000 0.257 157 G HA3 0.440 4.396 3.960 -0.007 0.000 0.257 157 G C -0.073 174.838 174.900 0.018 0.000 1.038 157 G CA 0.395 45.505 45.100 0.015 0.000 0.809 157 G HN 0.390 nan 8.290 nan 0.000 0.526 158 T N 0.371 114.935 114.554 0.016 0.000 2.921 158 T HA 0.504 4.850 4.350 -0.007 0.000 0.297 158 T C -0.941 173.773 174.700 0.023 0.000 1.013 158 T CA -0.166 61.948 62.100 0.022 0.000 0.990 158 T CB 2.140 71.019 68.868 0.018 0.000 1.023 158 T HN -0.111 nan 8.240 nan 0.000 0.447 159 T N 4.227 118.802 114.554 0.036 0.000 2.756 159 T HA 0.343 4.688 4.350 -0.007 0.000 0.290 159 T C -0.366 174.373 174.700 0.064 0.000 0.985 159 T CA -0.733 61.390 62.100 0.038 0.000 0.955 159 T CB 0.559 69.448 68.868 0.035 0.000 0.930 159 T HN 0.474 nan 8.240 nan 0.000 0.451 160 E N 2.550 122.783 120.200 0.056 0.000 2.175 160 E HA 0.494 4.839 4.350 -0.007 0.000 0.278 160 E C -0.884 175.773 176.600 0.095 0.000 0.969 160 E CA -0.792 55.658 56.400 0.084 0.000 0.796 160 E CB 2.243 31.962 29.700 0.031 0.000 1.104 160 E HN 0.224 nan 8.360 nan 0.000 0.395 161 V N 1.765 121.767 119.914 0.147 0.000 2.407 161 V HA 0.630 4.746 4.120 -0.007 0.000 0.291 161 V C -0.402 175.801 176.094 0.181 0.000 1.018 161 V CA -0.574 61.804 62.300 0.130 0.000 0.842 161 V CB 1.336 33.222 31.823 0.104 0.000 0.996 161 V HN 0.819 nan 8.190 nan 0.000 0.426 162 A N 4.406 127.312 122.820 0.144 0.000 2.475 162 A HA 0.896 5.212 4.320 -0.007 0.000 0.301 162 A C -1.284 176.366 177.584 0.111 0.000 1.059 162 A CA -0.594 51.541 52.037 0.163 0.000 0.710 162 A CB 2.201 21.278 19.000 0.129 0.000 1.288 162 A HN 0.573 nan 8.150 nan 0.000 0.408 163 V N 3.057 123.036 119.914 0.108 0.000 2.357 163 V HA 0.425 4.541 4.120 -0.007 0.000 0.284 163 V C -0.508 175.619 176.094 0.055 0.000 1.018 163 V CA -0.090 62.252 62.300 0.069 0.000 0.841 163 V CB 0.978 32.837 31.823 0.059 0.000 0.991 163 V HN 0.683 nan 8.190 nan 0.000 0.437 164 I N 4.236 124.824 120.570 0.030 0.000 2.493 164 I HA 0.732 4.897 4.170 -0.007 0.000 0.298 164 I C 0.001 176.118 176.117 0.000 0.000 0.998 164 I CA -0.142 61.165 61.300 0.013 0.000 1.137 164 I CB 2.029 40.026 38.000 -0.006 0.000 1.310 164 I HN 0.616 nan 8.210 nan 0.000 0.445 165 S N 5.682 121.382 115.700 -0.001 0.000 2.535 165 S HA 0.496 4.961 4.470 -0.007 0.000 0.272 165 S C -0.285 174.310 174.600 -0.009 0.000 1.149 165 S CA -0.614 57.581 58.200 -0.007 0.000 0.888 165 S CB 0.948 64.148 63.200 -0.000 0.000 1.110 165 S HN 0.688 nan 8.310 nan 0.000 0.463 166 L N 2.785 123.999 121.223 -0.015 0.000 3.742 166 L HA -0.236 4.100 4.340 -0.007 0.000 0.431 166 L C 1.278 178.138 176.870 -0.017 0.000 1.220 166 L CA 0.612 55.442 54.840 -0.015 0.000 0.863 166 L CB -2.051 40.002 42.059 -0.009 0.000 1.751 166 L HN 1.418 nan 8.230 nan 0.000 0.922 167 G N -1.184 107.602 108.800 -0.024 0.000 2.203 167 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.263 167 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.263 167 G C 0.205 175.092 174.900 -0.022 0.000 1.012 167 G CA 0.626 45.708 45.100 -0.030 0.000 0.749 167 G HN 0.519 nan 8.290 nan 0.000 0.512 168 S N -1.268 114.426 115.700 -0.010 0.000 2.569 168 S HA 0.680 5.146 4.470 -0.007 0.000 0.280 168 S C 0.121 174.730 174.600 0.016 0.000 1.111 168 S CA -0.716 57.484 58.200 0.001 0.000 0.887 168 S CB 1.523 64.729 63.200 0.010 0.000 1.095 168 S HN 0.401 nan 8.310 nan 0.000 0.476 169 I N 2.473 123.059 120.570 0.026 0.000 2.496 169 I HA 0.131 4.297 4.170 -0.007 0.000 0.285 169 I C 0.826 177.003 176.117 0.099 0.000 1.080 169 I CA 0.063 61.401 61.300 0.064 0.000 1.404 169 I CB 1.004 39.039 38.000 0.059 0.000 1.403 169 I HN 0.424 nan 8.210 nan 0.000 0.539 170 V N 4.025 123.999 119.914 0.099 0.000 2.922 170 V HA 0.071 4.186 4.120 -0.007 0.000 0.242 170 V C 0.517 176.674 176.094 0.105 0.000 1.094 170 V CA 1.157 63.508 62.300 0.084 0.000 1.106 170 V CB 0.427 32.280 31.823 0.050 0.000 0.799 170 V HN 0.926 nan 8.190 nan 0.000 0.474 171 T N -1.077 113.557 114.554 0.134 0.000 2.932 171 T HA 0.559 4.905 4.350 -0.007 0.000 0.318 171 T C -1.503 173.324 174.700 0.211 0.000 1.265 171 T CA -0.662 61.498 62.100 0.100 0.000 1.036 171 T CB 2.351 71.230 68.868 0.018 0.000 1.209 171 T HN 0.479 nan 8.240 nan 0.000 0.484 172 W N 0.344 121.647 121.300 0.005 0.000 3.146 172 W HA 0.779 5.433 4.660 -0.009 0.000 0.319 172 W C -1.823 174.700 176.519 0.007 0.000 1.258 172 W CA -0.820 56.529 57.345 0.007 0.000 1.189 172 W CB 1.014 30.478 29.460 0.007 0.000 1.412 172 W HN 0.660 nan 8.180 nan 0.000 0.567 173 E N 0.992 121.339 120.200 0.245 0.000 2.317 173 E HA 0.469 4.814 4.350 -0.007 0.000 0.270 173 E C -1.526 175.307 176.600 0.388 0.000 0.885 173 E CA -0.809 55.648 56.400 0.094 0.000 0.760 173 E CB 2.659 32.355 29.700 -0.007 0.000 1.227 173 E HN 0.332 nan 8.360 nan 0.000 0.434 174 S N 2.452 118.363 115.700 0.351 0.000 2.774 174 S HA 0.454 4.919 4.470 -0.007 0.000 0.297 174 S C -0.165 174.533 174.600 0.164 0.000 1.143 174 S CA -0.641 57.743 58.200 0.307 0.000 1.090 174 S CB -0.090 63.361 63.200 0.418 0.000 1.019 174 S HN 0.413 nan 8.310 nan 0.000 0.482 175 I N 1.637 122.271 120.570 0.105 0.000 2.713 175 I HA 0.559 4.724 4.170 -0.007 0.000 0.300 175 I C 0.912 177.067 176.117 0.062 0.000 1.009 175 I CA -0.805 60.536 61.300 0.068 0.000 1.305 175 I CB 0.747 38.776 38.000 0.047 0.000 1.430 175 I HN 0.406 nan 8.210 nan 0.000 0.546 176 R N 3.313 123.842 120.500 0.049 0.000 2.449 176 R HA 0.450 4.786 4.340 -0.007 0.000 0.262 176 R C -0.643 175.676 176.300 0.032 0.000 1.006 176 R CA 0.008 56.133 56.100 0.041 0.000 1.104 176 R CB -0.272 30.051 30.300 0.038 0.000 1.206 176 R HN 0.619 nan 8.270 nan 0.000 0.538 177 I N 0.443 121.031 120.570 0.031 0.000 2.439 177 I HA 0.368 4.534 4.170 -0.007 0.000 0.285 177 I C -0.495 175.635 176.117 0.022 0.000 1.021 177 I CA -0.619 60.696 61.300 0.025 0.000 1.091 177 I CB 2.112 40.126 38.000 0.023 0.000 1.242 177 I HN -0.073 nan 8.210 nan 0.000 0.439 178 A N 4.454 127.285 122.820 0.018 0.000 2.001 178 A HA 0.546 4.861 4.320 -0.007 0.000 0.259 178 A C 0.395 177.985 177.584 0.010 0.000 1.410 178 A CA 0.127 52.172 52.037 0.014 0.000 1.208 178 A CB -0.203 18.805 19.000 0.014 0.000 1.163 178 A HN 1.176 nan 8.150 nan 0.000 0.651 179 G N 1.006 109.812 108.800 0.010 0.000 2.640 179 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.226 179 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.226 179 G C 0.901 175.808 174.900 0.012 0.000 1.222 179 G CA 1.192 46.297 45.100 0.009 0.000 0.729 179 G HN 0.601 nan 8.290 nan 0.000 0.516 180 D N 1.118 121.526 120.400 0.014 0.000 2.144 180 D HA 0.104 4.740 4.640 -0.007 0.000 0.200 180 D C 2.301 178.612 176.300 0.019 0.000 0.978 180 D CA 1.501 55.511 54.000 0.017 0.000 0.833 180 D CB -0.174 40.636 40.800 0.018 0.000 0.961 180 D HN 0.576 nan 8.370 nan 0.000 0.470 181 E N -0.557 119.654 120.200 0.019 0.000 2.358 181 E HA 0.022 4.368 4.350 -0.007 0.000 0.195 181 E C 1.976 178.589 176.600 0.021 0.000 1.010 181 E CA 0.286 56.698 56.400 0.021 0.000 0.856 181 E CB -0.039 29.673 29.700 0.020 0.000 0.795 181 E HN 0.340 nan 8.360 nan 0.000 0.504 182 M N 0.313 119.924 119.600 0.018 0.000 2.123 182 M HA -0.120 4.356 4.480 -0.007 0.000 0.263 182 M C 1.178 177.493 176.300 0.023 0.000 1.069 182 M CA 1.127 56.437 55.300 0.017 0.000 1.133 182 M CB -0.038 32.569 32.600 0.011 0.000 1.356 182 M HN 0.007 nan 8.290 nan 0.000 0.415 183 D N 0.673 121.087 120.400 0.024 0.000 2.092 183 D HA -0.174 4.461 4.640 -0.007 0.000 0.193 183 D C 1.805 178.126 176.300 0.037 0.000 0.994 183 D CA 1.388 55.405 54.000 0.029 0.000 0.828 183 D CB -0.518 40.297 40.800 0.024 0.000 0.963 183 D HN 0.419 nan 8.370 nan 0.000 0.450 184 E N 0.773 120.993 120.200 0.033 0.000 2.065 184 E HA -0.253 4.092 4.350 -0.007 0.000 0.201 184 E C 2.124 178.754 176.600 0.049 0.000 1.016 184 E CA 1.381 57.803 56.400 0.037 0.000 0.818 184 E CB -0.179 29.539 29.700 0.031 0.000 0.749 184 E HN 0.241 nan 8.360 nan 0.000 0.453 185 A N 1.124 123.972 122.820 0.047 0.000 1.892 185 A HA -0.224 4.092 4.320 -0.007 0.000 0.218 185 A C 2.203 179.843 177.584 0.093 0.000 1.188 185 A CA 1.458 53.529 52.037 0.058 0.000 0.631 185 A CB -0.686 18.335 19.000 0.035 0.000 0.822 185 A HN 0.169 nan 8.150 nan 0.000 0.447 186 I N -0.768 119.851 120.570 0.082 0.000 2.090 186 I HA -0.227 3.938 4.170 -0.007 0.000 0.236 186 I C 2.426 178.635 176.117 0.153 0.000 1.064 186 I CA 1.352 62.724 61.300 0.120 0.000 1.324 186 I CB -0.513 37.534 38.000 0.079 0.000 1.044 186 I HN 0.176 nan 8.210 nan 0.000 0.399 187 V N 0.815 120.786 119.914 0.096 0.000 2.233 187 V HA -0.434 3.682 4.120 -0.007 0.000 0.252 187 V C 2.533 178.676 176.094 0.082 0.000 1.063 187 V CA 2.641 64.986 62.300 0.076 0.000 1.032 187 V CB -0.904 30.949 31.823 0.050 0.000 0.645 187 V HN 0.588 nan 8.190 nan 0.000 0.446 188 Q N -1.247 118.603 119.800 0.085 0.000 2.135 188 Q HA -0.289 4.047 4.340 -0.007 0.000 0.204 188 Q C 2.205 178.264 176.000 0.097 0.000 0.981 188 Q CA 2.380 58.229 55.803 0.076 0.000 0.856 188 Q CB -0.386 28.394 28.738 0.071 0.000 0.902 188 Q HN 0.792 nan 8.270 nan 0.000 0.425 189 Y N 0.131 120.455 120.300 0.040 0.000 2.181 189 Y HA -0.194 4.352 4.550 -0.007 0.000 0.288 189 Y C 1.909 177.862 175.900 0.089 0.000 1.146 189 Y CA 1.580 59.711 58.100 0.050 0.000 1.164 189 Y CB -0.317 38.174 38.460 0.052 0.000 0.982 189 Y HN -0.014 nan 8.280 nan 0.000 0.515 190 V N 0.896 120.812 119.914 0.004 0.000 2.515 190 V HA -0.231 3.884 4.120 -0.007 0.000 0.250 190 V C 2.571 178.652 176.094 -0.022 0.000 1.058 190 V CA 2.055 64.349 62.300 -0.009 0.000 1.064 190 V CB -0.625 31.241 31.823 0.072 0.000 0.675 190 V HN 0.359 nan 8.190 nan 0.000 0.461 191 R N 0.273 120.760 120.500 -0.022 0.000 2.061 191 R HA -0.155 4.181 4.340 -0.007 0.000 0.230 191 R C 2.306 178.573 176.300 -0.055 0.000 1.140 191 R CA 1.941 58.030 56.100 -0.018 0.000 0.940 191 R CB -0.183 30.116 30.300 -0.002 0.000 0.839 191 R HN 0.613 nan 8.270 nan 0.000 0.429 192 E N -0.913 119.235 120.200 -0.086 0.000 2.150 192 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 192 E C 1.761 178.252 176.600 -0.181 0.000 0.985 192 E CA 1.482 57.822 56.400 -0.100 0.000 0.814 192 E CB 0.053 29.714 29.700 -0.065 0.000 0.752 192 E HN 0.359 nan 8.360 nan 0.000 0.466 193 T N -0.334 114.019 114.554 -0.334 0.000 2.939 193 T HA -0.024 4.322 4.350 -0.007 0.000 0.254 193 T C 1.062 175.477 174.700 -0.474 0.000 1.041 193 T CA 0.826 62.623 62.100 -0.504 0.000 1.142 193 T CB -0.046 68.244 68.868 -0.964 0.000 0.874 193 T HN 0.199 nan 8.240 nan 0.000 0.452 194 Y N 0.301 120.474 120.300 -0.212 0.000 2.430 194 Y HA 0.389 4.934 4.550 -0.007 0.000 0.248 194 Y C 0.724 176.574 175.900 -0.083 0.000 1.108 194 Y CA -0.557 57.468 58.100 -0.124 0.000 1.264 194 Y CB 0.423 38.816 38.460 -0.112 0.000 1.172 194 Y HN -0.088 nan 8.280 nan 0.000 0.520 195 R N 0.260 120.786 120.500 0.042 0.000 3.332 195 R HA -0.128 4.208 4.340 -0.007 0.000 0.263 195 R C -1.325 174.995 176.300 0.034 0.000 1.053 195 R CA 0.312 56.425 56.100 0.021 0.000 0.705 195 R CB -2.348 27.956 30.300 0.008 0.000 1.166 195 R HN 0.021 nan 8.270 nan 0.000 0.427 196 V N 0.113 120.052 119.914 0.041 0.000 2.735 196 V HA 0.746 4.862 4.120 -0.007 0.000 0.310 196 V C 0.084 176.184 176.094 0.010 0.000 1.061 196 V CA -0.497 61.814 62.300 0.018 0.000 0.913 196 V CB 2.076 33.898 31.823 -0.003 0.000 1.005 196 V HN 0.350 nan 8.190 nan 0.000 0.428 197 A N 5.847 128.669 122.820 0.004 0.000 2.288 197 A HA 0.907 5.223 4.320 -0.007 0.000 0.320 197 A C -0.568 177.017 177.584 0.002 0.000 1.217 197 A CA -0.445 51.596 52.037 0.006 0.000 0.840 197 A CB 0.492 19.496 19.000 0.006 0.000 1.179 197 A HN 0.944 nan 8.150 nan 0.000 0.504 198 I N 0.021 120.595 120.570 0.008 0.000 2.846 198 I HA 0.915 5.081 4.170 -0.007 0.000 0.307 198 I C 0.418 176.542 176.117 0.013 0.000 1.053 198 I CA -0.998 60.306 61.300 0.006 0.000 1.050 198 I CB 2.151 40.154 38.000 0.005 0.000 1.239 198 I HN 0.552 nan 8.210 nan 0.000 0.439 199 G N 1.623 110.430 108.800 0.011 0.000 2.522 199 G HA2 0.258 4.213 3.960 -0.007 0.000 0.304 199 G HA3 0.258 4.213 3.960 -0.007 0.000 0.304 199 G C 0.218 175.128 174.900 0.017 0.000 1.210 199 G CA -0.391 44.717 45.100 0.014 0.000 0.960 199 G HN 0.926 nan 8.290 nan 0.000 0.497 200 E N -0.446 119.765 120.200 0.018 0.000 2.048 200 E HA -0.206 4.139 4.350 -0.007 0.000 0.202 200 E C 2.521 179.131 176.600 0.018 0.000 1.021 200 E CA 1.336 57.748 56.400 0.020 0.000 0.825 200 E CB -0.041 29.671 29.700 0.019 0.000 0.756 200 E HN 0.445 nan 8.360 nan 0.000 0.454 201 R N -0.455 120.055 120.500 0.016 0.000 2.105 201 R HA -0.126 4.210 4.340 -0.007 0.000 0.239 201 R C 2.428 178.736 176.300 0.013 0.000 1.135 201 R CA 1.718 57.826 56.100 0.014 0.000 0.967 201 R CB -0.500 29.808 30.300 0.013 0.000 0.861 201 R HN 0.278 nan 8.270 nan 0.000 0.442 202 T N 0.798 115.359 114.554 0.012 0.000 2.732 202 T HA -0.063 4.282 4.350 -0.007 0.000 0.261 202 T C 1.946 176.655 174.700 0.015 0.000 1.040 202 T CA 1.249 63.355 62.100 0.010 0.000 1.145 202 T CB -0.268 68.604 68.868 0.006 0.000 0.866 202 T HN 0.365 nan 8.240 nan 0.000 0.427 203 A N 1.702 124.535 122.820 0.021 0.000 1.896 203 A HA -0.278 4.038 4.320 -0.007 0.000 0.220 203 A C 2.143 179.740 177.584 0.022 0.000 1.206 203 A CA 2.295 54.349 52.037 0.028 0.000 0.647 203 A CB -0.840 18.180 19.000 0.033 0.000 0.828 203 A HN 0.603 nan 8.150 nan 0.000 0.455 204 E N -1.345 118.866 120.200 0.018 0.000 2.118 204 E HA -0.214 4.131 4.350 -0.007 0.000 0.195 204 E C 2.317 178.924 176.600 0.011 0.000 0.992 204 E CA 1.253 57.661 56.400 0.014 0.000 0.804 204 E CB -0.127 29.581 29.700 0.013 0.000 0.741 204 E HN 0.628 nan 8.360 nan 0.000 0.458 205 R N 0.395 120.902 120.500 0.011 0.000 2.115 205 R HA -0.083 4.253 4.340 -0.007 0.000 0.226 205 R C 2.111 178.416 176.300 0.008 0.000 1.100 205 R CA 0.685 56.790 56.100 0.008 0.000 0.980 205 R CB 0.069 30.373 30.300 0.007 0.000 0.875 205 R HN 0.029 nan 8.270 nan 0.000 0.445 206 V N 1.473 121.394 119.914 0.012 0.000 2.295 206 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 206 V C 2.375 178.475 176.094 0.011 0.000 1.049 206 V CA 1.921 64.229 62.300 0.014 0.000 1.024 206 V CB -0.485 31.352 31.823 0.024 0.000 0.648 206 V HN 0.364 nan 8.190 nan 0.000 0.447 207 K N -0.377 120.030 120.400 0.011 0.000 2.074 207 K HA -0.190 4.125 4.320 -0.007 0.000 0.209 207 K C 2.087 178.689 176.600 0.004 0.000 1.048 207 K CA 1.796 58.087 56.287 0.007 0.000 0.926 207 K CB -0.249 32.255 32.500 0.008 0.000 0.713 207 K HN 0.397 nan 8.250 nan 0.000 0.444 208 I N 0.863 121.435 120.570 0.004 0.000 2.113 208 I HA -0.297 3.868 4.170 -0.007 0.000 0.238 208 I C 2.172 178.291 176.117 0.003 0.000 1.070 208 I CA 1.564 62.866 61.300 0.002 0.000 1.332 208 I CB -0.239 37.763 38.000 0.003 0.000 1.044 208 I HN 0.286 nan 8.210 nan 0.000 0.402 209 E N 0.549 120.752 120.200 0.004 0.000 2.072 209 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 209 E C 1.617 178.220 176.600 0.005 0.000 0.985 209 E CA 1.596 57.998 56.400 0.004 0.000 0.801 209 E CB 0.047 29.750 29.700 0.004 0.000 0.750 209 E HN 0.662 nan 8.360 nan 0.000 0.452 210 I N -3.491 117.082 120.570 0.005 0.000 3.994 210 I HA 0.361 4.527 4.170 -0.007 0.000 0.323 210 I C 0.597 176.714 176.117 0.001 0.000 1.501 210 I CA -0.613 60.689 61.300 0.005 0.000 1.112 210 I CB 0.904 38.909 38.000 0.007 0.000 1.254 210 I HN -0.193 nan 8.210 nan 0.000 0.495 211 G N 2.822 111.623 108.800 0.001 0.000 2.441 211 G HA2 0.421 4.376 3.960 -0.007 0.000 0.243 211 G HA3 0.421 4.376 3.960 -0.007 0.000 0.243 211 G C -0.591 174.309 174.900 0.001 0.000 1.281 211 G CA -0.112 44.986 45.100 -0.003 0.000 0.854 211 G HN 0.683 nan 8.290 nan 0.000 0.560 212 N N -0.431 118.269 118.700 -0.000 0.000 3.217 212 N HA 0.079 4.814 4.740 -0.007 0.000 0.236 212 N C -0.366 175.152 175.510 0.014 0.000 1.136 212 N CA -0.335 52.724 53.050 0.015 0.000 0.997 212 N CB 1.367 39.865 38.487 0.018 0.000 1.658 212 N HN 0.619 nan 8.380 nan 0.000 0.527 213 V N -2.742 117.200 119.914 0.048 0.000 3.502 213 V HA 0.485 4.601 4.120 -0.007 0.000 0.288 213 V C -0.077 176.061 176.094 0.073 0.000 1.461 213 V CA 0.037 62.364 62.300 0.044 0.000 1.029 213 V CB -0.319 31.536 31.823 0.054 0.000 0.843 213 V HN 0.488 nan 8.190 nan 0.000 0.438 214 F N 2.836 122.775 119.950 -0.020 0.000 2.426 214 F HA 0.759 5.283 4.527 -0.006 0.000 0.348 214 F C -2.598 173.192 175.800 -0.016 0.000 1.124 214 F CA -2.689 55.301 58.000 -0.016 0.000 1.008 214 F CB 2.007 40.999 39.000 -0.013 0.000 1.139 214 F HN -0.070 nan 8.300 nan 0.000 0.452 215 P HA 0.167 nan 4.420 nan 0.000 0.263 215 P C -1.396 175.933 177.300 0.048 0.000 1.195 215 P CA 0.280 63.303 63.100 -0.129 0.000 0.762 215 P CB 0.634 32.183 31.700 -0.251 0.000 0.799 216 S N 1.164 116.894 115.700 0.050 0.000 2.578 216 S HA 0.251 4.716 4.470 -0.007 0.000 0.285 216 S C 0.498 175.121 174.600 0.039 0.000 1.126 216 S CA -1.063 57.180 58.200 0.072 0.000 0.878 216 S CB 1.355 64.623 63.200 0.114 0.000 1.091 216 S HN 0.319 nan 8.310 nan 0.000 0.450 217 K N 0.858 121.277 120.400 0.032 0.000 2.063 217 K HA -0.157 4.158 4.320 -0.007 0.000 0.208 217 K C 1.860 178.473 176.600 0.022 0.000 1.048 217 K CA 1.794 58.094 56.287 0.022 0.000 0.928 217 K CB -0.135 32.376 32.500 0.019 0.000 0.713 217 K HN 0.654 nan 8.250 nan 0.000 0.442 218 E N 0.843 121.059 120.200 0.026 0.000 2.085 218 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 218 E C 1.469 178.083 176.600 0.022 0.000 0.994 218 E CA 1.222 57.635 56.400 0.022 0.000 0.801 218 E CB -0.107 29.606 29.700 0.022 0.000 0.743 218 E HN 0.323 nan 8.360 nan 0.000 0.453 219 N N 0.984 119.702 118.700 0.030 0.000 2.409 219 N HA -0.085 4.650 4.740 -0.007 0.000 0.179 219 N C 0.951 176.471 175.510 0.015 0.000 1.032 219 N CA 0.839 53.905 53.050 0.027 0.000 0.898 219 N CB -0.051 38.461 38.487 0.042 0.000 0.971 219 N HN 0.178 nan 8.380 nan 0.000 0.441 220 D N 0.019 120.427 120.400 0.013 0.000 2.301 220 D HA -0.030 4.606 4.640 -0.007 0.000 0.206 220 D C 1.510 177.817 176.300 0.012 0.000 0.979 220 D CA 0.274 54.279 54.000 0.008 0.000 0.874 220 D CB -0.040 40.763 40.800 0.005 0.000 0.968 220 D HN 0.331 nan 8.370 nan 0.000 0.510 221 E N 0.193 120.401 120.200 0.013 0.000 2.160 221 E HA -0.093 4.252 4.350 -0.007 0.000 0.195 221 E C 0.319 176.927 176.600 0.013 0.000 0.991 221 E CA 0.223 56.631 56.400 0.013 0.000 0.810 221 E CB 0.071 29.779 29.700 0.013 0.000 0.742 221 E HN 0.228 nan 8.360 nan 0.000 0.466 222 L N 2.088 123.318 121.223 0.013 0.000 2.559 222 L HA -0.038 4.298 4.340 -0.007 0.000 0.274 222 L C 0.166 177.044 176.870 0.013 0.000 1.205 222 L CA 0.689 55.536 54.840 0.012 0.000 0.907 222 L CB 0.084 42.150 42.059 0.010 0.000 1.153 222 L HN 0.171 nan 8.230 nan 0.000 0.490 223 E N 1.714 121.922 120.200 0.012 0.000 2.352 223 E HA 0.557 4.903 4.350 -0.007 0.000 0.280 223 E C -1.221 175.384 176.600 0.008 0.000 0.930 223 E CA -0.884 55.524 56.400 0.013 0.000 0.765 223 E CB 2.210 31.921 29.700 0.017 0.000 1.219 223 E HN 0.341 nan 8.360 nan 0.000 0.434 224 T N 0.224 114.782 114.554 0.007 0.000 2.888 224 T HA 0.561 4.907 4.350 -0.007 0.000 0.288 224 T C -1.317 173.378 174.700 -0.008 0.000 1.063 224 T CA -0.421 61.679 62.100 0.001 0.000 1.010 224 T CB 2.085 70.954 68.868 0.001 0.000 1.214 224 T HN 0.504 nan 8.240 nan 0.000 0.533 225 T N 1.677 116.222 114.554 -0.014 0.000 2.881 225 T HA 0.625 4.971 4.350 -0.007 0.000 0.291 225 T C -0.652 174.029 174.700 -0.032 0.000 0.990 225 T CA -0.435 61.648 62.100 -0.029 0.000 0.976 225 T CB 0.238 69.091 68.868 -0.025 0.000 0.970 225 T HN 0.744 nan 8.240 nan 0.000 0.438 226 V N 2.510 122.394 119.914 -0.049 0.000 2.994 226 V HA 0.955 5.071 4.120 -0.007 0.000 0.318 226 V C -0.090 175.972 176.094 -0.053 0.000 1.085 226 V CA -0.762 61.513 62.300 -0.043 0.000 0.998 226 V CB 1.792 33.592 31.823 -0.038 0.000 1.063 226 V HN 0.833 nan 8.190 nan 0.000 0.447 227 S N 0.900 116.578 115.700 -0.038 0.000 2.503 227 S HA 0.948 5.414 4.470 -0.007 0.000 0.301 227 S C -0.179 174.403 174.600 -0.030 0.000 1.087 227 S CA 0.321 58.499 58.200 -0.035 0.000 1.042 227 S CB 1.006 64.192 63.200 -0.023 0.000 1.043 227 S HN 1.949 nan 8.310 nan 0.000 0.489 228 G N 2.513 111.295 108.800 -0.031 0.000 2.608 228 G HA2 0.479 4.434 3.960 -0.007 0.000 0.291 228 G HA3 0.479 4.434 3.960 -0.007 0.000 0.291 228 G C -1.634 173.256 174.900 -0.017 0.000 1.425 228 G CA -0.710 44.377 45.100 -0.022 0.000 0.787 228 G HN 0.614 nan 8.290 nan 0.000 0.484 229 I N 1.891 122.455 120.570 -0.009 0.000 2.416 229 I HA 0.186 4.352 4.170 -0.007 0.000 0.288 229 I C 0.269 176.384 176.117 -0.003 0.000 1.051 229 I CA -0.794 60.502 61.300 -0.005 0.000 1.375 229 I CB 1.211 39.210 38.000 -0.002 0.000 1.407 229 I HN 0.453 nan 8.210 nan 0.000 0.516 230 D N 6.033 126.431 120.400 -0.002 0.000 2.390 230 D HA 0.044 4.680 4.640 -0.007 0.000 0.249 230 D C 1.028 177.331 176.300 0.004 0.000 1.144 230 D CA -0.077 53.925 54.000 0.003 0.000 0.880 230 D CB 1.245 42.048 40.800 0.005 0.000 1.182 230 D HN 0.424 nan 8.370 nan 0.000 0.451 231 L N 3.016 124.243 121.223 0.006 0.000 2.156 231 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 231 L C 2.517 179.389 176.870 0.003 0.000 1.095 231 L CA 0.817 55.660 54.840 0.004 0.000 0.770 231 L CB -0.329 41.732 42.059 0.004 0.000 0.914 231 L HN 0.441 nan 8.230 nan 0.000 0.439 232 S N -1.242 114.460 115.700 0.004 0.000 2.336 232 S HA -0.162 4.304 4.470 -0.007 0.000 0.216 232 S C 1.929 176.531 174.600 0.002 0.000 1.032 232 S CA 1.241 59.443 58.200 0.002 0.000 0.973 232 S CB -0.923 62.279 63.200 0.002 0.000 0.888 232 S HN 0.473 nan 8.310 nan 0.000 0.455 233 T N -1.755 112.800 114.554 0.003 0.000 3.129 233 T HA 0.407 4.753 4.350 -0.007 0.000 0.251 233 T C 1.648 176.349 174.700 0.002 0.000 1.117 233 T CA 0.828 62.929 62.100 0.002 0.000 1.034 233 T CB -0.650 68.219 68.868 0.003 0.000 0.968 233 T HN 1.145 nan 8.240 nan 0.000 0.526 234 G N 1.355 110.156 108.800 0.002 0.000 2.216 234 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.269 234 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.269 234 G C 0.108 175.008 174.900 0.000 0.000 0.981 234 G CA 0.758 45.858 45.100 0.001 0.000 0.658 234 G HN 0.652 nan 8.290 nan 0.000 0.539 235 L N 0.919 122.142 121.223 0.000 0.000 2.417 235 L HA 0.325 4.661 4.340 -0.007 0.000 0.268 235 L C -1.577 175.291 176.870 -0.003 0.000 1.158 235 L CA -2.030 52.809 54.840 -0.001 0.000 0.819 235 L CB 0.590 42.649 42.059 -0.000 0.000 1.112 235 L HN -0.118 nan 8.230 nan 0.000 0.458 236 P HA 0.066 nan 4.420 nan 0.000 0.266 236 P C -0.951 176.343 177.300 -0.011 0.000 1.193 236 P CA 0.144 63.240 63.100 -0.008 0.000 0.770 236 P CB 0.423 32.119 31.700 -0.007 0.000 0.836 237 R N 1.772 122.262 120.500 -0.017 0.000 2.549 237 R HA 0.180 4.516 4.340 -0.007 0.000 0.291 237 R C -0.588 175.687 176.300 -0.042 0.000 1.164 237 R CA -0.772 55.314 56.100 -0.025 0.000 0.973 237 R CB 0.978 31.265 30.300 -0.021 0.000 1.210 237 R HN 0.355 nan 8.270 nan 0.000 0.422 238 K N 6.610 126.985 120.400 -0.041 0.000 2.237 238 K HA 0.378 4.694 4.320 -0.007 0.000 0.270 238 K C -0.930 175.619 176.600 -0.085 0.000 1.015 238 K CA -0.182 56.073 56.287 -0.054 0.000 0.949 238 K CB 0.781 33.259 32.500 -0.037 0.000 0.976 238 K HN 0.623 nan 8.250 nan 0.000 0.472 239 L N -0.864 120.287 121.223 -0.120 0.000 2.568 239 L HA 0.512 4.848 4.340 -0.007 0.000 0.257 239 L C -1.221 175.560 176.870 -0.149 0.000 1.024 239 L CA -0.973 53.760 54.840 -0.177 0.000 0.854 239 L CB 2.156 43.994 42.059 -0.369 0.000 1.460 239 L HN 0.454 nan 8.230 nan 0.000 0.409 240 T N 2.663 117.141 114.554 -0.126 0.000 2.756 240 T HA 0.591 4.937 4.350 -0.007 0.000 0.290 240 T C -0.304 174.378 174.700 -0.031 0.000 0.985 240 T CA -0.212 61.854 62.100 -0.056 0.000 0.955 240 T CB 0.871 69.730 68.868 -0.015 0.000 0.930 240 T HN 0.385 nan 8.240 nan 0.000 0.451 241 L N 4.164 125.381 121.223 -0.011 0.000 2.287 241 L HA 0.454 4.789 4.340 -0.007 0.000 0.287 241 L C 0.459 177.361 176.870 0.055 0.000 1.022 241 L CA -1.002 53.867 54.840 0.049 0.000 0.814 241 L CB 0.990 43.078 42.059 0.049 0.000 1.217 241 L HN 0.302 nan 8.230 nan 0.000 0.420 242 K N 2.072 122.518 120.400 0.078 0.000 2.218 242 K HA 0.202 4.518 4.320 -0.007 0.000 0.276 242 K C 1.083 177.700 176.600 0.029 0.000 1.022 242 K CA -0.142 56.174 56.287 0.049 0.000 0.946 242 K CB 1.567 34.098 32.500 0.053 0.000 1.000 242 K HN 0.767 nan 8.250 nan 0.000 0.468 243 G N 2.177 110.985 108.800 0.012 0.000 2.501 243 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.220 243 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.220 243 G C 1.377 176.263 174.900 -0.023 0.000 1.114 243 G CA 1.039 46.135 45.100 -0.006 0.000 0.757 243 G HN 0.697 nan 8.290 nan 0.000 0.559 244 G N 1.684 110.478 108.800 -0.011 0.000 2.639 244 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.216 244 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.216 244 G C 1.579 176.444 174.900 -0.058 0.000 1.267 244 G CA 1.323 46.410 45.100 -0.023 0.000 0.801 244 G HN 0.617 nan 8.290 nan 0.000 0.592 245 E N 0.015 120.189 120.200 -0.043 0.000 2.085 245 E HA -0.123 4.222 4.350 -0.007 0.000 0.194 245 E C 2.406 178.773 176.600 -0.389 0.000 0.994 245 E CA 1.372 57.696 56.400 -0.126 0.000 0.801 245 E CB -0.682 29.063 29.700 0.075 0.000 0.743 245 E HN 0.229 nan 8.360 nan 0.000 0.453 246 V N 1.437 121.180 119.914 -0.286 0.000 2.688 246 V HA -0.233 3.883 4.120 -0.007 0.000 0.256 246 V C 2.587 178.539 176.094 -0.236 0.000 1.084 246 V CA 2.064 64.180 62.300 -0.307 0.000 1.103 246 V CB -0.707 31.048 31.823 -0.113 0.000 0.688 246 V HN 0.307 nan 8.190 nan 0.000 0.480 247 R N -0.428 119.967 120.500 -0.175 0.000 2.093 247 R HA -0.097 4.238 4.340 -0.007 0.000 0.224 247 R C 2.329 178.551 176.300 -0.131 0.000 1.101 247 R CA 0.915 56.943 56.100 -0.120 0.000 0.979 247 R CB -0.156 30.092 30.300 -0.087 0.000 0.877 247 R HN 0.386 nan 8.270 nan 0.000 0.441 248 E N 0.797 120.901 120.200 -0.160 0.000 2.086 248 E HA -0.262 4.084 4.350 -0.007 0.000 0.205 248 E C 1.679 178.213 176.600 -0.109 0.000 1.027 248 E CA 1.925 58.248 56.400 -0.128 0.000 0.830 248 E CB -0.275 29.346 29.700 -0.132 0.000 0.751 248 E HN 0.470 nan 8.360 nan 0.000 0.456 249 A N 0.788 123.515 122.820 -0.156 0.000 1.832 249 A HA -0.131 4.185 4.320 -0.007 0.000 0.214 249 A C 2.531 180.085 177.584 -0.051 0.000 1.200 249 A CA 1.400 53.388 52.037 -0.083 0.000 0.610 249 A CB -1.049 17.900 19.000 -0.086 0.000 0.842 249 A HN 0.262 nan 8.150 nan 0.000 0.444 250 L N -0.530 120.656 121.223 -0.060 0.000 2.085 250 L HA -0.341 3.995 4.340 -0.007 0.000 0.218 250 L C 2.900 179.756 176.870 -0.023 0.000 1.080 250 L CA 1.856 56.677 54.840 -0.032 0.000 0.776 250 L CB -0.534 41.504 42.059 -0.035 0.000 0.891 250 L HN 0.376 nan 8.230 nan 0.000 0.437 251 R N -0.202 120.277 120.500 -0.035 0.000 2.083 251 R HA -0.163 4.172 4.340 -0.007 0.000 0.237 251 R C 2.492 178.783 176.300 -0.016 0.000 1.137 251 R CA 1.888 57.972 56.100 -0.027 0.000 0.951 251 R CB -0.883 29.391 30.300 -0.044 0.000 0.851 251 R HN 0.582 nan 8.270 nan 0.000 0.434 252 S N 0.191 115.882 115.700 -0.015 0.000 2.465 252 S HA -0.077 4.388 4.470 -0.007 0.000 0.241 252 S C 2.082 176.683 174.600 0.001 0.000 1.000 252 S CA 1.181 59.378 58.200 -0.006 0.000 0.964 252 S CB -0.346 62.853 63.200 -0.002 0.000 0.763 252 S HN 0.038 nan 8.310 nan 0.000 0.512 253 V N 0.718 120.633 119.914 0.001 0.000 2.300 253 V HA -0.002 4.114 4.120 -0.007 0.000 0.241 253 V C 2.491 178.589 176.094 0.007 0.000 1.034 253 V CA 1.214 63.518 62.300 0.007 0.000 1.021 253 V CB -0.652 31.176 31.823 0.008 0.000 0.662 253 V HN 0.458 nan 8.190 nan 0.000 0.458 254 V N -0.061 119.856 119.914 0.005 0.000 2.392 254 V HA -0.224 3.892 4.120 -0.007 0.000 0.249 254 V C 2.533 178.634 176.094 0.012 0.000 1.059 254 V CA 2.300 64.606 62.300 0.010 0.000 1.051 254 V CB 0.149 31.979 31.823 0.012 0.000 0.658 254 V HN 0.385 nan 8.190 nan 0.000 0.455 255 V N 0.356 120.275 119.914 0.008 0.000 2.453 255 V HA -0.270 3.846 4.120 -0.007 0.000 0.252 255 V C 2.496 178.596 176.094 0.010 0.000 1.068 255 V CA 2.549 64.854 62.300 0.009 0.000 1.070 255 V CB -0.581 31.244 31.823 0.003 0.000 0.664 255 V HN 0.648 nan 8.190 nan 0.000 0.461 256 A N -0.724 122.102 122.820 0.011 0.000 2.016 256 A HA 0.021 4.337 4.320 -0.007 0.000 0.217 256 A C 2.071 179.664 177.584 0.016 0.000 1.162 256 A CA 1.457 53.502 52.037 0.012 0.000 0.662 256 A CB -0.381 18.627 19.000 0.013 0.000 0.812 256 A HN 0.583 nan 8.150 nan 0.000 0.450 257 I N -0.731 119.850 120.570 0.017 0.000 2.406 257 I HA -0.134 4.032 4.170 -0.007 0.000 0.249 257 I C 2.238 178.367 176.117 0.020 0.000 1.122 257 I CA 0.779 62.091 61.300 0.020 0.000 1.431 257 I CB -0.335 37.675 38.000 0.017 0.000 1.087 257 I HN 0.122 nan 8.210 nan 0.000 0.424 258 V N 0.923 120.848 119.914 0.019 0.000 2.358 258 V HA -0.270 3.845 4.120 -0.007 0.000 0.246 258 V C 2.375 178.479 176.094 0.017 0.000 1.047 258 V CA 1.865 64.177 62.300 0.020 0.000 1.035 258 V CB -0.516 31.320 31.823 0.022 0.000 0.658 258 V HN 0.388 nan 8.190 nan 0.000 0.452 259 E N -0.455 119.753 120.200 0.013 0.000 2.204 259 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 259 E C 2.391 178.996 176.600 0.008 0.000 0.989 259 E CA 1.103 57.508 56.400 0.009 0.000 0.824 259 E CB -0.150 29.553 29.700 0.005 0.000 0.756 259 E HN 0.521 nan 8.360 nan 0.000 0.477 260 S N -0.538 115.170 115.700 0.013 0.000 2.351 260 S HA -0.175 4.291 4.470 -0.007 0.000 0.220 260 S C 2.018 176.629 174.600 0.019 0.000 1.035 260 S CA 1.479 59.688 58.200 0.017 0.000 1.031 260 S CB -0.340 62.878 63.200 0.031 0.000 0.928 260 S HN 0.174 nan 8.310 nan 0.000 0.433 261 V N 2.457 122.385 119.914 0.024 0.000 2.278 261 V HA -0.234 3.881 4.120 -0.007 0.000 0.251 261 V C 2.772 178.876 176.094 0.018 0.000 1.062 261 V CA 2.307 64.623 62.300 0.026 0.000 1.038 261 V CB -0.832 31.006 31.823 0.026 0.000 0.646 261 V HN 0.435 nan 8.190 nan 0.000 0.447 262 R N -0.144 120.363 120.500 0.012 0.000 2.080 262 R HA -0.159 4.177 4.340 -0.007 0.000 0.236 262 R C 2.330 178.628 176.300 -0.002 0.000 1.137 262 R CA 2.052 58.155 56.100 0.006 0.000 0.943 262 R CB -0.787 29.516 30.300 0.005 0.000 0.846 262 R HN 0.565 nan 8.270 nan 0.000 0.431 263 T N 0.001 114.551 114.554 -0.008 0.000 3.025 263 T HA -0.075 4.270 4.350 -0.007 0.000 0.270 263 T C 1.481 176.163 174.700 -0.030 0.000 1.126 263 T CA 1.485 63.572 62.100 -0.023 0.000 1.105 263 T CB -0.081 68.768 68.868 -0.033 0.000 0.884 263 T HN 0.369 nan 8.240 nan 0.000 0.522 264 T N 1.783 116.329 114.554 -0.014 0.000 2.953 264 T HA 0.231 4.577 4.350 -0.007 0.000 0.247 264 T C 1.955 176.654 174.700 -0.002 0.000 1.029 264 T CA 0.225 62.319 62.100 -0.010 0.000 1.144 264 T CB -0.288 68.591 68.868 0.018 0.000 0.870 264 T HN 0.227 nan 8.240 nan 0.000 0.446 265 L N 1.475 122.702 121.223 0.005 0.000 2.187 265 L HA -0.132 4.203 4.340 -0.007 0.000 0.213 265 L C 2.770 179.639 176.870 -0.002 0.000 1.100 265 L CA 1.467 56.310 54.840 0.006 0.000 0.765 265 L CB -0.494 41.571 42.059 0.009 0.000 0.904 265 L HN 0.483 nan 8.230 nan 0.000 0.437 266 E N 1.564 121.759 120.200 -0.008 0.000 2.216 266 E HA -0.205 4.140 4.350 -0.007 0.000 0.192 266 E C 1.753 178.343 176.600 -0.017 0.000 0.988 266 E CA 0.880 57.273 56.400 -0.012 0.000 0.834 266 E CB 0.087 29.778 29.700 -0.014 0.000 0.772 266 E HN 0.545 nan 8.360 nan 0.000 0.479 267 K N 0.348 120.734 120.400 -0.023 0.000 2.399 267 K HA 0.192 4.507 4.320 -0.007 0.000 0.204 267 K C -0.448 176.139 176.600 -0.021 0.000 1.023 267 K CA -0.242 56.027 56.287 -0.030 0.000 1.127 267 K CB 0.748 33.217 32.500 -0.051 0.000 0.856 267 K HN -0.170 nan 8.250 nan 0.000 0.514 268 T N 3.841 118.388 114.554 -0.010 0.000 2.806 268 T HA 0.254 4.600 4.350 -0.007 0.000 0.290 268 T C -2.595 172.104 174.700 -0.001 0.000 0.966 268 T CA -1.498 60.601 62.100 -0.001 0.000 1.060 268 T CB 1.285 70.157 68.868 0.007 0.000 0.927 268 T HN 0.046 nan 8.240 nan 0.000 0.485 269 P HA -0.010 nan 4.420 nan 0.000 0.259 269 P C -1.869 175.431 177.300 0.001 0.000 1.155 269 P CA -0.885 62.215 63.100 0.000 0.000 0.759 269 P CB 0.044 31.746 31.700 0.003 0.000 0.753 270 P HA -0.222 nan 4.420 nan 0.000 0.216 270 P C 1.128 178.428 177.300 0.000 0.000 1.153 270 P CA 1.593 64.692 63.100 -0.000 0.000 0.858 270 P CB -0.023 31.676 31.700 -0.001 0.000 0.789 271 E N -0.454 119.747 120.200 0.000 0.000 2.085 271 E HA -0.160 4.185 4.350 -0.007 0.000 0.194 271 E C 2.003 178.604 176.600 0.000 0.000 0.994 271 E CA 1.057 57.457 56.400 -0.000 0.000 0.801 271 E CB -1.107 28.593 29.700 -0.001 0.000 0.743 271 E HN 0.255 nan 8.360 nan 0.000 0.453 272 L N 0.164 121.389 121.223 0.002 0.000 2.179 272 L HA -0.074 4.262 4.340 -0.007 0.000 0.208 272 L C 2.190 179.063 176.870 0.005 0.000 1.096 272 L CA 0.385 55.228 54.840 0.004 0.000 0.779 272 L CB -0.218 41.845 42.059 0.007 0.000 0.922 272 L HN 0.069 nan 8.230 nan 0.000 0.443 273 V N -0.863 119.054 119.914 0.005 0.000 2.490 273 V HA -0.254 3.862 4.120 -0.007 0.000 0.250 273 V C 2.534 178.630 176.094 0.005 0.000 1.061 273 V CA 1.828 64.132 62.300 0.006 0.000 1.064 273 V CB -0.440 31.386 31.823 0.005 0.000 0.670 273 V HN 0.372 nan 8.190 nan 0.000 0.461 274 S N 0.103 115.804 115.700 0.003 0.000 2.355 274 S HA -0.189 4.276 4.470 -0.007 0.000 0.222 274 S C 1.746 176.347 174.600 0.001 0.000 1.031 274 S CA 1.531 59.732 58.200 0.001 0.000 0.993 274 S CB -0.382 62.818 63.200 -0.000 0.000 0.859 274 S HN 0.643 nan 8.310 nan 0.000 0.453 275 D N 1.363 121.763 120.400 0.000 0.000 2.144 275 D HA -0.018 4.618 4.640 -0.007 0.000 0.199 275 D C 1.811 178.112 176.300 0.001 0.000 0.984 275 D CA 0.801 54.800 54.000 -0.002 0.000 0.834 275 D CB -0.300 40.497 40.800 -0.005 0.000 0.955 275 D HN 0.365 nan 8.370 nan 0.000 0.465 276 I N 0.698 121.271 120.570 0.006 0.000 2.286 276 I HA -0.169 3.997 4.170 -0.007 0.000 0.245 276 I C 2.364 178.488 176.117 0.013 0.000 1.104 276 I CA 0.531 61.838 61.300 0.012 0.000 1.397 276 I CB -0.027 37.984 38.000 0.018 0.000 1.072 276 I HN -0.092 nan 8.210 nan 0.000 0.417 277 I N 0.591 121.166 120.570 0.009 0.000 2.454 277 I HA -0.294 3.871 4.170 -0.007 0.000 0.254 277 I C 2.546 178.666 176.117 0.006 0.000 1.156 277 I CA 1.410 62.715 61.300 0.008 0.000 1.433 277 I CB -0.247 37.756 38.000 0.005 0.000 1.082 277 I HN 0.356 nan 8.210 nan 0.000 0.432 278 E N 0.961 121.163 120.200 0.004 0.000 2.057 278 E HA -0.161 4.185 4.350 -0.007 0.000 0.190 278 E C 2.327 178.930 176.600 0.003 0.000 0.969 278 E CA 0.488 56.890 56.400 0.002 0.000 0.812 278 E CB 0.140 29.840 29.700 -0.001 0.000 0.777 278 E HN 0.225 nan 8.360 nan 0.000 0.455 279 R N 0.061 120.563 120.500 0.004 0.000 2.081 279 R HA 0.059 4.394 4.340 -0.007 0.000 0.235 279 R C 0.782 177.095 176.300 0.021 0.000 1.131 279 R CA 1.155 57.259 56.100 0.006 0.000 0.960 279 R CB -0.210 30.089 30.300 -0.003 0.000 0.856 279 R HN 0.352 nan 8.270 nan 0.000 0.436 280 G N -0.921 107.895 108.800 0.026 0.000 2.603 280 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.686 280 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.686 280 G C -0.712 174.225 174.900 0.061 0.000 1.286 280 G CA -0.693 44.429 45.100 0.037 0.000 0.871 280 G HN 0.069 nan 8.290 nan 0.000 0.568 281 I N 0.030 120.639 120.570 0.065 0.000 2.385 281 I HA 0.466 4.631 4.170 -0.007 0.000 0.294 281 I C -0.120 176.082 176.117 0.142 0.000 0.988 281 I CA -0.531 60.823 61.300 0.089 0.000 1.265 281 I CB 1.542 39.574 38.000 0.053 0.000 1.388 281 I HN 0.416 nan 8.210 nan 0.000 0.480 282 F N 7.300 127.247 119.950 -0.005 0.000 2.391 282 F HA 0.405 4.930 4.527 -0.004 0.000 0.359 282 F C -0.638 175.159 175.800 -0.007 0.000 1.122 282 F CA -0.785 57.210 58.000 -0.009 0.000 1.120 282 F CB 0.954 39.947 39.000 -0.011 0.000 1.142 282 F HN 0.232 nan 8.300 nan 0.000 0.483 283 L N 6.826 127.770 121.223 -0.466 0.000 2.294 283 L HA 0.519 4.854 4.340 -0.007 0.000 0.283 283 L C -0.406 176.158 176.870 -0.509 0.000 1.015 283 L CA 0.255 54.886 54.840 -0.348 0.000 0.831 283 L CB 1.012 42.955 42.059 -0.193 0.000 1.217 283 L HN 0.685 nan 8.230 nan 0.000 0.420 284 T N 2.870 117.195 114.554 -0.380 0.000 2.831 284 T HA 0.889 5.234 4.350 -0.007 0.000 0.287 284 T C -0.488 174.127 174.700 -0.141 0.000 1.070 284 T CA 0.014 61.935 62.100 -0.299 0.000 1.010 284 T CB 1.282 69.999 68.868 -0.251 0.000 1.264 284 T HN 1.315 nan 8.240 nan 0.000 0.532 285 G N -0.335 108.407 108.800 -0.097 0.000 2.675 285 G HA2 0.168 4.124 3.960 -0.007 0.000 0.686 285 G HA3 0.168 4.124 3.960 -0.007 0.000 0.686 285 G C 0.832 175.702 174.900 -0.050 0.000 1.215 285 G CA -0.041 45.024 45.100 -0.058 0.000 0.777 285 G HN 1.270 nan 8.290 nan 0.000 0.638 286 G N 0.160 108.940 108.800 -0.034 0.000 2.469 286 G HA2 0.150 4.105 3.960 -0.007 0.000 0.220 286 G HA3 0.150 4.105 3.960 -0.007 0.000 0.220 286 G C 1.835 176.720 174.900 -0.024 0.000 1.136 286 G CA 1.855 46.940 45.100 -0.026 0.000 0.759 286 G HN 1.983 nan 8.290 nan 0.000 0.562 287 G N 0.195 108.982 108.800 -0.022 0.000 2.848 287 G HA2 0.109 4.065 3.960 -0.007 0.000 0.208 287 G HA3 0.109 4.065 3.960 -0.007 0.000 0.208 287 G C 1.771 176.658 174.900 -0.022 0.000 1.152 287 G CA 1.162 46.252 45.100 -0.016 0.000 0.789 287 G HN 0.671 nan 8.290 nan 0.000 0.531 288 S N -0.156 115.523 115.700 -0.036 0.000 2.593 288 S HA 0.229 4.694 4.470 -0.007 0.000 0.217 288 S C 1.813 176.387 174.600 -0.044 0.000 0.966 288 S CA -0.271 57.901 58.200 -0.047 0.000 0.914 288 S CB -0.060 63.092 63.200 -0.079 0.000 0.776 288 S HN 0.214 nan 8.310 nan 0.000 0.523 289 L N 0.929 122.132 121.223 -0.033 0.000 2.492 289 L HA 0.268 4.604 4.340 -0.007 0.000 0.223 289 L C 0.779 177.638 176.870 -0.018 0.000 1.132 289 L CA 0.137 54.960 54.840 -0.029 0.000 0.850 289 L CB -0.556 41.488 42.059 -0.024 0.000 0.966 289 L HN 0.374 nan 8.230 nan 0.000 0.454 290 L N 1.471 122.686 121.223 -0.013 0.000 2.693 290 L HA -0.149 4.186 4.340 -0.007 0.000 0.292 290 L C 0.813 177.683 176.870 0.000 0.000 1.243 290 L CA 0.487 55.325 54.840 -0.003 0.000 0.903 290 L CB -0.044 42.016 42.059 0.002 0.000 1.160 290 L HN 0.252 nan 8.230 nan 0.000 0.496 291 R N 2.661 123.165 120.500 0.008 0.000 2.442 291 R HA 0.211 4.546 4.340 -0.007 0.000 0.291 291 R C 1.102 177.425 176.300 0.038 0.000 1.069 291 R CA 0.638 56.747 56.100 0.015 0.000 1.022 291 R CB 0.436 30.747 30.300 0.018 0.000 0.976 291 R HN 0.947 nan 8.270 nan 0.000 0.443 292 G N 2.073 110.892 108.800 0.031 0.000 2.175 292 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.244 292 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.244 292 G C 0.604 175.539 174.900 0.058 0.000 0.982 292 G CA 0.022 45.161 45.100 0.064 0.000 0.641 292 G HN 0.591 nan 8.290 nan 0.000 0.527 293 L N 0.931 122.170 121.223 0.028 0.000 2.056 293 L HA -0.058 4.278 4.340 -0.007 0.000 0.207 293 L C 2.923 179.791 176.870 -0.003 0.000 1.078 293 L CA 2.887 57.739 54.840 0.020 0.000 0.749 293 L CB -0.461 41.599 42.059 0.001 0.000 0.901 293 L HN 0.539 nan 8.230 nan 0.000 0.433 294 D N -1.162 119.219 120.400 -0.032 0.000 2.088 294 D HA -0.229 4.406 4.640 -0.007 0.000 0.191 294 D C 1.804 178.059 176.300 -0.075 0.000 0.992 294 D CA 2.199 56.168 54.000 -0.051 0.000 0.831 294 D CB -1.128 39.636 40.800 -0.060 0.000 0.973 294 D HN 0.240 nan 8.370 nan 0.000 0.447 295 T N 0.770 115.245 114.554 -0.133 0.000 2.685 295 T HA -0.212 4.133 4.350 -0.007 0.000 0.268 295 T C 1.981 176.539 174.700 -0.237 0.000 1.034 295 T CA 1.541 63.470 62.100 -0.285 0.000 1.149 295 T CB -0.603 67.932 68.868 -0.554 0.000 0.860 295 T HN 0.111 nan 8.240 nan 0.000 0.449 296 L N 0.566 121.777 121.223 -0.020 0.000 1.994 296 L HA 0.080 4.415 4.340 -0.007 0.000 0.208 296 L C 2.361 179.286 176.870 0.091 0.000 1.071 296 L CA 1.488 56.439 54.840 0.185 0.000 0.745 296 L CB -0.687 41.509 42.059 0.228 0.000 0.892 296 L HN 0.227 nan 8.230 nan 0.000 0.431 297 L N -0.704 120.542 121.223 0.038 0.000 2.042 297 L HA -0.292 4.043 4.340 -0.007 0.000 0.210 297 L C 2.717 179.594 176.870 0.012 0.000 1.076 297 L CA 1.928 56.782 54.840 0.023 0.000 0.749 297 L CB -0.481 41.583 42.059 0.007 0.000 0.893 297 L HN 0.526 nan 8.230 nan 0.000 0.432 298 Q N 0.490 120.282 119.800 -0.014 0.000 2.135 298 Q HA -0.294 4.041 4.340 -0.007 0.000 0.204 298 Q C 2.178 178.175 176.000 -0.006 0.000 0.981 298 Q CA 2.040 57.831 55.803 -0.022 0.000 0.856 298 Q CB -0.040 28.666 28.738 -0.054 0.000 0.902 298 Q HN 0.345 nan 8.270 nan 0.000 0.425 299 K N -0.388 120.017 120.400 0.008 0.000 2.148 299 K HA -0.129 4.186 4.320 -0.007 0.000 0.204 299 K C 1.302 177.937 176.600 0.058 0.000 1.050 299 K CA 1.376 57.695 56.287 0.053 0.000 0.942 299 K CB 0.239 32.831 32.500 0.154 0.000 0.724 299 K HN 0.169 nan 8.250 nan 0.000 0.446 300 E N -0.292 119.940 120.200 0.054 0.000 2.474 300 E HA -0.003 4.342 4.350 -0.007 0.000 0.195 300 E C 1.020 177.636 176.600 0.027 0.000 1.039 300 E CA 0.905 57.331 56.400 0.043 0.000 0.881 300 E CB 1.224 30.952 29.700 0.046 0.000 0.970 300 E HN 0.557 nan 8.360 nan 0.000 0.486 301 T N -4.953 109.614 114.554 0.022 0.000 2.969 301 T HA 0.316 4.662 4.350 -0.007 0.000 0.258 301 T C 1.540 176.247 174.700 0.012 0.000 0.962 301 T CA 0.558 62.667 62.100 0.016 0.000 0.903 301 T CB 0.891 69.768 68.868 0.015 0.000 1.177 301 T HN 0.110 nan 8.240 nan 0.000 0.511 302 G N 1.813 110.620 108.800 0.010 0.000 2.205 302 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.261 302 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.261 302 G C -0.017 174.885 174.900 0.003 0.000 0.980 302 G CA 0.220 45.323 45.100 0.006 0.000 0.632 302 G HN 0.671 nan 8.290 nan 0.000 0.533 303 I N 2.445 123.018 120.570 0.004 0.000 2.336 303 I HA 0.416 4.582 4.170 -0.007 0.000 0.292 303 I C 1.218 177.335 176.117 0.000 0.000 0.991 303 I CA -0.391 60.911 61.300 0.005 0.000 1.227 303 I CB 1.695 39.702 38.000 0.011 0.000 1.366 303 I HN 0.311 nan 8.210 nan 0.000 0.466 304 S N 5.547 121.246 115.700 -0.002 0.000 2.572 304 S HA 0.415 4.881 4.470 -0.007 0.000 0.267 304 S C -0.210 174.391 174.600 0.002 0.000 1.361 304 S CA -0.740 57.455 58.200 -0.007 0.000 1.009 304 S CB 1.016 64.212 63.200 -0.006 0.000 0.888 304 S HN 0.366 nan 8.310 nan 0.000 0.553 305 V N 1.362 121.273 119.914 -0.006 0.000 2.789 305 V HA 0.507 4.622 4.120 -0.007 0.000 0.311 305 V C -0.503 175.592 176.094 0.003 0.000 1.073 305 V CA -0.757 61.544 62.300 0.001 0.000 0.921 305 V CB 1.524 33.335 31.823 -0.020 0.000 1.009 305 V HN 0.882 nan 8.190 nan 0.000 0.426 306 I N 3.838 124.426 120.570 0.029 0.000 2.382 306 I HA 0.498 4.664 4.170 -0.007 0.000 0.286 306 I C 0.351 176.437 176.117 -0.051 0.000 1.002 306 I CA -0.480 60.847 61.300 0.045 0.000 1.135 306 I CB 1.396 39.502 38.000 0.176 0.000 1.288 306 I HN 0.497 nan 8.210 nan 0.000 0.448 307 R N 3.310 123.759 120.500 -0.086 0.000 2.539 307 R HA 0.285 4.620 4.340 -0.007 0.000 0.275 307 R C 0.250 176.436 176.300 -0.189 0.000 1.077 307 R CA -0.342 55.649 56.100 -0.183 0.000 1.097 307 R CB 1.163 31.395 30.300 -0.113 0.000 1.018 307 R HN 0.605 nan 8.270 nan 0.000 0.483 308 S N 0.681 116.163 115.700 -0.363 0.000 2.576 308 S HA 0.001 4.466 4.470 -0.007 0.000 0.276 308 S C 0.940 175.517 174.600 -0.038 0.000 1.339 308 S CA -0.437 57.659 58.200 -0.173 0.000 1.039 308 S CB 0.765 63.808 63.200 -0.261 0.000 0.902 308 S HN 0.562 nan 8.310 nan 0.000 0.516 309 E N 2.031 122.257 120.200 0.043 0.000 2.435 309 E HA 0.049 4.394 4.350 -0.007 0.000 0.195 309 E C -0.119 176.490 176.600 0.015 0.000 1.029 309 E CA 0.521 56.936 56.400 0.025 0.000 0.865 309 E CB 0.222 29.947 29.700 0.041 0.000 0.833 309 E HN 0.669 nan 8.360 nan 0.000 0.510 310 E N 0.549 120.759 120.200 0.018 0.000 3.352 310 E HA 0.087 4.432 4.350 -0.007 0.000 0.254 310 E C -2.078 174.518 176.600 -0.007 0.000 1.229 310 E CA -1.286 55.119 56.400 0.009 0.000 0.949 310 E CB 1.316 31.028 29.700 0.020 0.000 1.373 310 E HN -0.024 nan 8.360 nan 0.000 0.392 311 P HA -0.172 nan 4.420 nan 0.000 0.215 311 P C 1.233 178.511 177.300 -0.037 0.000 1.153 311 P CA 1.075 64.141 63.100 -0.057 0.000 0.853 311 P CB 0.447 32.107 31.700 -0.067 0.000 0.788 312 L N -0.554 120.655 121.223 -0.023 0.000 2.162 312 L HA -0.005 4.331 4.340 -0.007 0.000 0.205 312 L C 2.372 179.234 176.870 -0.013 0.000 1.086 312 L CA 1.916 56.746 54.840 -0.017 0.000 0.778 312 L CB -1.479 40.575 42.059 -0.008 0.000 0.928 312 L HN 0.046 nan 8.230 nan 0.000 0.446 313 T N -3.300 111.251 114.554 -0.005 0.000 3.086 313 T HA 0.280 4.626 4.350 -0.007 0.000 0.250 313 T C 1.830 176.512 174.700 -0.030 0.000 1.074 313 T CA 0.393 62.492 62.100 -0.001 0.000 0.988 313 T CB 0.226 69.112 68.868 0.030 0.000 0.988 313 T HN 0.193 nan 8.240 nan 0.000 0.530 314 A N 1.875 124.681 122.820 -0.024 0.000 1.873 314 A HA -0.064 4.251 4.320 -0.007 0.000 0.218 314 A C 2.468 180.017 177.584 -0.057 0.000 1.193 314 A CA 2.016 54.039 52.037 -0.024 0.000 0.629 314 A CB -1.252 17.760 19.000 0.021 0.000 0.826 314 A HN 0.400 nan 8.150 nan 0.000 0.447 315 V N -0.441 119.445 119.914 -0.047 0.000 2.358 315 V HA -0.187 3.929 4.120 -0.007 0.000 0.246 315 V C 3.034 179.078 176.094 -0.084 0.000 1.047 315 V CA 1.933 64.198 62.300 -0.057 0.000 1.035 315 V CB -1.294 30.502 31.823 -0.046 0.000 0.658 315 V HN 0.657 nan 8.190 nan 0.000 0.452 316 A N -0.301 122.474 122.820 -0.075 0.000 1.841 316 A HA -0.247 4.069 4.320 -0.007 0.000 0.214 316 A C 2.336 179.804 177.584 -0.192 0.000 1.195 316 A CA 2.078 54.077 52.037 -0.064 0.000 0.611 316 A CB -0.598 18.405 19.000 0.006 0.000 0.835 316 A HN 0.447 nan 8.150 nan 0.000 0.443 317 K N -0.802 119.404 120.400 -0.323 0.000 2.127 317 K HA -0.203 4.113 4.320 -0.007 0.000 0.208 317 K C 1.905 178.051 176.600 -0.757 0.000 1.047 317 K CA 1.623 57.375 56.287 -0.892 0.000 0.927 317 K CB -0.454 31.736 32.500 -0.516 0.000 0.716 317 K HN 0.474 nan 8.250 nan 0.000 0.450 318 G N -0.185 108.399 108.800 -0.360 0.000 2.408 318 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.215 318 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.215 318 G C 1.401 176.192 174.900 -0.181 0.000 1.156 318 G CA 0.569 45.524 45.100 -0.241 0.000 0.793 318 G HN 0.379 nan 8.290 nan 0.000 0.535 319 A N 0.457 123.194 122.820 -0.139 0.000 2.248 319 A HA 0.334 4.650 4.320 -0.007 0.000 0.210 319 A C 2.282 179.847 177.584 -0.032 0.000 1.174 319 A CA 1.692 53.688 52.037 -0.067 0.000 0.750 319 A CB -0.343 18.636 19.000 -0.036 0.000 0.780 319 A HN 0.455 nan 8.150 nan 0.000 0.478 320 G N -1.521 107.228 108.800 -0.084 0.000 2.724 320 G HA2 0.122 4.077 3.960 -0.007 0.000 0.205 320 G HA3 0.122 4.077 3.960 -0.007 0.000 0.205 320 G C 1.376 176.298 174.900 0.038 0.000 1.112 320 G CA 0.413 45.559 45.100 0.077 0.000 0.793 320 G HN 0.407 nan 8.290 nan 0.000 0.526 321 M N 0.558 120.090 119.600 -0.114 0.000 2.562 321 M HA 0.152 4.627 4.480 -0.007 0.000 0.257 321 M C 2.107 178.371 176.300 -0.060 0.000 1.099 321 M CA 0.346 55.606 55.300 -0.067 0.000 1.099 321 M CB 0.501 33.024 32.600 -0.129 0.000 1.427 321 M HN 0.097 nan 8.290 nan 0.000 0.489 322 V N 0.523 120.389 119.914 -0.079 0.000 3.573 322 V HA -0.025 4.090 4.120 -0.007 0.000 0.270 322 V C 1.487 177.506 176.094 -0.125 0.000 1.221 322 V CA 0.810 63.048 62.300 -0.105 0.000 1.163 322 V CB -0.250 31.499 31.823 -0.124 0.000 0.847 322 V HN 0.421 nan 8.190 nan 0.000 0.468 323 L N 0.140 121.321 121.223 -0.070 0.000 2.627 323 L HA 0.093 4.429 4.340 -0.007 0.000 0.233 323 L C 1.820 178.670 176.870 -0.033 0.000 1.144 323 L CA 0.874 55.682 54.840 -0.054 0.000 0.892 323 L CB -0.117 41.958 42.059 0.027 0.000 1.039 323 L HN 0.364 nan 8.230 nan 0.000 0.442 324 D N 0.255 120.631 120.400 -0.040 0.000 2.929 324 D HA -0.030 4.606 4.640 -0.007 0.000 0.291 324 D C 0.739 177.012 176.300 -0.045 0.000 1.086 324 D CA 0.238 54.222 54.000 -0.026 0.000 0.971 324 D CB 0.499 41.294 40.800 -0.009 0.000 1.275 324 D HN 0.074 nan 8.370 nan 0.000 0.469 325 K N 2.059 122.422 120.400 -0.061 0.000 2.081 325 K HA 0.048 4.364 4.320 -0.007 0.000 0.230 325 K C 1.444 177.991 176.600 -0.088 0.000 1.199 325 K CA -0.180 56.067 56.287 -0.067 0.000 1.130 325 K CB 0.748 33.205 32.500 -0.072 0.000 1.386 325 K HN 0.067 nan 8.250 nan 0.000 0.280 326 V N -0.010 119.858 119.914 -0.076 0.000 3.026 326 V HA -0.245 3.870 4.120 -0.007 0.000 0.265 326 V C 1.432 177.477 176.094 -0.082 0.000 1.121 326 V CA 1.812 64.059 62.300 -0.089 0.000 1.142 326 V CB -0.440 31.350 31.823 -0.055 0.000 0.730 326 V HN 0.549 nan 8.190 nan 0.000 0.503 327 N N 0.294 118.954 118.700 -0.067 0.000 2.354 327 N HA 0.113 4.849 4.740 -0.007 0.000 0.179 327 N C 1.464 176.935 175.510 -0.065 0.000 1.021 327 N CA 1.693 54.710 53.050 -0.055 0.000 0.887 327 N CB -0.268 38.193 38.487 -0.043 0.000 0.974 327 N HN 0.656 nan 8.380 nan 0.000 0.437 328 I N -0.810 119.709 120.570 -0.085 0.000 2.585 328 I HA -0.086 4.079 4.170 -0.007 0.000 0.254 328 I C 1.746 177.784 176.117 -0.131 0.000 1.129 328 I CA 0.207 61.452 61.300 -0.093 0.000 1.455 328 I CB -0.056 37.888 38.000 -0.095 0.000 1.111 328 I HN 0.126 nan 8.210 nan 0.000 0.433 329 L N 2.203 123.312 121.223 -0.190 0.000 1.994 329 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 329 L C 2.630 179.342 176.870 -0.263 0.000 1.071 329 L CA 1.972 56.607 54.840 -0.343 0.000 0.745 329 L CB -0.699 41.095 42.059 -0.441 0.000 0.892 329 L HN 0.234 nan 8.230 nan 0.000 0.431 330 K N 0.181 120.495 120.400 -0.142 0.000 2.360 330 K HA -0.207 4.108 4.320 -0.007 0.000 0.201 330 K C 1.420 178.020 176.600 -0.001 0.000 1.046 330 K CA 1.687 57.950 56.287 -0.040 0.000 0.945 330 K CB -0.429 32.061 32.500 -0.017 0.000 0.750 330 K HN 0.550 nan 8.250 nan 0.000 0.464 331 K N 0.798 121.183 120.400 -0.026 0.000 2.387 331 K HA 0.205 4.521 4.320 -0.007 0.000 0.198 331 K C 0.175 176.780 176.600 0.008 0.000 1.022 331 K CA -0.313 55.972 56.287 -0.003 0.000 1.128 331 K CB 0.145 32.638 32.500 -0.012 0.000 0.853 331 K HN 0.034 nan 8.250 nan 0.000 0.523 332 L N 1.901 123.128 121.223 0.008 0.000 2.421 332 L HA 0.204 4.540 4.340 -0.007 0.000 0.263 332 L C 0.388 177.343 176.870 0.142 0.000 1.122 332 L CA -0.736 54.135 54.840 0.051 0.000 0.804 332 L CB 1.154 43.222 42.059 0.015 0.000 1.150 332 L HN 0.254 nan 8.230 nan 0.000 0.457 333 Q N 0.339 120.211 119.800 0.120 0.000 2.332 333 Q HA 0.426 4.762 4.340 -0.007 0.000 0.263 333 Q C -0.314 175.776 176.000 0.151 0.000 0.979 333 Q CA 0.038 55.904 55.803 0.104 0.000 0.885 333 Q CB 1.197 29.964 28.738 0.048 0.000 1.218 333 Q HN 0.777 nan 8.270 nan 0.000 0.405 334 G N 1.009 109.847 108.800 0.063 0.000 2.766 334 G HA2 0.772 4.728 3.960 -0.007 0.000 0.288 334 G HA3 0.772 4.728 3.960 -0.007 0.000 0.288 334 G C -1.906 172.905 174.900 -0.147 0.000 1.408 334 G CA -0.328 44.699 45.100 -0.123 0.000 0.852 334 G HN 0.705 nan 8.290 nan 0.000 0.487 335 A N -0.429 122.246 122.820 -0.242 0.000 2.476 335 A HA 0.796 5.111 4.320 -0.007 0.000 0.280 335 A C 0.385 177.859 177.584 -0.184 0.000 1.081 335 A CA 0.181 52.123 52.037 -0.159 0.000 0.753 335 A CB 0.994 19.924 19.000 -0.118 0.000 1.248 335 A HN 1.718 nan 8.150 nan 0.000 0.424 336 G N 0.000 108.722 108.800 -0.130 0.000 5.446 336 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 336 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 336 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925