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 3a16_1_D DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 E N 1.023 121.223 120.200 -0.000 0.000 2.390 2 E HA 0.309 4.663 4.350 0.007 0.000 0.261 2 E C -0.472 176.132 176.600 0.007 0.000 1.076 2 E CA -0.135 56.270 56.400 0.008 0.000 0.905 2 E CB 1.431 31.142 29.700 0.019 0.000 0.984 2 E HN 0.435 nan 8.360 nan 0.000 0.427 3 S N 0.735 116.439 115.700 0.006 0.000 2.554 3 S HA 0.339 4.813 4.470 0.007 0.000 0.278 3 S C 0.901 175.498 174.600 -0.004 0.000 1.242 3 S CA -0.075 58.127 58.200 0.003 0.000 1.051 3 S CB 1.389 64.587 63.200 -0.005 0.000 0.986 3 S HN 0.581 nan 8.310 nan 0.000 0.502 4 A N 4.696 127.511 122.820 -0.008 0.000 2.024 4 A HA 0.076 4.400 4.320 0.007 0.000 0.220 4 A C 0.834 178.387 177.584 -0.052 0.000 1.164 4 A CA 0.992 53.012 52.037 -0.027 0.000 0.643 4 A CB -0.795 18.182 19.000 -0.039 0.000 0.806 4 A HN 0.827 nan 8.150 nan 0.000 0.451 5 I N 0.900 121.437 120.570 -0.056 0.000 2.396 5 I HA 0.280 4.454 4.170 0.007 0.000 0.289 5 I C 1.178 177.242 176.117 -0.089 0.000 1.056 5 I CA -0.398 60.848 61.300 -0.090 0.000 1.365 5 I CB 0.814 38.764 38.000 -0.083 0.000 1.407 5 I HN 0.212 nan 8.210 nan 0.000 0.509 6 G N 4.234 112.959 108.800 -0.125 0.000 2.391 6 G HA2 -0.063 3.901 3.960 0.007 0.000 0.234 6 G HA3 -0.063 3.901 3.960 0.007 0.000 0.234 6 G C 0.798 175.625 174.900 -0.121 0.000 1.284 6 G CA -0.234 44.806 45.100 -0.101 0.000 0.873 6 G HN 0.886 nan 8.290 nan 0.000 0.549 7 E N 0.862 121.054 120.200 -0.012 0.000 2.086 7 E HA -0.352 4.002 4.350 0.007 0.000 0.205 7 E C 1.999 178.600 176.600 0.001 0.000 1.027 7 E CA 2.248 58.655 56.400 0.010 0.000 0.830 7 E CB -0.133 29.601 29.700 0.057 0.000 0.751 7 E HN 0.907 nan 8.360 nan 0.000 0.456 8 H N -1.233 117.832 119.070 -0.009 0.000 2.524 8 H HA 0.029 4.589 4.556 0.006 0.000 0.282 8 H C 1.679 177.000 175.328 -0.010 0.000 1.016 8 H CA 0.979 57.023 56.048 -0.007 0.000 1.270 8 H CB -0.098 29.662 29.762 -0.003 0.000 1.394 8 H HN 0.183 nan 8.280 nan 0.000 0.568 9 L N 0.274 121.180 121.223 -0.528 0.000 2.607 9 L HA 0.145 4.489 4.340 0.007 0.000 0.228 9 L C 0.447 177.210 176.870 -0.178 0.000 1.123 9 L CA -0.072 54.545 54.840 -0.371 0.000 0.890 9 L CB 0.073 41.854 42.059 -0.463 0.000 1.103 9 L HN 0.275 nan 8.230 nan 0.000 0.468 10 Q N 0.461 120.184 119.800 -0.129 0.000 2.352 10 Q HA 0.283 4.627 4.340 0.007 0.000 0.260 10 Q C -0.439 175.530 176.000 -0.051 0.000 0.976 10 Q CA -0.019 55.739 55.803 -0.074 0.000 0.881 10 Q CB 1.362 30.070 28.738 -0.051 0.000 1.235 10 Q HN 0.426 nan 8.270 nan 0.000 0.419 11 C N 0.121 119.395 119.300 -0.044 0.000 3.288 11 C HA 0.663 5.127 4.460 0.007 0.000 0.318 11 C C -2.808 172.163 174.990 -0.031 0.000 1.356 11 C CA -2.339 56.659 59.018 -0.033 0.000 1.359 11 C CB 0.348 28.067 27.740 -0.034 0.000 1.688 11 C HN 0.599 nan 8.230 nan 0.000 0.467 12 P HA 0.219 nan 4.420 nan 0.000 0.261 12 P C -0.274 177.005 177.300 -0.036 0.000 1.183 12 P CA 0.623 63.708 63.100 -0.025 0.000 0.761 12 P CB 0.304 31.993 31.700 -0.018 0.000 0.785 13 R N 1.447 121.923 120.500 -0.040 0.000 2.490 13 R HA 0.258 4.602 4.340 0.007 0.000 0.278 13 R C 1.402 177.668 176.300 -0.058 0.000 1.069 13 R CA 0.190 56.257 56.100 -0.056 0.000 1.080 13 R CB 0.646 30.912 30.300 -0.055 0.000 1.030 13 R HN 0.552 nan 8.270 nan 0.000 0.491 14 T N -0.803 113.701 114.554 -0.084 0.000 2.987 14 T HA 0.235 4.589 4.350 0.007 0.000 0.248 14 T C 0.639 175.267 174.700 -0.120 0.000 0.997 14 T CA -0.105 61.945 62.100 -0.083 0.000 1.013 14 T CB 0.356 69.172 68.868 -0.086 0.000 1.077 14 T HN 0.251 nan 8.240 nan 0.000 0.483 15 L N 2.770 123.881 121.223 -0.188 0.000 2.334 15 L HA 0.686 5.030 4.340 0.007 0.000 0.273 15 L C 0.072 176.842 176.870 -0.167 0.000 1.013 15 L CA -1.100 53.586 54.840 -0.258 0.000 0.816 15 L CB 2.196 43.933 42.059 -0.537 0.000 1.278 15 L HN 0.264 nan 8.230 nan 0.000 0.431 16 T N -1.232 113.250 114.554 -0.121 0.000 2.950 16 T HA 0.590 4.944 4.350 0.007 0.000 0.288 16 T C 0.072 174.740 174.700 -0.052 0.000 1.035 16 T CA -1.029 61.030 62.100 -0.069 0.000 1.028 16 T CB 1.701 70.545 68.868 -0.039 0.000 1.109 16 T HN 0.462 nan 8.240 nan 0.000 0.514 17 R N -0.013 120.463 120.500 -0.039 0.000 2.738 17 R HA 0.378 4.722 4.340 0.007 0.000 0.275 17 R C 1.581 177.857 176.300 -0.040 0.000 1.121 17 R CA -0.631 55.452 56.100 -0.027 0.000 1.207 17 R CB 0.415 30.692 30.300 -0.039 0.000 1.141 17 R HN 0.846 nan 8.270 nan 0.000 0.571 18 R N -0.735 119.731 120.500 -0.058 0.000 2.362 18 R HA 0.131 4.475 4.340 0.007 0.000 0.227 18 R C -0.028 176.153 176.300 -0.199 0.000 0.905 18 R CA -0.114 55.940 56.100 -0.076 0.000 1.067 18 R CB 0.172 30.469 30.300 -0.005 0.000 1.078 18 R HN 0.326 nan 8.270 nan 0.000 0.516 19 V N -1.119 118.604 119.914 -0.318 0.000 2.628 19 V HA 0.650 4.774 4.120 0.007 0.000 0.306 19 V C -2.523 173.455 176.094 -0.194 0.000 1.045 19 V CA -2.847 59.224 62.300 -0.383 0.000 0.905 19 V CB 1.674 32.990 31.823 -0.845 0.000 0.997 19 V HN -0.023 nan 8.190 nan 0.000 0.436 20 P HA 0.285 nan 4.420 nan 0.000 0.272 20 P C -0.122 177.163 177.300 -0.024 0.000 1.240 20 P CA -0.123 62.946 63.100 -0.053 0.000 0.791 20 P CB 0.752 32.434 31.700 -0.031 0.000 0.978 21 D N -0.252 120.141 120.400 -0.013 0.000 2.378 21 D HA -0.071 4.573 4.640 0.007 0.000 0.227 21 D C 1.503 177.812 176.300 0.015 0.000 1.012 21 D CA 1.086 55.088 54.000 0.004 0.000 0.905 21 D CB -0.264 40.533 40.800 -0.005 0.000 0.895 21 D HN 0.511 nan 8.370 nan 0.000 0.532 22 T N -2.584 111.977 114.554 0.013 0.000 3.088 22 T HA -0.105 4.249 4.350 0.007 0.000 0.259 22 T C 1.011 175.710 174.700 -0.002 0.000 1.122 22 T CA -0.438 61.661 62.100 -0.002 0.000 1.095 22 T CB -0.507 68.354 68.868 -0.012 0.000 0.930 22 T HN 0.040 nan 8.240 nan 0.000 0.508 23 Y N 3.331 123.573 120.300 -0.096 0.000 2.895 23 Y HA 0.233 4.788 4.550 0.007 0.000 0.334 23 Y C -0.299 175.539 175.900 -0.103 0.000 1.261 23 Y CA 0.362 58.391 58.100 -0.119 0.000 1.560 23 Y CB 0.061 38.414 38.460 -0.179 0.000 1.253 23 Y HN 0.059 nan 8.280 nan 0.000 0.582 24 T N 9.237 123.269 114.554 -0.870 0.000 2.841 24 T HA 0.317 4.671 4.350 0.007 0.000 0.285 24 T C -2.693 171.336 174.700 -1.119 0.000 0.991 24 T CA -1.369 60.277 62.100 -0.757 0.000 0.966 24 T CB 1.451 70.091 68.868 -0.380 0.000 0.962 24 T HN 0.452 nan 8.240 nan 0.000 0.438 25 P HA 0.212 nan 4.420 nan 0.000 0.269 25 P C -1.971 175.006 177.300 -0.539 0.000 1.215 25 P CA -1.214 61.428 63.100 -0.762 0.000 0.780 25 P CB 0.528 31.682 31.700 -0.910 0.000 0.898 26 P HA 0.072 nan 4.420 nan 0.000 0.236 26 P C -0.163 177.074 177.300 -0.104 0.000 1.177 26 P CA 0.807 63.778 63.100 -0.214 0.000 0.773 26 P CB -0.024 31.663 31.700 -0.022 0.000 0.878 27 F N -2.029 117.828 119.950 -0.156 0.000 2.668 27 F HA 0.738 5.269 4.527 0.007 0.000 0.309 27 F C -3.211 172.548 175.800 -0.068 0.000 1.117 27 F CA -3.378 54.541 58.000 -0.135 0.000 0.951 27 F CB 0.136 38.997 39.000 -0.232 0.000 1.323 27 F HN -0.407 nan 8.300 nan 0.000 0.451 28 P HA 0.329 nan 4.420 nan 0.000 0.276 28 P C -1.043 175.856 177.300 -0.668 0.000 1.230 28 P CA -0.009 62.851 63.100 -0.401 0.000 0.776 28 P CB 1.358 32.797 31.700 -0.434 0.000 0.888 29 M N 2.041 120.996 119.600 -1.075 0.000 2.618 29 M HA 0.483 4.967 4.480 0.007 0.000 0.281 29 M C -0.816 174.907 176.300 -0.961 0.000 1.267 29 M CA -0.333 54.387 55.300 -0.967 0.000 0.845 29 M CB 2.442 34.455 32.600 -0.979 0.000 1.732 29 M HN 0.446 nan 8.290 nan 0.000 0.461 30 W N 1.125 122.345 121.300 -0.134 0.000 2.962 30 W HA 0.769 5.433 4.660 0.007 0.000 0.341 30 W C -0.729 175.794 176.519 0.007 0.000 1.155 30 W CA -0.815 56.498 57.345 -0.054 0.000 1.165 30 W CB 1.683 31.116 29.460 -0.045 0.000 1.435 30 W HN 0.544 nan 8.180 nan 0.000 0.546 31 V N -0.830 119.243 119.914 0.265 0.000 3.001 31 V HA 0.927 5.051 4.120 0.007 0.000 0.314 31 V C 0.038 176.286 176.094 0.256 0.000 1.099 31 V CA -0.959 61.480 62.300 0.233 0.000 0.989 31 V CB 1.038 32.902 31.823 0.067 0.000 1.040 31 V HN 0.628 nan 8.190 nan 0.000 0.434 32 G N 1.895 110.888 108.800 0.322 0.000 2.442 32 G HA2 0.517 4.481 3.960 0.007 0.000 0.249 32 G HA3 0.517 4.481 3.960 0.007 0.000 0.249 32 G C -0.250 174.718 174.900 0.113 0.000 1.263 32 G CA -0.545 44.669 45.100 0.190 0.000 0.846 32 G HN 0.705 nan 8.290 nan 0.000 0.555 33 R N 0.241 120.783 120.500 0.070 0.000 2.637 33 R HA 0.734 5.079 4.340 0.007 0.000 0.291 33 R C -0.457 175.884 176.300 0.068 0.000 0.963 33 R CA -0.583 55.554 56.100 0.063 0.000 0.901 33 R CB 1.972 32.300 30.300 0.047 0.000 1.160 33 R HN 0.711 nan 8.270 nan 0.000 0.457 34 A N 1.788 124.666 122.820 0.097 0.000 2.549 34 A HA 0.447 4.771 4.320 0.007 0.000 0.297 34 A C -0.856 176.794 177.584 0.110 0.000 1.061 34 A CA -0.881 51.213 52.037 0.095 0.000 0.690 34 A CB 1.420 20.496 19.000 0.126 0.000 1.287 34 A HN 0.718 nan 8.150 nan 0.000 0.402 35 D N 0.093 120.488 120.400 -0.009 0.000 2.425 35 D HA 0.247 4.891 4.640 0.007 0.000 0.274 35 D C 0.518 176.531 176.300 -0.479 0.000 1.242 35 D CA 0.397 54.279 54.000 -0.197 0.000 1.060 35 D CB 0.130 40.847 40.800 -0.138 0.000 1.112 35 D HN 0.458 nan 8.370 nan 0.000 0.561 36 D N -1.773 118.215 120.400 -0.686 0.000 2.378 36 D HA 0.034 4.678 4.640 0.007 0.000 0.227 36 D C 1.590 177.788 176.300 -0.170 0.000 1.012 36 D CA 0.751 54.416 54.000 -0.558 0.000 0.905 36 D CB -0.461 40.107 40.800 -0.387 0.000 0.895 36 D HN 0.398 nan 8.370 nan 0.000 0.532 37 A N 0.046 122.797 122.820 -0.115 0.000 1.968 37 A HA 0.083 4.407 4.320 0.007 0.000 0.217 37 A C 1.192 178.786 177.584 0.017 0.000 1.169 37 A CA 0.150 52.167 52.037 -0.033 0.000 0.638 37 A CB -0.452 18.533 19.000 -0.025 0.000 0.812 37 A HN 0.312 nan 8.150 nan 0.000 0.446 38 L N 0.841 122.085 121.223 0.035 0.000 2.356 38 L HA 0.231 4.575 4.340 0.007 0.000 0.282 38 L C 0.885 177.842 176.870 0.144 0.000 1.132 38 L CA 0.248 55.152 54.840 0.106 0.000 0.923 38 L CB 0.373 42.517 42.059 0.141 0.000 1.278 38 L HN 0.391 nan 8.230 nan 0.000 0.436 39 Q N 2.131 122.010 119.800 0.133 0.000 2.304 39 Q HA 0.159 4.503 4.340 0.007 0.000 0.204 39 Q C 0.056 176.161 176.000 0.176 0.000 0.936 39 Q CA 0.548 56.435 55.803 0.140 0.000 0.878 39 Q CB 0.560 29.357 28.738 0.099 0.000 0.983 39 Q HN 0.675 nan 8.270 nan 0.000 0.516 40 Q N 0.681 120.589 119.800 0.181 0.000 2.281 40 Q HA 0.358 4.702 4.340 0.007 0.000 0.263 40 Q C -1.491 174.627 176.000 0.197 0.000 0.989 40 Q CA -0.543 55.383 55.803 0.205 0.000 0.852 40 Q CB 2.143 30.974 28.738 0.153 0.000 1.337 40 Q HN 0.107 nan 8.270 nan 0.000 0.418 41 V N 0.437 120.490 119.914 0.232 0.000 2.973 41 V HA 0.841 4.965 4.120 0.007 0.000 0.314 41 V C -0.549 175.640 176.094 0.159 0.000 1.066 41 V CA -0.504 61.907 62.300 0.185 0.000 1.021 41 V CB 1.799 33.698 31.823 0.127 0.000 1.076 41 V HN 0.487 nan 8.190 nan 0.000 0.462 42 V N 3.490 123.509 119.914 0.175 0.000 2.487 42 V HA 0.517 4.641 4.120 0.007 0.000 0.298 42 V C -0.174 176.016 176.094 0.160 0.000 1.028 42 V CA -0.367 62.000 62.300 0.112 0.000 0.860 42 V CB 1.516 33.321 31.823 -0.030 0.000 0.991 42 V HN 0.943 nan 8.190 nan 0.000 0.427 43 M N 4.117 123.744 119.600 0.045 0.000 2.101 43 M HA 0.604 5.088 4.480 0.007 0.000 0.340 43 M C 0.368 176.631 176.300 -0.062 0.000 1.057 43 M CA -0.098 55.131 55.300 -0.119 0.000 0.984 43 M CB 1.700 34.307 32.600 0.012 0.000 1.560 43 M HN 0.743 nan 8.290 nan 0.000 0.435 44 G N 3.141 111.881 108.800 -0.101 0.000 2.588 44 G HA2 0.554 4.518 3.960 0.007 0.000 0.312 44 G HA3 0.554 4.518 3.960 0.007 0.000 0.312 44 G C -1.575 173.298 174.900 -0.045 0.000 1.257 44 G CA -0.268 44.845 45.100 0.022 0.000 0.994 44 G HN 0.572 nan 8.290 nan 0.000 0.498 45 Y N 2.408 122.777 120.300 0.115 0.000 2.404 45 Y HA 0.419 4.973 4.550 0.006 0.000 0.344 45 Y C -0.134 175.872 175.900 0.176 0.000 0.970 45 Y CA -0.813 57.404 58.100 0.195 0.000 1.180 45 Y CB 1.595 40.239 38.460 0.307 0.000 1.138 45 Y HN 0.210 nan 8.280 nan 0.000 0.510 46 L N 3.773 125.112 121.223 0.193 0.000 2.298 46 L HA 0.668 5.012 4.340 0.007 0.000 0.284 46 L C 0.480 177.266 176.870 -0.140 0.000 1.013 46 L CA -0.514 54.347 54.840 0.036 0.000 0.824 46 L CB 1.353 43.455 42.059 0.071 0.000 1.221 46 L HN 0.707 nan 8.230 nan 0.000 0.418 47 G N 2.357 110.793 108.800 -0.606 0.000 2.473 47 G HA2 0.716 4.680 3.960 0.007 0.000 0.321 47 G HA3 0.716 4.680 3.960 0.007 0.000 0.321 47 G C -1.528 173.054 174.900 -0.529 0.000 1.200 47 G CA -0.515 43.958 45.100 -1.045 0.000 0.963 47 G HN 0.255 nan 8.290 nan 0.000 0.483 48 V N 0.634 120.430 119.914 -0.197 0.000 2.577 48 V HA 0.497 4.621 4.120 0.007 0.000 0.303 48 V C -0.313 175.856 176.094 0.124 0.000 1.042 48 V CA -0.697 61.600 62.300 -0.005 0.000 0.872 48 V CB 1.444 33.342 31.823 0.124 0.000 0.998 48 V HN 0.852 nan 8.190 nan 0.000 0.423 49 Q N 4.402 124.273 119.800 0.117 0.000 2.342 49 Q HA 0.826 5.170 4.340 0.007 0.000 0.267 49 Q C -1.658 174.546 176.000 0.341 0.000 1.038 49 Q CA -0.593 55.356 55.803 0.244 0.000 0.832 49 Q CB 2.356 31.242 28.738 0.247 0.000 1.323 49 Q HN 0.755 nan 8.270 nan 0.000 0.448 50 F N 0.416 120.472 119.950 0.177 0.000 2.693 50 F HA 0.526 5.057 4.527 0.007 0.000 0.309 50 F C -0.562 175.296 175.800 0.097 0.000 1.129 50 F CA -0.977 57.109 58.000 0.144 0.000 0.948 50 F CB 1.316 40.344 39.000 0.047 0.000 1.315 50 F HN 0.584 nan 8.300 nan 0.000 0.447 51 R N -0.264 120.226 120.500 -0.017 0.000 2.276 51 R HA 0.267 4.611 4.340 0.007 0.000 0.195 51 R C -0.814 175.420 176.300 -0.110 0.000 0.908 51 R CA 0.127 56.008 56.100 -0.365 0.000 1.083 51 R CB 0.227 30.036 30.300 -0.819 0.000 1.182 51 R HN 0.731 nan 8.270 nan 0.000 0.608 52 D N 1.481 121.924 120.400 0.073 0.000 2.256 52 D HA 0.034 4.678 4.640 0.007 0.000 0.250 52 D C 0.341 176.755 176.300 0.189 0.000 1.093 52 D CA -0.141 53.910 54.000 0.085 0.000 0.882 52 D CB 1.676 42.507 40.800 0.053 0.000 1.185 52 D HN 0.114 nan 8.370 nan 0.000 0.437 53 E N 1.195 121.470 120.200 0.126 0.000 2.160 53 E HA -0.189 4.165 4.350 0.007 0.000 0.195 53 E C 1.011 177.652 176.600 0.068 0.000 0.991 53 E CA 1.027 57.508 56.400 0.135 0.000 0.810 53 E CB 0.103 29.852 29.700 0.081 0.000 0.742 53 E HN 0.601 nan 8.360 nan 0.000 0.466 54 D N -0.550 119.874 120.400 0.041 0.000 2.351 54 D HA -0.173 4.471 4.640 0.007 0.000 0.216 54 D C 1.537 177.820 176.300 -0.029 0.000 0.968 54 D CA 0.756 54.759 54.000 0.004 0.000 0.899 54 D CB -0.184 40.621 40.800 0.008 0.000 0.907 54 D HN 0.153 nan 8.370 nan 0.000 0.514 55 Q N -0.585 119.198 119.800 -0.029 0.000 2.408 55 Q HA 0.100 4.444 4.340 0.007 0.000 0.205 55 Q C 1.937 177.659 176.000 -0.464 0.000 0.919 55 Q CA -0.187 55.531 55.803 -0.142 0.000 0.932 55 Q CB 0.144 28.878 28.738 -0.007 0.000 1.058 55 Q HN 0.292 nan 8.270 nan 0.000 0.517 56 R N 1.172 121.405 120.500 -0.444 0.000 2.083 56 R HA -0.142 4.202 4.340 0.007 0.000 0.237 56 R C -0.845 175.235 176.300 -0.366 0.000 1.137 56 R CA 1.595 57.347 56.100 -0.580 0.000 0.951 56 R CB -0.710 29.494 30.300 -0.161 0.000 0.851 56 R HN 0.151 nan 8.270 nan 0.000 0.434 57 P HA -0.091 nan 4.420 nan 0.000 0.215 57 P C 0.871 178.096 177.300 -0.125 0.000 1.157 57 P CA 1.973 64.995 63.100 -0.131 0.000 0.868 57 P CB -0.117 31.534 31.700 -0.081 0.000 0.788 58 A N -0.061 122.680 122.820 -0.132 0.000 1.933 58 A HA -0.121 4.203 4.320 0.007 0.000 0.218 58 A C 2.328 179.865 177.584 -0.078 0.000 1.175 58 A CA 2.163 54.156 52.037 -0.074 0.000 0.628 58 A CB -1.608 17.361 19.000 -0.052 0.000 0.814 58 A HN 0.200 nan 8.150 nan 0.000 0.444 59 A N -0.346 122.327 122.820 -0.244 0.000 1.898 59 A HA 0.000 4.324 4.320 0.007 0.000 0.216 59 A C 2.167 179.698 177.584 -0.088 0.000 1.181 59 A CA 1.407 53.309 52.037 -0.225 0.000 0.620 59 A CB -0.571 18.030 19.000 -0.666 0.000 0.819 59 A HN 0.460 nan 8.150 nan 0.000 0.442 60 L N -1.091 120.054 121.223 -0.130 0.000 2.083 60 L HA -0.224 4.120 4.340 0.007 0.000 0.209 60 L C 2.868 179.725 176.870 -0.022 0.000 1.083 60 L CA 1.652 56.459 54.840 -0.055 0.000 0.752 60 L CB -0.384 41.632 42.059 -0.072 0.000 0.899 60 L HN 0.439 nan 8.230 nan 0.000 0.433 61 Q N 0.113 119.905 119.800 -0.014 0.000 2.084 61 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 61 Q C 2.189 178.226 176.000 0.061 0.000 0.978 61 Q CA 1.995 57.809 55.803 0.017 0.000 0.844 61 Q CB -0.266 28.488 28.738 0.027 0.000 0.898 61 Q HN 0.439 nan 8.270 nan 0.000 0.426 62 A N 0.425 123.324 122.820 0.132 0.000 1.883 62 A HA -0.236 4.088 4.320 0.007 0.000 0.217 62 A C 2.181 179.820 177.584 0.092 0.000 1.186 62 A CA 1.889 54.082 52.037 0.260 0.000 0.624 62 A CB -0.805 18.483 19.000 0.480 0.000 0.822 62 A HN 0.595 nan 8.150 nan 0.000 0.444 63 M N -0.892 118.737 119.600 0.048 0.000 2.108 63 M HA -0.219 4.265 4.480 0.007 0.000 0.261 63 M C 2.314 178.538 176.300 -0.128 0.000 1.066 63 M CA 1.835 57.110 55.300 -0.042 0.000 1.107 63 M CB -0.204 32.394 32.600 -0.004 0.000 1.356 63 M HN 0.405 nan 8.290 nan 0.000 0.406 64 R N 0.100 120.549 120.500 -0.085 0.000 2.075 64 R HA -0.140 4.204 4.340 0.007 0.000 0.232 64 R C 1.667 177.879 176.300 -0.147 0.000 1.126 64 R CA 1.678 57.716 56.100 -0.103 0.000 0.963 64 R CB -0.446 29.821 30.300 -0.055 0.000 0.858 64 R HN 0.474 nan 8.270 nan 0.000 0.435 65 D N 0.691 121.006 120.400 -0.141 0.000 2.117 65 D HA -0.141 4.503 4.640 0.007 0.000 0.197 65 D C 1.896 177.964 176.300 -0.386 0.000 0.987 65 D CA 1.094 54.964 54.000 -0.216 0.000 0.829 65 D CB -0.168 40.530 40.800 -0.169 0.000 0.961 65 D HN 0.228 nan 8.370 nan 0.000 0.460 66 I N 0.408 120.701 120.570 -0.461 0.000 2.179 66 I HA -0.222 3.952 4.170 0.007 0.000 0.242 66 I C 2.399 178.121 176.117 -0.657 0.000 1.088 66 I CA 0.639 61.607 61.300 -0.554 0.000 1.357 66 I CB -0.130 37.569 38.000 -0.501 0.000 1.051 66 I HN -0.114 nan 8.210 nan 0.000 0.409 67 V N 1.000 120.546 119.914 -0.614 0.000 2.407 67 V HA -0.273 3.852 4.120 0.007 0.000 0.248 67 V C 2.687 178.592 176.094 -0.315 0.000 1.055 67 V CA 1.867 63.770 62.300 -0.661 0.000 1.049 67 V CB -0.980 30.587 31.823 -0.427 0.000 0.662 67 V HN 0.493 nan 8.190 nan 0.000 0.455 68 A N 0.617 123.321 122.820 -0.193 0.000 1.933 68 A HA -0.098 4.226 4.320 0.007 0.000 0.218 68 A C 2.389 179.980 177.584 0.012 0.000 1.175 68 A CA 1.837 53.831 52.037 -0.071 0.000 0.628 68 A CB -1.085 17.873 19.000 -0.070 0.000 0.814 68 A HN 0.538 nan 8.150 nan 0.000 0.444 69 G N -1.681 107.128 108.800 0.016 0.000 2.471 69 G HA2 -0.102 3.862 3.960 0.007 0.000 0.219 69 G HA3 -0.102 3.862 3.960 0.007 0.000 0.219 69 G C 1.128 176.372 174.900 0.573 0.000 1.125 69 G CA 0.751 45.994 45.100 0.239 0.000 0.775 69 G HN 0.387 nan 8.290 nan 0.000 0.548 70 F N 1.069 121.061 119.950 0.070 0.000 2.451 70 F HA 0.100 4.631 4.527 0.007 0.000 0.299 70 F C 1.962 177.742 175.800 -0.033 0.000 1.101 70 F CA 0.187 58.132 58.000 -0.092 0.000 1.436 70 F CB -0.262 38.511 39.000 -0.378 0.000 1.074 70 F HN 0.169 nan 8.300 nan 0.000 0.553 71 D N -0.412 120.110 120.400 0.204 0.000 2.249 71 D HA 0.006 4.650 4.640 0.007 0.000 0.205 71 D C 0.867 177.248 176.300 0.135 0.000 0.962 71 D CA 0.280 54.358 54.000 0.129 0.000 0.860 71 D CB 0.163 41.018 40.800 0.093 0.000 0.955 71 D HN 0.030 nan 8.370 nan 0.000 0.505 72 L N 1.375 122.717 121.223 0.198 0.000 2.492 72 L HA 0.105 4.449 4.340 0.007 0.000 0.280 72 L C -1.858 175.138 176.870 0.210 0.000 1.240 72 L CA -1.532 53.425 54.840 0.196 0.000 0.831 72 L CB -0.370 41.826 42.059 0.229 0.000 1.100 72 L HN -0.132 nan 8.230 nan 0.000 0.505 73 P HA -0.059 nan 4.420 nan 0.000 0.263 73 P C -0.384 177.063 177.300 0.244 0.000 1.175 73 P CA 0.448 63.640 63.100 0.154 0.000 0.761 73 P CB 0.241 32.008 31.700 0.112 0.000 0.794 74 D N -0.342 120.182 120.400 0.207 0.000 3.079 74 D HA -0.127 4.517 4.640 0.007 0.000 0.214 74 D C 0.855 177.355 176.300 0.335 0.000 1.145 74 D CA 1.521 55.685 54.000 0.273 0.000 0.958 74 D CB -1.610 39.368 40.800 0.296 0.000 1.117 74 D HN 0.600 nan 8.370 nan 0.000 0.416 75 G N 0.982 109.877 108.800 0.157 0.000 2.699 75 G HA2 0.348 4.312 3.960 0.007 0.000 0.246 75 G HA3 0.348 4.312 3.960 0.007 0.000 0.246 75 G C -2.076 172.450 174.900 -0.623 0.000 1.219 75 G CA -0.582 44.367 45.100 -0.252 0.000 0.866 75 G HN 0.034 nan 8.290 nan 0.000 0.572 76 P HA 0.192 nan 4.420 nan 0.000 0.272 76 P C 0.549 177.352 177.300 -0.827 0.000 1.223 76 P CA 0.229 62.158 63.100 -1.952 0.000 0.784 76 P CB 1.389 31.567 31.700 -2.536 0.000 0.923 77 A N 1.603 124.085 122.820 -0.563 0.000 2.015 77 A HA -0.098 4.226 4.320 0.007 0.000 0.219 77 A C 0.898 178.407 177.584 -0.125 0.000 1.163 77 A CA 1.613 53.505 52.037 -0.242 0.000 0.646 77 A CB -0.936 17.977 19.000 -0.145 0.000 0.806 77 A HN 0.761 nan 8.150 nan 0.000 0.448 78 H N -1.054 117.849 119.070 -0.279 0.000 3.012 78 H HA 0.591 5.150 4.556 0.007 0.000 0.367 78 H C -0.892 174.387 175.328 -0.082 0.000 1.211 78 H CA -0.712 55.228 56.048 -0.181 0.000 1.139 78 H CB 1.127 30.794 29.762 -0.158 0.000 1.838 78 H HN 0.427 nan 8.280 nan 0.000 0.550 79 H N 1.300 119.942 119.070 -0.713 0.000 3.037 79 H HA 0.511 5.071 4.556 0.007 0.000 0.355 79 H C -1.791 173.270 175.328 -0.446 0.000 1.263 79 H CA -0.885 54.907 56.048 -0.428 0.000 1.129 79 H CB 2.278 32.016 29.762 -0.039 0.000 1.861 79 H HN 0.713 nan 8.280 nan 0.000 0.546 80 D N 1.314 121.716 120.400 0.003 0.000 2.583 80 D HA 0.517 5.161 4.640 0.007 0.000 0.248 80 D C -1.174 175.254 176.300 0.213 0.000 1.209 80 D CA -0.868 53.187 54.000 0.093 0.000 0.848 80 D CB 2.073 42.935 40.800 0.104 0.000 1.431 80 D HN 0.521 nan 8.370 nan 0.000 0.436 81 L N 0.174 121.515 121.223 0.197 0.000 2.346 81 L HA 0.807 5.151 4.340 0.007 0.000 0.276 81 L C -0.131 176.861 176.870 0.205 0.000 1.006 81 L CA -0.736 54.210 54.840 0.177 0.000 0.817 81 L CB 1.965 44.098 42.059 0.123 0.000 1.272 81 L HN 0.759 nan 8.230 nan 0.000 0.421 82 T N -2.648 112.035 114.554 0.215 0.000 2.896 82 T HA 0.472 4.826 4.350 0.007 0.000 0.297 82 T C -1.159 173.723 174.700 0.303 0.000 1.108 82 T CA -0.735 61.495 62.100 0.217 0.000 1.004 82 T CB 2.159 71.076 68.868 0.082 0.000 1.159 82 T HN 0.682 nan 8.240 nan 0.000 0.499 83 H N 1.483 120.697 119.070 0.240 0.000 2.637 83 H HA 0.530 5.090 4.556 0.007 0.000 0.363 83 H C -1.232 174.277 175.328 0.301 0.000 1.131 83 H CA -0.479 55.738 56.048 0.282 0.000 1.183 83 H CB 1.873 31.847 29.762 0.352 0.000 1.637 83 H HN 1.037 nan 8.280 nan 0.000 0.531 84 H N 3.755 122.516 119.070 -0.516 0.000 3.064 84 H HA 0.312 4.872 4.556 0.007 0.000 0.352 84 H C -1.485 173.587 175.328 -0.427 0.000 1.260 84 H CA -0.884 54.941 56.048 -0.372 0.000 1.160 84 H CB 1.141 30.831 29.762 -0.120 0.000 1.879 84 H HN 0.475 nan 8.280 nan 0.000 0.544 85 I N 2.860 123.302 120.570 -0.215 0.000 2.336 85 I HA 0.126 4.300 4.170 0.007 0.000 0.292 85 I C 0.008 176.129 176.117 0.006 0.000 0.991 85 I CA -0.691 60.513 61.300 -0.159 0.000 1.227 85 I CB 1.317 39.296 38.000 -0.036 0.000 1.366 85 I HN 0.583 nan 8.210 nan 0.000 0.466 86 D N 4.327 124.727 120.400 0.000 0.000 2.433 86 D HA -0.002 4.642 4.640 0.007 0.000 0.255 86 D C 0.788 177.131 176.300 0.072 0.000 1.226 86 D CA -0.572 53.499 54.000 0.118 0.000 1.015 86 D CB 0.327 41.224 40.800 0.163 0.000 1.091 86 D HN 0.565 nan 8.370 nan 0.000 0.527 87 N N -0.751 117.983 118.700 0.057 0.000 2.571 87 N HA -0.146 4.598 4.740 0.007 0.000 0.189 87 N C 0.560 176.060 175.510 -0.017 0.000 1.154 87 N CA 0.657 53.717 53.050 0.016 0.000 0.907 87 N CB -0.139 38.348 38.487 0.000 0.000 0.977 87 N HN 0.314 nan 8.380 nan 0.000 0.449 88 Q N -0.704 119.075 119.800 -0.035 0.000 2.282 88 Q HA 0.255 4.599 4.340 0.007 0.000 0.206 88 Q C 0.845 176.856 176.000 0.018 0.000 0.878 88 Q CA 0.523 56.285 55.803 -0.068 0.000 0.944 88 Q CB 0.216 28.739 28.738 -0.359 0.000 1.100 88 Q HN 0.568 nan 8.270 nan 0.000 0.509 89 G N 0.496 109.299 108.800 0.006 0.000 2.157 89 G HA2 -0.292 3.672 3.960 0.007 0.000 0.248 89 G HA3 -0.292 3.672 3.960 0.007 0.000 0.248 89 G C -0.350 174.454 174.900 -0.161 0.000 0.979 89 G CA -0.133 44.922 45.100 -0.074 0.000 0.650 89 G HN 0.272 nan 8.290 nan 0.000 0.529 90 Y N 1.407 121.614 120.300 -0.156 0.000 2.319 90 Y HA 0.496 5.050 4.550 0.007 0.000 0.328 90 Y C 1.079 176.803 175.900 -0.293 0.000 1.133 90 Y CA -0.392 57.601 58.100 -0.178 0.000 1.265 90 Y CB 0.712 39.159 38.460 -0.021 0.000 1.218 90 Y HN 0.242 nan 8.280 nan 0.000 0.508 91 E N 2.948 122.908 120.200 -0.401 0.000 2.301 91 E HA 0.243 4.597 4.350 0.007 0.000 0.275 91 E C -0.816 175.531 176.600 -0.422 0.000 1.030 91 E CA -0.592 55.478 56.400 -0.551 0.000 0.852 91 E CB 0.670 29.925 29.700 -0.743 0.000 1.060 91 E HN 0.577 nan 8.360 nan 0.000 0.401 92 N N 2.947 121.407 118.700 -0.401 0.000 2.410 92 N HA 0.266 5.010 4.740 0.007 0.000 0.287 92 N C -1.131 174.409 175.510 0.050 0.000 1.044 92 N CA -0.410 52.569 53.050 -0.120 0.000 0.881 92 N CB 1.598 39.967 38.487 -0.196 0.000 1.405 92 N HN 0.224 nan 8.380 nan 0.000 0.490 93 L N 3.534 124.883 121.223 0.211 0.000 2.264 93 L HA 0.579 4.923 4.340 0.007 0.000 0.289 93 L C -0.185 176.791 176.870 0.178 0.000 1.044 93 L CA -0.438 54.542 54.840 0.234 0.000 0.807 93 L CB 0.815 43.015 42.059 0.234 0.000 1.192 93 L HN 0.358 nan 8.230 nan 0.000 0.425 94 I N 3.978 124.684 120.570 0.227 0.000 2.447 94 I HA 0.326 4.500 4.170 0.007 0.000 0.287 94 I C -0.498 175.734 176.117 0.191 0.000 1.023 94 I CA -0.797 60.641 61.300 0.229 0.000 1.083 94 I CB 2.182 40.435 38.000 0.422 0.000 1.245 94 I HN 0.186 nan 8.210 nan 0.000 0.434 95 V N 6.726 126.695 119.914 0.092 0.000 2.383 95 V HA 0.305 4.429 4.120 0.007 0.000 0.275 95 V C 0.026 176.166 176.094 0.076 0.000 1.036 95 V CA -0.738 61.585 62.300 0.038 0.000 0.889 95 V CB 1.789 33.489 31.823 -0.206 0.000 0.985 95 V HN 0.501 nan 8.190 nan 0.000 0.459 96 V N 5.170 125.111 119.914 0.046 0.000 2.394 96 V HA 0.868 4.992 4.120 0.007 0.000 0.282 96 V C 0.563 176.529 176.094 -0.213 0.000 1.031 96 V CA 0.198 62.345 62.300 -0.255 0.000 0.881 96 V CB 1.246 32.752 31.823 -0.528 0.000 0.982 96 V HN 0.986 nan 8.190 nan 0.000 0.451 97 G N 5.309 113.881 108.800 -0.380 0.000 2.416 97 G HA2 0.620 4.584 3.960 0.007 0.000 0.329 97 G HA3 0.620 4.584 3.960 0.007 0.000 0.329 97 G C -1.802 172.602 174.900 -0.828 0.000 1.173 97 G CA -0.454 44.214 45.100 -0.719 0.000 0.929 97 G HN 0.667 nan 8.290 nan 0.000 0.475 98 Y N 0.513 120.446 120.300 -0.613 0.000 2.328 98 Y HA 0.433 4.987 4.550 0.006 0.000 0.336 98 Y C -0.102 175.527 175.900 -0.451 0.000 0.960 98 Y CA -0.903 57.015 58.100 -0.303 0.000 1.134 98 Y CB 1.607 39.973 38.460 -0.157 0.000 1.166 98 Y HN 0.426 nan 8.280 nan 0.000 0.464 99 W N 3.399 124.646 121.300 -0.088 0.000 2.570 99 W HA 0.330 4.994 4.660 0.007 0.000 0.337 99 W C 0.448 176.958 176.519 -0.015 0.000 1.067 99 W CA -0.907 56.381 57.345 -0.096 0.000 1.229 99 W CB 1.900 31.272 29.460 -0.148 0.000 1.355 99 W HN 0.570 nan 8.180 nan 0.000 0.555 100 K N 0.829 121.344 120.400 0.192 0.000 2.444 100 K HA -0.019 4.305 4.320 0.007 0.000 0.193 100 K C 0.097 176.783 176.600 0.144 0.000 1.024 100 K CA 0.615 56.984 56.287 0.137 0.000 1.077 100 K CB 0.260 32.807 32.500 0.078 0.000 0.833 100 K HN 0.427 nan 8.250 nan 0.000 0.517 101 D N -1.905 118.594 120.400 0.165 0.000 2.622 101 D HA 0.014 4.658 4.640 0.007 0.000 0.255 101 D C 0.669 177.020 176.300 0.085 0.000 1.246 101 D CA -0.591 53.479 54.000 0.118 0.000 0.795 101 D CB 1.339 42.194 40.800 0.091 0.000 1.369 101 D HN -0.293 nan 8.370 nan 0.000 0.425 102 V N 1.012 120.954 119.914 0.047 0.000 2.453 102 V HA -0.194 3.930 4.120 0.007 0.000 0.247 102 V C 2.639 178.725 176.094 -0.014 0.000 1.048 102 V CA 2.398 64.696 62.300 -0.004 0.000 1.049 102 V CB -0.856 30.966 31.823 -0.001 0.000 0.672 102 V HN 0.769 nan 8.190 nan 0.000 0.457 103 S N 1.413 117.119 115.700 0.010 0.000 2.382 103 S HA -0.215 4.259 4.470 0.007 0.000 0.228 103 S C 2.178 176.815 174.600 0.063 0.000 1.027 103 S CA 1.604 59.818 58.200 0.024 0.000 0.991 103 S CB -0.779 62.430 63.200 0.015 0.000 0.823 103 S HN 0.724 nan 8.310 nan 0.000 0.469 104 S N 1.725 117.463 115.700 0.062 0.000 2.356 104 S HA -0.196 4.278 4.470 0.007 0.000 0.223 104 S C 2.103 176.707 174.600 0.006 0.000 1.032 104 S CA 1.134 59.395 58.200 0.102 0.000 1.005 104 S CB -0.850 62.465 63.200 0.191 0.000 0.867 104 S HN 0.479 nan 8.310 nan 0.000 0.449 105 Q N 0.934 120.556 119.800 -0.297 0.000 2.124 105 Q HA -0.221 4.123 4.340 0.007 0.000 0.202 105 Q C 2.066 177.899 176.000 -0.278 0.000 0.977 105 Q CA 2.104 57.413 55.803 -0.824 0.000 0.850 105 Q CB -0.529 27.434 28.738 -1.293 0.000 0.901 105 Q HN 0.885 nan 8.270 nan 0.000 0.429 106 H N 0.188 119.137 119.070 -0.202 0.000 2.321 106 H HA 0.003 4.564 4.556 0.007 0.000 0.300 106 H C 2.106 177.406 175.328 -0.046 0.000 1.087 106 H CA 1.983 57.965 56.048 -0.110 0.000 1.319 106 H CB 0.218 29.930 29.762 -0.083 0.000 1.379 106 H HN 0.124 nan 8.280 nan 0.000 0.501 107 R N -1.017 119.545 120.500 0.104 0.000 2.096 107 R HA -0.174 4.170 4.340 0.007 0.000 0.235 107 R C 2.071 178.400 176.300 0.048 0.000 1.127 107 R CA 1.378 57.523 56.100 0.075 0.000 0.968 107 R CB -0.491 29.877 30.300 0.113 0.000 0.861 107 R HN 0.476 nan 8.270 nan 0.000 0.440 108 W N 1.356 122.600 121.300 -0.094 0.000 2.378 108 W HA -0.150 4.514 4.660 0.006 0.000 0.313 108 W C 2.093 178.541 176.519 -0.117 0.000 1.197 108 W CA 1.745 59.051 57.345 -0.064 0.000 1.304 108 W CB -0.291 29.163 29.460 -0.011 0.000 1.148 108 W HN -0.115 nan 8.180 nan 0.000 0.494 109 S N -0.422 115.196 115.700 -0.136 0.000 2.399 109 S HA -0.203 4.271 4.470 0.007 0.000 0.231 109 S C 1.663 176.030 174.600 -0.388 0.000 1.022 109 S CA 1.926 59.898 58.200 -0.379 0.000 0.983 109 S CB -1.008 62.060 63.200 -0.220 0.000 0.803 109 S HN 0.512 nan 8.310 nan 0.000 0.480 110 T N 0.454 114.806 114.554 -0.338 0.000 3.065 110 T HA 0.123 4.477 4.350 0.007 0.000 0.252 110 T C 0.893 175.479 174.700 -0.190 0.000 1.099 110 T CA 0.202 62.142 62.100 -0.268 0.000 1.063 110 T CB -0.355 68.336 68.868 -0.295 0.000 0.948 110 T HN 0.367 nan 8.240 nan 0.000 0.506 111 S N 1.337 116.907 115.700 -0.216 0.000 2.562 111 S HA 0.132 4.606 4.470 0.007 0.000 0.281 111 S C 1.283 175.783 174.600 -0.166 0.000 1.333 111 S CA -0.280 57.820 58.200 -0.166 0.000 1.052 111 S CB 0.836 63.933 63.200 -0.171 0.000 0.884 111 S HN 0.241 nan 8.310 nan 0.000 0.506 112 T N 4.172 118.667 114.554 -0.099 0.000 2.653 112 T HA -0.068 4.286 4.350 0.007 0.000 0.268 112 T C -0.875 173.785 174.700 -0.068 0.000 1.035 112 T CA 2.023 64.082 62.100 -0.069 0.000 1.154 112 T CB -1.590 67.254 68.868 -0.040 0.000 0.862 112 T HN 0.627 nan 8.240 nan 0.000 0.441 113 P HA -0.007 nan 4.420 nan 0.000 0.216 113 P C 1.384 178.636 177.300 -0.081 0.000 1.150 113 P CA 0.799 63.865 63.100 -0.057 0.000 0.837 113 P CB -0.145 31.516 31.700 -0.064 0.000 0.786 114 I N -0.460 119.966 120.570 -0.241 0.000 2.235 114 I HA -0.092 4.082 4.170 0.007 0.000 0.241 114 I C 2.279 178.319 176.117 -0.128 0.000 1.085 114 I CA 1.391 62.475 61.300 -0.361 0.000 1.378 114 I CB -2.018 35.391 38.000 -0.985 0.000 1.076 114 I HN -0.105 nan 8.210 nan 0.000 0.415 115 A N 1.273 124.009 122.820 -0.140 0.000 1.898 115 A HA -0.173 4.151 4.320 0.007 0.000 0.216 115 A C 2.529 180.142 177.584 0.047 0.000 1.181 115 A CA 2.217 54.234 52.037 -0.033 0.000 0.620 115 A CB -0.847 18.106 19.000 -0.080 0.000 0.819 115 A HN 0.552 nan 8.150 nan 0.000 0.442 116 S N -2.099 113.616 115.700 0.024 0.000 2.402 116 S HA -0.215 4.259 4.470 0.007 0.000 0.229 116 S C 1.740 176.365 174.600 0.040 0.000 1.021 116 S CA 1.224 59.434 58.200 0.018 0.000 0.974 116 S CB -0.743 62.460 63.200 0.005 0.000 0.800 116 S HN 0.725 nan 8.310 nan 0.000 0.484 117 W N 1.499 122.756 121.300 -0.070 0.000 2.378 117 W HA 0.029 4.693 4.660 0.006 0.000 0.313 117 W C 2.369 178.846 176.519 -0.069 0.000 1.197 117 W CA 1.300 58.599 57.345 -0.078 0.000 1.304 117 W CB -0.469 28.950 29.460 -0.068 0.000 1.148 117 W HN 0.391 nan 8.180 nan 0.000 0.494 118 W N 1.099 122.466 121.300 0.111 0.000 2.402 118 W HA -0.130 4.534 4.660 0.007 0.000 0.286 118 W C 1.204 177.631 176.519 -0.153 0.000 1.221 118 W CA 1.612 58.944 57.345 -0.021 0.000 1.257 118 W CB -0.204 29.293 29.460 0.062 0.000 1.120 118 W HN -0.015 nan 8.180 nan 0.000 0.551 119 E N 0.434 120.572 120.200 -0.104 0.000 2.489 119 E HA -0.049 4.305 4.350 0.007 0.000 0.193 119 E C 0.847 177.300 176.600 -0.246 0.000 1.057 119 E CA -0.125 56.162 56.400 -0.188 0.000 0.866 119 E CB 0.288 29.953 29.700 -0.058 0.000 0.916 119 E HN -0.129 nan 8.360 nan 0.000 0.500 120 S N 0.740 116.253 115.700 -0.312 0.000 2.568 120 S HA -0.049 4.425 4.470 0.007 0.000 0.282 120 S C 0.874 175.288 174.600 -0.310 0.000 1.338 120 S CA -0.272 57.743 58.200 -0.308 0.000 1.045 120 S CB 0.734 63.694 63.200 -0.401 0.000 0.873 120 S HN 0.092 nan 8.310 nan 0.000 0.516 121 E N 2.498 122.567 120.200 -0.218 0.000 2.265 121 E HA -0.103 4.251 4.350 0.007 0.000 0.196 121 E C 1.106 177.591 176.600 -0.191 0.000 0.996 121 E CA 1.210 57.503 56.400 -0.178 0.000 0.832 121 E CB -0.092 29.535 29.700 -0.122 0.000 0.756 121 E HN 0.595 nan 8.360 nan 0.000 0.491 122 D N 0.434 120.691 120.400 -0.239 0.000 2.218 122 D HA -0.113 4.531 4.640 0.007 0.000 0.204 122 D C 1.662 177.804 176.300 -0.263 0.000 0.976 122 D CA 0.629 54.489 54.000 -0.234 0.000 0.853 122 D CB -0.028 40.608 40.800 -0.272 0.000 0.939 122 D HN 0.051 nan 8.370 nan 0.000 0.481 123 R N 0.138 120.387 120.500 -0.418 0.000 2.120 123 R HA -0.004 4.340 4.340 0.007 0.000 0.234 123 R C 2.318 178.579 176.300 -0.064 0.000 1.123 123 R CA 0.456 56.308 56.100 -0.413 0.000 0.975 123 R CB -0.697 29.169 30.300 -0.724 0.000 0.866 123 R HN 0.328 nan 8.270 nan 0.000 0.446 124 L N 0.556 121.712 121.223 -0.112 0.000 2.270 124 L HA -0.008 4.336 4.340 0.007 0.000 0.210 124 L C 2.240 179.101 176.870 -0.016 0.000 1.104 124 L CA 1.069 55.881 54.840 -0.047 0.000 0.804 124 L CB -0.234 41.779 42.059 -0.075 0.000 0.937 124 L HN 0.172 nan 8.230 nan 0.000 0.450 125 S N -2.275 113.406 115.700 -0.032 0.000 2.486 125 S HA -0.045 4.429 4.470 0.007 0.000 0.220 125 S C 1.449 176.054 174.600 0.009 0.000 1.011 125 S CA 0.091 58.280 58.200 -0.018 0.000 0.921 125 S CB -0.105 63.072 63.200 -0.039 0.000 0.785 125 S HN 0.220 nan 8.310 nan 0.000 0.517 126 D N 2.272 122.696 120.400 0.039 0.000 2.158 126 D HA 0.031 4.675 4.640 0.007 0.000 0.197 126 D C 1.809 178.145 176.300 0.060 0.000 0.995 126 D CA 1.848 55.897 54.000 0.082 0.000 0.846 126 D CB -0.778 40.159 40.800 0.229 0.000 0.941 126 D HN 0.666 nan 8.370 nan 0.000 0.456 127 G N -0.750 108.083 108.800 0.054 0.000 2.199 127 G HA2 -0.287 3.677 3.960 0.007 0.000 0.254 127 G HA3 -0.287 3.677 3.960 0.007 0.000 0.254 127 G C 0.346 175.260 174.900 0.023 0.000 0.982 127 G CA 0.478 45.602 45.100 0.040 0.000 0.632 127 G HN 0.350 nan 8.290 nan 0.000 0.529 128 L N 0.775 121.970 121.223 -0.047 0.000 2.439 128 L HA 0.670 5.014 4.340 0.007 0.000 0.259 128 L C 1.326 177.987 176.870 -0.348 0.000 1.129 128 L CA -0.421 54.297 54.840 -0.203 0.000 0.803 128 L CB 0.950 42.760 42.059 -0.415 0.000 1.161 128 L HN 0.178 nan 8.230 nan 0.000 0.462 129 G N 0.336 108.974 108.800 -0.271 0.000 2.400 129 G HA2 0.586 4.550 3.960 0.007 0.000 0.301 129 G HA3 0.586 4.550 3.960 0.007 0.000 0.301 129 G C -1.237 173.410 174.900 -0.421 0.000 1.154 129 G CA -0.191 44.807 45.100 -0.170 0.000 0.852 129 G HN 0.258 nan 8.290 nan 0.000 0.511 130 F N 0.464 120.563 119.950 0.248 0.000 2.565 130 F HA 0.661 5.192 4.527 0.007 0.000 0.313 130 F C -0.236 175.850 175.800 0.478 0.000 1.091 130 F CA -0.881 57.294 58.000 0.291 0.000 0.915 130 F CB 2.308 41.472 39.000 0.272 0.000 1.208 130 F HN 0.581 nan 8.300 nan 0.000 0.453 131 F N -0.369 119.912 119.950 0.551 0.000 2.626 131 F HA 0.852 5.383 4.527 0.007 0.000 0.311 131 F C -1.275 174.591 175.800 0.110 0.000 1.088 131 F CA -1.389 56.772 58.000 0.269 0.000 0.949 131 F CB 1.943 40.923 39.000 -0.033 0.000 1.322 131 F HN 0.309 nan 8.300 nan 0.000 0.461 132 R N 1.499 122.034 120.500 0.059 0.000 2.500 132 R HA 0.333 4.677 4.340 0.007 0.000 0.299 132 R C -1.592 174.692 176.300 -0.026 0.000 1.038 132 R CA -0.693 55.339 56.100 -0.114 0.000 0.903 132 R CB 2.168 32.147 30.300 -0.537 0.000 1.177 132 R HN 0.807 nan 8.270 nan 0.000 0.455 133 E N 4.331 124.627 120.200 0.160 0.000 2.183 133 E HA 0.319 4.673 4.350 0.007 0.000 0.250 133 E C -0.658 176.013 176.600 0.118 0.000 0.901 133 E CA -0.269 56.254 56.400 0.205 0.000 0.741 133 E CB 1.557 31.519 29.700 0.437 0.000 1.182 133 E HN 0.366 nan 8.360 nan 0.000 0.425 134 I N 3.453 123.926 120.570 -0.162 0.000 2.410 134 I HA 0.304 4.478 4.170 0.007 0.000 0.286 134 I C -0.469 175.453 176.117 -0.326 0.000 1.009 134 I CA -1.138 60.054 61.300 -0.180 0.000 1.111 134 I CB 1.568 39.443 38.000 -0.209 0.000 1.262 134 I HN 0.203 nan 8.210 nan 0.000 0.443 135 V N 2.732 122.477 119.914 -0.283 0.000 2.789 135 V HA 0.943 5.067 4.120 0.007 0.000 0.311 135 V C -0.288 175.651 176.094 -0.258 0.000 1.073 135 V CA -0.640 61.347 62.300 -0.521 0.000 0.921 135 V CB 1.815 32.975 31.823 -1.105 0.000 1.009 135 V HN 0.763 nan 8.190 nan 0.000 0.426 136 A N 4.965 127.689 122.820 -0.160 0.000 2.978 136 A HA 0.805 5.129 4.320 0.007 0.000 0.341 136 A C -2.622 175.115 177.584 0.254 0.000 1.105 136 A CA -1.488 50.586 52.037 0.061 0.000 0.819 136 A CB 0.421 19.430 19.000 0.016 0.000 1.080 136 A HN 0.739 nan 8.150 nan 0.000 0.476 137 P HA 0.271 nan 4.420 nan 0.000 0.279 137 P C -0.242 177.304 177.300 0.411 0.000 1.239 137 P CA -0.187 63.221 63.100 0.513 0.000 0.789 137 P CB 0.915 32.983 31.700 0.614 0.000 0.933 138 R N 1.500 122.200 120.500 0.332 0.000 2.774 138 R HA 0.274 4.618 4.340 0.007 0.000 0.269 138 R C 1.765 178.250 176.300 0.308 0.000 1.068 138 R CA -0.158 56.104 56.100 0.271 0.000 1.180 138 R CB -0.033 30.374 30.300 0.178 0.000 1.077 138 R HN 0.481 nan 8.270 nan 0.000 0.513 139 A N 1.728 124.676 122.820 0.213 0.000 1.986 139 A HA -0.238 4.086 4.320 0.007 0.000 0.220 139 A C 1.803 179.232 177.584 -0.258 0.000 1.171 139 A CA 2.019 54.050 52.037 -0.010 0.000 0.640 139 A CB -0.628 18.408 19.000 0.061 0.000 0.811 139 A HN 0.899 nan 8.150 nan 0.000 0.451 140 E N -0.656 119.504 120.200 -0.066 0.000 2.418 140 E HA -0.142 4.212 4.350 0.007 0.000 0.197 140 E C 1.284 177.911 176.600 0.045 0.000 1.026 140 E CA 0.976 57.342 56.400 -0.057 0.000 0.862 140 E CB -0.201 29.495 29.700 -0.006 0.000 0.799 140 E HN 0.758 nan 8.360 nan 0.000 0.518 141 Q N 0.175 120.051 119.800 0.127 0.000 2.198 141 Q HA 0.213 4.557 4.340 0.007 0.000 0.209 141 Q C -0.855 175.423 176.000 0.463 0.000 0.848 141 Q CA -0.304 55.684 55.803 0.307 0.000 0.974 141 Q CB 0.370 29.264 28.738 0.261 0.000 1.115 141 Q HN 0.341 nan 8.270 nan 0.000 0.494 142 F N -0.766 119.259 119.950 0.125 0.000 2.613 142 F HA 0.690 5.221 4.527 0.007 0.000 0.310 142 F C -1.133 174.384 175.800 -0.472 0.000 1.085 142 F CA -1.450 56.472 58.000 -0.131 0.000 0.945 142 F CB 1.294 40.312 39.000 0.030 0.000 1.298 142 F HN -0.178 nan 8.300 nan 0.000 0.455 143 E N 0.053 119.923 120.200 -0.550 0.000 2.343 143 E HA 0.688 5.042 4.350 0.007 0.000 0.270 143 E C -1.283 175.257 176.600 -0.101 0.000 0.895 143 E CA -0.736 55.380 56.400 -0.473 0.000 0.767 143 E CB 1.923 31.146 29.700 -0.795 0.000 1.248 143 E HN 0.850 nan 8.360 nan 0.000 0.440 144 T N 0.115 114.630 114.554 -0.065 0.000 2.924 144 T HA 0.748 5.102 4.350 0.007 0.000 0.291 144 T C -0.996 173.527 174.700 -0.294 0.000 1.045 144 T CA -0.975 61.047 62.100 -0.130 0.000 1.015 144 T CB 1.175 70.001 68.868 -0.070 0.000 1.103 144 T HN 0.511 nan 8.240 nan 0.000 0.496 145 L N 1.700 122.568 121.223 -0.591 0.000 2.505 145 L HA 0.649 4.993 4.340 0.007 0.000 0.266 145 L C -2.177 174.243 176.870 -0.750 0.000 0.954 145 L CA -0.628 53.867 54.840 -0.576 0.000 0.852 145 L CB 1.738 43.466 42.059 -0.552 0.000 1.282 145 L HN 0.841 nan 8.230 nan 0.000 0.403 146 Y N 3.010 123.188 120.300 -0.203 0.000 2.391 146 Y HA 0.633 5.187 4.550 0.007 0.000 0.341 146 Y C 0.588 176.380 175.900 -0.180 0.000 0.965 146 Y CA -0.659 57.199 58.100 -0.403 0.000 1.067 146 Y CB 2.286 40.284 38.460 -0.770 0.000 1.199 146 Y HN 0.640 nan 8.280 nan 0.000 0.450 147 A N 4.104 126.960 122.820 0.059 0.000 2.503 147 A HA 0.485 4.809 4.320 0.007 0.000 0.263 147 A C -0.590 177.350 177.584 0.593 0.000 1.360 147 A CA 0.125 52.425 52.037 0.438 0.000 0.969 147 A CB -1.284 18.022 19.000 0.510 0.000 1.000 147 A HN 0.623 nan 8.150 nan 0.000 0.530 148 F N -5.440 114.727 119.950 0.362 0.000 2.877 148 F HA 0.518 5.049 4.527 0.007 0.000 0.319 148 F C 0.216 175.782 175.800 -0.390 0.000 1.174 148 F CA -0.960 56.981 58.000 -0.098 0.000 0.903 148 F CB 0.697 39.672 39.000 -0.043 0.000 1.357 148 F HN -0.125 nan 8.300 nan 0.000 0.472 149 Q N -0.530 119.060 119.800 -0.349 0.000 2.288 149 Q HA 0.157 4.501 4.340 0.007 0.000 0.256 149 Q C -0.466 175.377 176.000 -0.261 0.000 0.835 149 Q CA -0.010 55.465 55.803 -0.546 0.000 0.958 149 Q CB 1.232 29.497 28.738 -0.789 0.000 1.125 149 Q HN 0.674 nan 8.270 nan 0.000 0.513 150 E N 0.958 121.102 120.200 -0.093 0.000 2.244 150 E HA 0.195 4.549 4.350 0.007 0.000 0.266 150 E C -0.633 175.910 176.600 -0.095 0.000 0.914 150 E CA -0.593 55.736 56.400 -0.118 0.000 0.794 150 E CB 1.298 30.918 29.700 -0.134 0.000 1.210 150 E HN -0.027 nan 8.360 nan 0.000 0.414 151 D N 1.095 121.401 120.400 -0.157 0.000 2.828 151 D HA -0.164 4.480 4.640 0.007 0.000 0.241 151 D C -0.871 175.309 176.300 -0.199 0.000 1.142 151 D CA 0.382 54.270 54.000 -0.187 0.000 0.755 151 D CB -1.128 39.560 40.800 -0.187 0.000 1.014 151 D HN 0.493 nan 8.370 nan 0.000 0.420 152 L N 1.365 122.429 121.223 -0.265 0.000 2.410 152 L HA 0.343 4.688 4.340 0.007 0.000 0.273 152 L C -1.287 175.374 176.870 -0.348 0.000 1.144 152 L CA -1.256 53.365 54.840 -0.366 0.000 0.863 152 L CB 0.277 41.969 42.059 -0.611 0.000 1.140 152 L HN 0.159 nan 8.230 nan 0.000 0.463 153 P HA 0.325 nan 4.420 nan 0.000 0.279 153 P C 0.362 177.524 177.300 -0.231 0.000 1.276 153 P CA 0.125 63.067 63.100 -0.264 0.000 0.801 153 P CB 1.143 32.638 31.700 -0.342 0.000 1.127 154 G N -0.379 108.346 108.800 -0.125 0.000 2.574 154 G HA2 -0.328 3.636 3.960 0.007 0.000 0.282 154 G HA3 -0.328 3.636 3.960 0.007 0.000 0.282 154 G C 0.963 175.374 174.900 -0.815 0.000 1.257 154 G CA 0.211 45.136 45.100 -0.291 0.000 0.956 154 G HN 0.479 nan 8.290 nan 0.000 0.560 155 V N 1.991 121.394 119.914 -0.850 0.000 2.594 155 V HA 0.050 4.174 4.120 0.007 0.000 0.253 155 V C 2.960 178.853 176.094 -0.334 0.000 1.069 155 V CA 3.206 65.058 62.300 -0.747 0.000 1.082 155 V CB -1.009 30.562 31.823 -0.420 0.000 0.680 155 V HN 1.675 nan 8.190 nan 0.000 0.469 156 G N -0.502 108.204 108.800 -0.156 0.000 2.450 156 G HA2 -0.267 3.697 3.960 0.007 0.000 0.220 156 G HA3 -0.267 3.697 3.960 0.007 0.000 0.220 156 G C 1.701 176.445 174.900 -0.261 0.000 1.130 156 G CA 0.922 45.954 45.100 -0.114 0.000 0.760 156 G HN 0.732 nan 8.290 nan 0.000 0.557 157 A N 0.274 122.854 122.820 -0.400 0.000 2.070 157 A HA 0.135 4.459 4.320 0.007 0.000 0.220 157 A C 2.391 179.769 177.584 -0.345 0.000 1.159 157 A CA 1.968 53.702 52.037 -0.505 0.000 0.656 157 A CB -0.350 18.023 19.000 -1.044 0.000 0.800 157 A HN 0.995 nan 8.150 nan 0.000 0.453 158 V N -3.864 115.897 119.914 -0.254 0.000 3.621 158 V HA 0.354 4.478 4.120 0.007 0.000 0.285 158 V C 0.685 176.742 176.094 -0.062 0.000 1.346 158 V CA -0.131 62.090 62.300 -0.132 0.000 1.104 158 V CB -0.903 30.872 31.823 -0.079 0.000 0.913 158 V HN 0.394 nan 8.190 nan 0.000 0.432 159 M N 0.728 120.291 119.600 -0.061 0.000 2.267 159 M HA 0.409 4.893 4.480 0.007 0.000 0.303 159 M C 0.764 177.043 176.300 -0.034 0.000 1.164 159 M CA -0.411 54.890 55.300 0.001 0.000 1.060 159 M CB 0.623 33.254 32.600 0.053 0.000 1.455 159 M HN 0.005 nan 8.290 nan 0.000 0.483 160 D N 0.161 120.555 120.400 -0.010 0.000 2.277 160 D HA 0.175 4.819 4.640 0.007 0.000 0.208 160 D C 0.789 177.062 176.300 -0.045 0.000 0.962 160 D CA 0.810 54.794 54.000 -0.026 0.000 0.865 160 D CB 0.275 41.069 40.800 -0.010 0.000 0.939 160 D HN 0.785 nan 8.370 nan 0.000 0.510 161 G N -0.531 108.242 108.800 -0.046 0.000 2.335 161 G HA2 0.335 4.299 3.960 0.007 0.000 0.291 161 G HA3 0.335 4.299 3.960 0.007 0.000 0.291 161 G C -1.853 173.011 174.900 -0.060 0.000 1.261 161 G CA -0.791 44.270 45.100 -0.065 0.000 0.871 161 G HN 0.034 nan 8.290 nan 0.000 0.491 162 I N 1.185 121.715 120.570 -0.065 0.000 2.525 162 I HA 0.643 4.817 4.170 0.007 0.000 0.301 162 I C 1.061 177.198 176.117 0.033 0.000 0.992 162 I CA -0.343 60.931 61.300 -0.043 0.000 1.162 162 I CB 1.877 39.800 38.000 -0.128 0.000 1.332 162 I HN 0.870 nan 8.210 nan 0.000 0.458 163 S N 4.660 120.426 115.700 0.110 0.000 2.641 163 S HA 0.698 5.172 4.470 0.007 0.000 0.261 163 S C 0.434 175.187 174.600 0.255 0.000 1.257 163 S CA -0.233 58.055 58.200 0.146 0.000 0.983 163 S CB 0.659 63.943 63.200 0.140 0.000 0.990 163 S HN 0.873 nan 8.310 nan 0.000 0.572 164 G N -0.601 108.325 108.800 0.209 0.000 2.563 164 G HA2 0.373 4.337 3.960 0.007 0.000 0.283 164 G HA3 0.373 4.337 3.960 0.007 0.000 0.283 164 G C -0.708 174.301 174.900 0.181 0.000 1.309 164 G CA -0.931 44.327 45.100 0.264 0.000 1.022 164 G HN 0.832 nan 8.290 nan 0.000 0.501 165 E N -0.604 119.602 120.200 0.011 0.000 2.529 165 E HA 0.119 4.473 4.350 0.007 0.000 0.259 165 E C 0.167 176.656 176.600 -0.185 0.000 0.966 165 E CA 0.362 56.544 56.400 -0.363 0.000 0.937 165 E CB 0.545 30.073 29.700 -0.288 0.000 0.923 165 E HN 0.426 nan 8.360 nan 0.000 0.468 166 I N -0.283 120.163 120.570 -0.206 0.000 2.607 166 I HA 0.233 4.407 4.170 0.007 0.000 0.305 166 I C 0.972 177.113 176.117 0.039 0.000 0.995 166 I CA -0.658 60.611 61.300 -0.053 0.000 1.148 166 I CB 1.364 39.342 38.000 -0.037 0.000 1.323 166 I HN 0.390 nan 8.210 nan 0.000 0.461 167 N N 1.994 120.725 118.700 0.053 0.000 2.250 167 N HA -0.074 4.670 4.740 0.007 0.000 0.181 167 N C 0.223 175.850 175.510 0.194 0.000 1.017 167 N CA 0.814 53.924 53.050 0.100 0.000 0.866 167 N CB 0.282 38.827 38.487 0.097 0.000 0.985 167 N HN 0.719 nan 8.380 nan 0.000 0.429 168 E N 0.510 120.796 120.200 0.143 0.000 2.110 168 E HA 0.089 4.443 4.350 0.007 0.000 0.300 168 E C -0.911 175.673 176.600 -0.028 0.000 1.278 168 E CA -0.065 56.406 56.400 0.118 0.000 1.365 168 E CB -0.073 29.672 29.700 0.074 0.000 1.283 168 E HN 0.527 nan 8.360 nan 0.000 0.490 169 H N -2.900 116.083 119.070 -0.146 0.000 2.981 169 H HA 0.621 5.181 4.556 0.007 0.000 0.327 169 H C 0.553 175.751 175.328 -0.216 0.000 1.342 169 H CA -0.740 55.111 56.048 -0.328 0.000 1.123 169 H CB 0.916 30.528 29.762 -0.250 0.000 1.851 169 H HN 0.124 nan 8.280 nan 0.000 0.531 170 G N -0.161 108.514 108.800 -0.208 0.000 2.132 170 G HA2 -0.177 3.787 3.960 0.007 0.000 0.234 170 G HA3 -0.177 3.787 3.960 0.007 0.000 0.234 170 G C -0.660 174.366 174.900 0.211 0.000 0.989 170 G CA 0.453 45.564 45.100 0.018 0.000 0.676 170 G HN 1.132 nan 8.290 nan 0.000 0.522 171 Y N -3.731 116.523 120.300 -0.077 0.000 2.544 171 Y HA 0.657 5.211 4.550 0.006 0.000 0.342 171 Y C -0.064 175.706 175.900 -0.217 0.000 1.062 171 Y CA -3.433 54.556 58.100 -0.185 0.000 1.023 171 Y CB 0.428 38.768 38.460 -0.200 0.000 1.308 171 Y HN 0.102 nan 8.280 nan 0.000 0.457 172 W N 2.542 123.916 121.300 0.123 0.000 2.223 172 W HA 0.421 5.084 4.660 0.006 0.000 0.334 172 W C 1.140 177.710 176.519 0.086 0.000 1.334 172 W CA 1.499 58.856 57.345 0.021 0.000 1.246 172 W CB 0.676 30.112 29.460 -0.040 0.000 1.184 172 W HN 1.157 nan 8.180 nan 0.000 0.563 173 G N 0.163 109.111 108.800 0.246 0.000 2.213 173 G HA2 -0.418 3.546 3.960 0.007 0.000 0.236 173 G HA3 -0.418 3.546 3.960 0.007 0.000 0.236 173 G C 1.292 176.235 174.900 0.072 0.000 0.991 173 G CA 0.410 45.621 45.100 0.184 0.000 0.629 173 G HN 0.718 nan 8.290 nan 0.000 0.517 174 S N 0.136 115.683 115.700 -0.254 0.000 2.383 174 S HA 0.006 4.480 4.470 0.007 0.000 0.227 174 S C 2.356 176.877 174.600 -0.130 0.000 1.026 174 S CA 1.780 59.673 58.200 -0.510 0.000 0.981 174 S CB -0.353 62.100 63.200 -1.244 0.000 0.818 174 S HN 0.933 nan 8.310 nan 0.000 0.472 175 M N 1.742 121.339 119.600 -0.006 0.000 2.065 175 M HA -0.181 4.303 4.480 0.007 0.000 0.259 175 M C 2.525 178.983 176.300 0.264 0.000 1.069 175 M CA 2.040 57.420 55.300 0.133 0.000 1.110 175 M CB -0.308 32.404 32.600 0.188 0.000 1.328 175 M HN 0.386 nan 8.290 nan 0.000 0.405 176 R N 0.256 120.891 120.500 0.226 0.000 2.113 176 R HA -0.214 4.130 4.340 0.007 0.000 0.244 176 R C 1.750 178.195 176.300 0.242 0.000 1.142 176 R CA 2.540 58.775 56.100 0.224 0.000 0.953 176 R CB -0.401 29.953 30.300 0.089 0.000 0.860 176 R HN 0.593 nan 8.270 nan 0.000 0.438 177 E N -0.553 119.731 120.200 0.140 0.000 2.338 177 E HA -0.135 4.220 4.350 0.007 0.000 0.197 177 E C 1.987 178.632 176.600 0.075 0.000 1.007 177 E CA 0.578 57.035 56.400 0.095 0.000 0.849 177 E CB 0.089 29.850 29.700 0.102 0.000 0.774 177 E HN 0.349 nan 8.360 nan 0.000 0.506 178 R N -0.018 120.523 120.500 0.069 0.000 2.200 178 R HA 0.035 4.379 4.340 0.007 0.000 0.208 178 R C 0.040 176.289 176.300 -0.085 0.000 1.033 178 R CA 0.103 56.184 56.100 -0.031 0.000 1.000 178 R CB 0.068 30.314 30.300 -0.089 0.000 0.906 178 R HN 0.043 nan 8.270 nan 0.000 0.462 179 F N 1.847 121.760 119.950 -0.062 0.000 2.541 179 F HA 0.101 4.632 4.527 0.007 0.000 0.378 179 F C -1.300 174.437 175.800 -0.104 0.000 1.068 179 F CA -2.193 55.755 58.000 -0.087 0.000 1.199 179 F CB 0.745 39.705 39.000 -0.066 0.000 1.091 179 F HN -0.147 nan 8.300 nan 0.000 0.555 180 P HA -0.206 nan 4.420 nan 0.000 0.218 180 P C 1.996 179.288 177.300 -0.014 0.000 1.148 180 P CA 1.287 64.361 63.100 -0.043 0.000 0.822 180 P CB 0.206 31.834 31.700 -0.119 0.000 0.784 181 I N -0.145 120.444 120.570 0.031 0.000 2.614 181 I HA -0.202 3.972 4.170 0.007 0.000 0.258 181 I C 1.832 177.917 176.117 -0.054 0.000 1.189 181 I CA 1.221 62.518 61.300 -0.005 0.000 1.462 181 I CB -0.212 37.799 38.000 0.018 0.000 1.092 181 I HN 0.025 nan 8.210 nan 0.000 0.442 182 S N -0.189 115.491 115.700 -0.033 0.000 2.493 182 S HA -0.246 4.228 4.470 0.007 0.000 0.243 182 S C 1.684 176.189 174.600 -0.159 0.000 0.991 182 S CA 0.936 59.072 58.200 -0.107 0.000 0.957 182 S CB -0.415 62.765 63.200 -0.033 0.000 0.756 182 S HN 0.597 nan 8.310 nan 0.000 0.521 183 Q N 0.708 120.440 119.800 -0.113 0.000 2.291 183 Q HA -0.043 4.301 4.340 0.007 0.000 0.205 183 Q C 2.153 178.059 176.000 -0.157 0.000 0.970 183 Q CA 1.644 57.376 55.803 -0.118 0.000 0.876 183 Q CB -0.132 28.558 28.738 -0.080 0.000 0.935 183 Q HN 0.964 nan 8.270 nan 0.000 0.455 184 T N -4.583 109.867 114.554 -0.172 0.000 3.010 184 T HA 0.088 4.442 4.350 0.007 0.000 0.253 184 T C 0.070 174.626 174.700 -0.240 0.000 0.939 184 T CA -0.390 61.605 62.100 -0.176 0.000 0.910 184 T CB 0.605 69.416 68.868 -0.094 0.000 1.226 184 T HN -0.083 nan 8.240 nan 0.000 0.508 185 D N -0.743 119.512 120.400 -0.242 0.000 2.498 185 D HA 0.322 4.966 4.640 0.007 0.000 0.247 185 D C -0.599 175.563 176.300 -0.230 0.000 1.070 185 D CA -0.673 53.221 54.000 -0.178 0.000 0.842 185 D CB 1.818 42.579 40.800 -0.066 0.000 1.361 185 D HN 0.279 nan 8.370 nan 0.000 0.484 186 W N 2.847 124.125 121.300 -0.035 0.000 2.800 186 W HA 0.112 4.775 4.660 0.005 0.000 0.249 186 W C 1.362 177.833 176.519 -0.081 0.000 1.294 186 W CA -0.182 57.133 57.345 -0.049 0.000 1.402 186 W CB -0.103 29.338 29.460 -0.030 0.000 1.126 186 W HN 0.390 nan 8.180 nan 0.000 0.652 187 M N 1.157 120.822 119.600 0.108 0.000 2.249 187 M HA -0.314 4.170 4.480 0.007 0.000 0.198 187 M C 0.186 176.522 176.300 0.061 0.000 0.394 187 M CA 0.661 55.972 55.300 0.018 0.000 0.427 187 M CB -1.860 30.651 32.600 -0.149 0.000 1.307 187 M HN 0.199 nan 8.290 nan 0.000 0.924 188 Q N 1.119 120.988 119.800 0.116 0.000 2.297 188 Q HA 0.582 4.926 4.340 0.007 0.000 0.267 188 Q C 0.253 176.306 176.000 0.088 0.000 1.006 188 Q CA 0.266 56.118 55.803 0.083 0.000 0.896 188 Q CB 1.112 29.888 28.738 0.064 0.000 1.186 188 Q HN 0.488 nan 8.270 nan 0.000 0.392 189 A N 3.502 126.376 122.820 0.090 0.000 2.425 189 A HA 0.487 4.811 4.320 0.007 0.000 0.249 189 A C -0.464 177.158 177.584 0.063 0.000 1.084 189 A CA 0.260 52.383 52.037 0.144 0.000 0.781 189 A CB 0.381 19.490 19.000 0.181 0.000 1.019 189 A HN 0.840 nan 8.150 nan 0.000 0.490 190 S N 0.776 116.524 115.700 0.080 0.000 2.570 190 S HA 0.880 5.354 4.470 0.007 0.000 0.270 190 S C -0.081 174.503 174.600 -0.026 0.000 1.149 190 S CA 0.155 58.352 58.200 -0.006 0.000 0.837 190 S CB 1.037 64.255 63.200 0.030 0.000 1.124 190 S HN 2.788 nan 8.310 nan 0.000 0.465 191 G N 0.966 109.719 108.800 -0.079 0.000 2.685 191 G HA2 0.219 4.183 3.960 0.007 0.000 0.387 191 G HA3 0.219 4.183 3.960 0.007 0.000 0.387 191 G C -1.492 173.309 174.900 -0.165 0.000 1.324 191 G CA -0.406 44.671 45.100 -0.038 0.000 0.878 191 G HN 1.002 nan 8.290 nan 0.000 0.527 192 E N -1.246 118.930 120.200 -0.041 0.000 2.266 192 E HA 0.606 4.960 4.350 0.007 0.000 0.268 192 E C -0.231 176.416 176.600 0.079 0.000 0.879 192 E CA -0.921 55.445 56.400 -0.056 0.000 0.762 192 E CB 2.208 31.811 29.700 -0.162 0.000 1.199 192 E HN 0.764 nan 8.360 nan 0.000 0.422 193 L N 3.771 125.060 121.223 0.110 0.000 2.433 193 L HA 0.283 4.627 4.340 0.007 0.000 0.275 193 L C -0.486 176.313 176.870 -0.119 0.000 1.128 193 L CA 0.547 55.360 54.840 -0.044 0.000 0.875 193 L CB -0.185 41.644 42.059 -0.383 0.000 1.171 193 L HN 0.540 nan 8.230 nan 0.000 0.463 194 R N 3.987 124.452 120.500 -0.060 0.000 2.673 194 R HA 0.591 4.935 4.340 0.007 0.000 0.281 194 R C -1.712 174.616 176.300 0.047 0.000 0.991 194 R CA -0.967 55.106 56.100 -0.044 0.000 0.896 194 R CB 1.041 31.287 30.300 -0.089 0.000 1.201 194 R HN 0.297 nan 8.270 nan 0.000 0.457 195 V N 4.907 124.863 119.914 0.070 0.000 2.508 195 V HA 0.088 4.212 4.120 0.007 0.000 0.281 195 V C 1.526 177.693 176.094 0.120 0.000 1.041 195 V CA -0.060 62.290 62.300 0.084 0.000 1.016 195 V CB 0.843 32.698 31.823 0.054 0.000 0.984 195 V HN 0.858 nan 8.190 nan 0.000 0.478 196 I N 2.045 122.679 120.570 0.106 0.000 4.035 196 I HA 0.688 4.862 4.170 0.007 0.000 0.321 196 I C 0.729 176.888 176.117 0.071 0.000 1.289 196 I CA 0.213 61.569 61.300 0.094 0.000 1.236 196 I CB 0.491 38.547 38.000 0.094 0.000 1.076 196 I HN 0.518 nan 8.210 nan 0.000 0.418 197 A N 0.932 123.797 122.820 0.075 0.000 2.488 197 A HA 0.759 5.084 4.320 0.007 0.000 0.298 197 A C 0.085 177.704 177.584 0.058 0.000 1.044 197 A CA -0.031 52.042 52.037 0.060 0.000 0.693 197 A CB 0.695 19.734 19.000 0.064 0.000 1.272 197 A HN 0.929 nan 8.150 nan 0.000 0.402 198 G N 0.677 109.500 108.800 0.038 0.000 2.615 198 G HA2 0.301 4.265 3.960 0.007 0.000 0.218 198 G HA3 0.301 4.265 3.960 0.007 0.000 0.218 198 G C -0.930 173.982 174.900 0.021 0.000 1.339 198 G CA 0.214 45.332 45.100 0.030 0.000 0.884 198 G HN 1.541 nan 8.290 nan 0.000 0.559 199 D N -0.403 120.004 120.400 0.011 0.000 2.764 199 D HA 0.555 5.199 4.640 0.007 0.000 0.227 199 D C -1.455 174.835 176.300 -0.017 0.000 1.347 199 D CA -1.393 52.605 54.000 -0.003 0.000 0.953 199 D CB 1.866 42.663 40.800 -0.005 0.000 1.476 199 D HN 0.030 nan 8.370 nan 0.000 0.585 200 P HA -0.074 nan 4.420 nan 0.000 0.215 200 P C 1.065 178.333 177.300 -0.054 0.000 1.153 200 P CA 1.349 64.405 63.100 -0.072 0.000 0.853 200 P CB 0.262 31.893 31.700 -0.115 0.000 0.788 201 A N -0.996 121.800 122.820 -0.039 0.000 2.067 201 A HA -0.084 4.240 4.320 0.007 0.000 0.219 201 A C 2.138 179.712 177.584 -0.016 0.000 1.158 201 A CA 1.425 53.445 52.037 -0.028 0.000 0.661 201 A CB -1.257 17.729 19.000 -0.023 0.000 0.801 201 A HN 0.117 nan 8.150 nan 0.000 0.452 202 V N -1.778 118.128 119.914 -0.013 0.000 3.565 202 V HA 0.365 4.489 4.120 0.007 0.000 0.260 202 V C 1.506 177.599 176.094 -0.002 0.000 1.231 202 V CA 0.888 63.185 62.300 -0.006 0.000 1.100 202 V CB -0.817 31.003 31.823 -0.005 0.000 0.807 202 V HN 1.059 nan 8.190 nan 0.000 0.454 203 G N -0.048 108.749 108.800 -0.005 0.000 2.542 203 G HA2 0.279 4.243 3.960 0.007 0.000 0.235 203 G HA3 0.279 4.243 3.960 0.007 0.000 0.235 203 G C 0.597 175.504 174.900 0.012 0.000 1.286 203 G CA -0.428 44.674 45.100 0.003 0.000 0.904 203 G HN 1.713 nan 8.290 nan 0.000 0.577 204 G N -0.844 107.966 108.800 0.017 0.000 2.562 204 G HA2 0.035 3.999 3.960 0.007 0.000 0.250 204 G HA3 0.035 3.999 3.960 0.007 0.000 0.250 204 G C 0.136 175.052 174.900 0.026 0.000 1.269 204 G CA 0.816 45.922 45.100 0.010 0.000 0.919 204 G HN 1.437 nan 8.290 nan 0.000 0.574 205 R N -0.471 120.034 120.500 0.009 0.000 2.267 205 R HA 0.504 4.848 4.340 0.007 0.000 0.319 205 R C -0.327 176.021 176.300 0.079 0.000 1.067 205 R CA -0.286 55.833 56.100 0.032 0.000 0.936 205 R CB 1.173 31.461 30.300 -0.021 0.000 1.006 205 R HN 0.459 nan 8.270 nan 0.000 0.452 206 V N 3.993 123.999 119.914 0.153 0.000 2.588 206 V HA 0.387 4.511 4.120 0.007 0.000 0.304 206 V C -0.330 175.918 176.094 0.257 0.000 1.042 206 V CA -0.902 61.497 62.300 0.165 0.000 0.877 206 V CB 2.102 33.998 31.823 0.121 0.000 0.996 206 V HN 0.407 nan 8.190 nan 0.000 0.425 207 V N 4.797 124.830 119.914 0.198 0.000 2.495 207 V HA 0.646 4.770 4.120 0.007 0.000 0.298 207 V C -0.389 175.822 176.094 0.193 0.000 1.031 207 V CA -0.607 61.822 62.300 0.215 0.000 0.871 207 V CB 2.033 33.951 31.823 0.159 0.000 0.988 207 V HN 0.620 nan 8.190 nan 0.000 0.432 208 V N 5.056 125.116 119.914 0.244 0.000 2.588 208 V HA 0.556 4.680 4.120 0.007 0.000 0.304 208 V C -0.088 176.154 176.094 0.247 0.000 1.042 208 V CA -0.809 61.618 62.300 0.213 0.000 0.877 208 V CB 2.156 34.102 31.823 0.205 0.000 0.996 208 V HN 0.812 nan 8.190 nan 0.000 0.425 209 R N 1.681 122.288 120.500 0.178 0.000 2.540 209 R HA 0.666 5.010 4.340 0.007 0.000 0.287 209 R C 0.380 176.803 176.300 0.205 0.000 0.980 209 R CA -0.347 55.858 56.100 0.174 0.000 0.966 209 R CB 1.974 32.343 30.300 0.115 0.000 1.106 209 R HN 0.919 nan 8.270 nan 0.000 0.480 210 G N 0.479 109.437 108.800 0.264 0.000 2.547 210 G HA2 0.280 4.244 3.960 0.007 0.000 0.291 210 G HA3 0.280 4.244 3.960 0.007 0.000 0.291 210 G C -0.681 174.322 174.900 0.171 0.000 1.211 210 G CA -0.359 44.881 45.100 0.234 0.000 0.950 210 G HN 0.751 nan 8.290 nan 0.000 0.504 211 H N -1.918 117.268 119.070 0.194 0.000 2.693 211 H HA 0.591 5.150 4.556 0.006 0.000 0.348 211 H C -0.682 174.760 175.328 0.191 0.000 1.222 211 H CA -1.096 55.046 56.048 0.158 0.000 1.270 211 H CB 0.671 30.508 29.762 0.125 0.000 1.798 211 H HN 0.280 nan 8.280 nan 0.000 0.592 212 D N 0.496 121.120 120.400 0.375 0.000 2.487 212 D HA -0.011 4.633 4.640 0.007 0.000 0.243 212 D C -0.093 176.396 176.300 0.315 0.000 1.154 212 D CA 0.806 54.976 54.000 0.284 0.000 0.876 212 D CB -0.188 40.739 40.800 0.211 0.000 1.161 212 D HN 0.641 nan 8.370 nan 0.000 0.478 213 N N 2.083 120.903 118.700 0.200 0.000 2.754 213 N HA -0.223 4.521 4.740 0.007 0.000 0.248 213 N C -0.173 175.411 175.510 0.123 0.000 1.093 213 N CA 0.347 53.473 53.050 0.125 0.000 0.699 213 N CB -1.375 37.169 38.487 0.095 0.000 1.016 213 N HN 0.553 nan 8.380 nan 0.000 0.552 214 I N 0.651 121.279 120.570 0.097 0.000 2.815 214 I HA 0.025 4.199 4.170 0.007 0.000 0.291 214 I C 1.180 177.360 176.117 0.106 0.000 1.209 214 I CA 0.509 61.889 61.300 0.132 0.000 1.431 214 I CB 0.443 38.562 38.000 0.199 0.000 1.351 214 I HN 0.254 nan 8.210 nan 0.000 0.585 215 A N 7.078 129.974 122.820 0.126 0.000 2.355 215 A HA 0.795 5.119 4.320 0.007 0.000 0.324 215 A C -1.132 176.540 177.584 0.148 0.000 1.117 215 A CA -0.503 51.535 52.037 0.002 0.000 0.785 215 A CB 1.579 20.572 19.000 -0.011 0.000 1.254 215 A HN 0.554 nan 8.150 nan 0.000 0.453 216 L N 2.353 123.613 121.223 0.061 0.000 2.406 216 L HA 0.721 5.065 4.340 0.007 0.000 0.272 216 L C -1.112 175.802 176.870 0.074 0.000 0.980 216 L CA -0.379 54.520 54.840 0.099 0.000 0.831 216 L CB 1.392 43.590 42.059 0.231 0.000 1.253 216 L HN 0.691 nan 8.230 nan 0.000 0.406 217 I N 4.808 125.419 120.570 0.069 0.000 2.377 217 I HA 0.532 4.706 4.170 0.007 0.000 0.293 217 I C -0.619 175.558 176.117 0.100 0.000 0.987 217 I CA -0.613 60.705 61.300 0.031 0.000 1.185 217 I CB 0.796 38.769 38.000 -0.045 0.000 1.341 217 I HN 0.850 nan 8.210 nan 0.000 0.455 218 R N 5.857 126.436 120.500 0.133 0.000 2.239 218 R HA 0.418 4.762 4.340 0.007 0.000 0.332 218 R C -1.347 175.007 176.300 0.090 0.000 0.988 218 R CA -0.270 55.949 56.100 0.198 0.000 0.859 218 R CB 1.215 31.657 30.300 0.236 0.000 1.148 218 R HN 0.655 nan 8.270 nan 0.000 0.482 219 S N 2.693 118.458 115.700 0.109 0.000 2.498 219 S HA 0.692 5.166 4.470 0.007 0.000 0.317 219 S C -0.555 174.027 174.600 -0.030 0.000 1.090 219 S CA -0.474 57.717 58.200 -0.015 0.000 1.089 219 S CB 1.441 64.713 63.200 0.120 0.000 0.997 219 S HN 0.807 nan 8.310 nan 0.000 0.470 220 G N 2.734 111.221 108.800 -0.522 0.000 2.537 220 G HA2 0.679 4.643 3.960 0.007 0.000 0.308 220 G HA3 0.679 4.643 3.960 0.007 0.000 0.308 220 G C -1.910 173.092 174.900 0.170 0.000 1.237 220 G CA -0.732 44.299 45.100 -0.115 0.000 0.968 220 G HN 0.578 nan 8.290 nan 0.000 0.481 221 Q N 0.148 120.219 119.800 0.453 0.000 2.285 221 Q HA 0.478 4.822 4.340 0.007 0.000 0.269 221 Q C -1.708 174.551 176.000 0.431 0.000 1.030 221 Q CA -0.715 55.334 55.803 0.410 0.000 0.788 221 Q CB 2.932 31.920 28.738 0.417 0.000 1.266 221 Q HN 0.511 nan 8.270 nan 0.000 0.438 222 D N 1.640 122.204 120.400 0.273 0.000 2.542 222 D HA 0.319 4.963 4.640 0.007 0.000 0.252 222 D C -1.018 175.321 176.300 0.066 0.000 1.222 222 D CA -0.730 53.319 54.000 0.083 0.000 0.895 222 D CB 0.587 41.370 40.800 -0.029 0.000 1.207 222 D HN 0.740 nan 8.370 nan 0.000 0.558 223 W N 3.633 124.843 121.300 -0.151 0.000 2.846 223 W HA 0.571 5.235 4.660 0.007 0.000 0.391 223 W C 0.875 177.362 176.519 -0.054 0.000 1.011 223 W CA -0.088 57.173 57.345 -0.140 0.000 1.832 223 W CB -0.217 29.123 29.460 -0.199 0.000 1.151 223 W HN 0.341 nan 8.180 nan 0.000 0.582 224 A N 1.102 123.706 122.820 -0.360 0.000 1.940 224 A HA -0.201 4.123 4.320 0.007 0.000 0.219 224 A C 1.689 179.199 177.584 -0.124 0.000 1.176 224 A CA 2.121 53.974 52.037 -0.307 0.000 0.631 224 A CB -0.503 18.318 19.000 -0.298 0.000 0.814 224 A HN 0.414 nan 8.150 nan 0.000 0.446 225 D N -0.687 119.661 120.400 -0.086 0.000 2.398 225 D HA 0.338 4.982 4.640 0.007 0.000 0.210 225 D C 0.575 176.874 176.300 -0.000 0.000 1.094 225 D CA 0.495 54.466 54.000 -0.049 0.000 0.839 225 D CB 0.203 40.958 40.800 -0.076 0.000 0.963 225 D HN 0.416 nan 8.370 nan 0.000 0.506 226 A N 1.224 124.070 122.820 0.044 0.000 2.462 226 A HA 0.109 4.433 4.320 0.007 0.000 0.243 226 A C 0.862 178.496 177.584 0.084 0.000 1.076 226 A CA -0.009 52.077 52.037 0.082 0.000 0.773 226 A CB 0.996 20.084 19.000 0.146 0.000 1.010 226 A HN -0.105 nan 8.150 nan 0.000 0.493 227 E N 0.618 120.859 120.200 0.068 0.000 2.385 227 E HA 0.392 4.746 4.350 0.007 0.000 0.254 227 E C 1.659 178.307 176.600 0.079 0.000 1.228 227 E CA 0.429 56.867 56.400 0.063 0.000 0.956 227 E CB 0.671 30.396 29.700 0.043 0.000 1.116 227 E HN 0.665 nan 8.360 nan 0.000 0.507 228 A N 1.111 123.972 122.820 0.067 0.000 1.892 228 A HA -0.237 4.087 4.320 0.007 0.000 0.218 228 A C 1.533 179.159 177.584 0.070 0.000 1.188 228 A CA 2.189 54.268 52.037 0.071 0.000 0.631 228 A CB -0.406 18.627 19.000 0.054 0.000 0.822 228 A HN 0.490 nan 8.150 nan 0.000 0.447 229 D N -1.185 119.250 120.400 0.058 0.000 2.149 229 D HA -0.104 4.540 4.640 0.007 0.000 0.201 229 D C 1.925 178.263 176.300 0.064 0.000 0.972 229 D CA 1.390 55.421 54.000 0.052 0.000 0.835 229 D CB -0.272 40.552 40.800 0.040 0.000 0.966 229 D HN 0.773 nan 8.370 nan 0.000 0.476 230 E N 0.914 121.160 120.200 0.076 0.000 2.072 230 E HA -0.103 4.251 4.350 0.007 0.000 0.190 230 E C 2.076 178.757 176.600 0.135 0.000 0.982 230 E CA 0.408 56.866 56.400 0.096 0.000 0.803 230 E CB 0.235 29.989 29.700 0.091 0.000 0.755 230 E HN 0.075 nan 8.360 nan 0.000 0.453 231 R N 0.137 120.727 120.500 0.150 0.000 2.091 231 R HA -0.094 4.250 4.340 0.007 0.000 0.238 231 R C 2.600 178.979 176.300 0.133 0.000 1.136 231 R CA 1.595 57.809 56.100 0.191 0.000 0.959 231 R CB -0.248 30.184 30.300 0.220 0.000 0.856 231 R HN 0.093 nan 8.270 nan 0.000 0.437 232 S N 1.022 116.778 115.700 0.094 0.000 2.382 232 S HA -0.079 4.395 4.470 0.007 0.000 0.228 232 S C 1.923 176.545 174.600 0.037 0.000 1.027 232 S CA 0.936 59.168 58.200 0.054 0.000 0.991 232 S CB -0.117 63.110 63.200 0.046 0.000 0.823 232 S HN 0.219 nan 8.310 nan 0.000 0.469 233 L N -0.363 120.898 121.223 0.063 0.000 2.056 233 L HA -0.124 4.220 4.340 0.007 0.000 0.207 233 L C 2.339 179.246 176.870 0.062 0.000 1.078 233 L CA 1.546 56.420 54.840 0.057 0.000 0.749 233 L CB -0.545 41.558 42.059 0.074 0.000 0.901 233 L HN 0.351 nan 8.230 nan 0.000 0.433 234 Y N 0.701 120.992 120.300 -0.015 0.000 2.114 234 Y HA -0.235 4.319 4.550 0.007 0.000 0.284 234 Y C 2.296 178.126 175.900 -0.117 0.000 1.143 234 Y CA 1.588 59.656 58.100 -0.052 0.000 1.135 234 Y CB -0.251 38.166 38.460 -0.073 0.000 0.980 234 Y HN -0.018 nan 8.280 nan 0.000 0.499 235 L N -0.265 120.814 121.223 -0.239 0.000 2.156 235 L HA -0.158 4.186 4.340 0.007 0.000 0.208 235 L C 1.821 178.556 176.870 -0.225 0.000 1.095 235 L CA 1.342 55.989 54.840 -0.322 0.000 0.770 235 L CB -0.407 41.559 42.059 -0.155 0.000 0.914 235 L HN 0.213 nan 8.230 nan 0.000 0.439 236 D N -0.881 119.440 120.400 -0.132 0.000 2.262 236 D HA -0.069 4.575 4.640 0.007 0.000 0.212 236 D C 2.091 178.338 176.300 -0.087 0.000 0.964 236 D CA 0.825 54.774 54.000 -0.085 0.000 0.875 236 D CB 0.334 41.111 40.800 -0.038 0.000 0.996 236 D HN 0.258 nan 8.370 nan 0.000 0.497 237 E N -0.018 120.126 120.200 -0.093 0.000 2.256 237 E HA 0.160 4.514 4.350 0.007 0.000 0.198 237 E C 2.373 178.924 176.600 -0.081 0.000 0.908 237 E CA 0.072 56.435 56.400 -0.062 0.000 0.915 237 E CB 0.608 30.295 29.700 -0.022 0.000 0.890 237 E HN 0.266 nan 8.360 nan 0.000 0.484 238 I N 0.802 121.288 120.570 -0.140 0.000 2.385 238 I HA -0.132 4.042 4.170 0.007 0.000 0.244 238 I C 2.434 178.405 176.117 -0.244 0.000 1.089 238 I CA 0.306 61.525 61.300 -0.135 0.000 1.410 238 I CB -0.098 37.883 38.000 -0.032 0.000 1.117 238 I HN 0.022 nan 8.210 nan 0.000 0.429 239 L N 2.323 123.230 121.223 -0.527 0.000 2.042 239 L HA -0.091 4.253 4.340 0.007 0.000 0.210 239 L C -0.594 176.172 176.870 -0.173 0.000 1.076 239 L CA 2.409 56.983 54.840 -0.445 0.000 0.749 239 L CB -1.589 40.089 42.059 -0.636 0.000 0.893 239 L HN 0.055 nan 8.230 nan 0.000 0.432 240 P HA -0.147 nan 4.420 nan 0.000 0.215 240 P C 1.729 179.015 177.300 -0.023 0.000 1.153 240 P CA 2.278 65.345 63.100 -0.055 0.000 0.853 240 P CB -0.391 31.280 31.700 -0.048 0.000 0.788 241 T N -2.123 112.416 114.554 -0.026 0.000 2.777 241 T HA -0.159 4.195 4.350 0.007 0.000 0.266 241 T C 1.778 176.496 174.700 0.030 0.000 1.040 241 T CA 1.010 63.117 62.100 0.012 0.000 1.141 241 T CB -1.346 67.532 68.868 0.016 0.000 0.868 241 T HN -0.079 nan 8.240 nan 0.000 0.444 242 L N 1.398 122.619 121.223 -0.004 0.000 2.012 242 L HA -0.040 4.304 4.340 0.007 0.000 0.210 242 L C 2.736 179.522 176.870 -0.141 0.000 1.073 242 L CA 2.127 56.941 54.840 -0.043 0.000 0.748 242 L CB -1.271 40.752 42.059 -0.061 0.000 0.891 242 L HN 0.302 nan 8.230 nan 0.000 0.431 243 Q N -0.859 118.885 119.800 -0.093 0.000 2.084 243 Q HA -0.201 4.143 4.340 0.007 0.000 0.202 243 Q C 2.515 178.529 176.000 0.025 0.000 0.978 243 Q CA 2.110 57.892 55.803 -0.035 0.000 0.844 243 Q CB -0.556 28.227 28.738 0.075 0.000 0.898 243 Q HN 0.608 nan 8.270 nan 0.000 0.426 244 S N -1.096 114.639 115.700 0.059 0.000 2.368 244 S HA -0.110 4.364 4.470 0.007 0.000 0.225 244 S C 1.852 176.564 174.600 0.186 0.000 1.030 244 S CA 1.400 59.670 58.200 0.117 0.000 0.999 244 S CB -0.827 62.439 63.200 0.110 0.000 0.844 244 S HN 0.656 nan 8.310 nan 0.000 0.459 245 G N 1.463 110.377 108.800 0.189 0.000 2.418 245 G HA2 -0.163 3.801 3.960 0.007 0.000 0.217 245 G HA3 -0.163 3.801 3.960 0.007 0.000 0.217 245 G C 1.469 176.506 174.900 0.228 0.000 1.158 245 G CA 1.040 46.331 45.100 0.318 0.000 0.771 245 G HN 0.427 nan 8.290 nan 0.000 0.545 246 M N 0.922 120.543 119.600 0.034 0.000 2.156 246 M HA 0.023 4.507 4.480 0.007 0.000 0.264 246 M C 2.026 178.335 176.300 0.015 0.000 1.067 246 M CA 0.923 56.185 55.300 -0.063 0.000 1.131 246 M CB -1.034 31.398 32.600 -0.279 0.000 1.368 246 M HN 0.082 nan 8.290 nan 0.000 0.416 247 D N 0.188 120.630 120.400 0.070 0.000 2.123 247 D HA -0.169 4.475 4.640 0.007 0.000 0.196 247 D C 1.788 178.129 176.300 0.069 0.000 0.992 247 D CA 1.047 55.095 54.000 0.080 0.000 0.833 247 D CB -0.486 40.376 40.800 0.104 0.000 0.954 247 D HN 0.296 nan 8.370 nan 0.000 0.455 248 F N 1.264 121.219 119.950 0.009 0.000 2.069 248 F HA -0.164 4.367 4.527 0.006 0.000 0.298 248 F C 2.159 177.903 175.800 -0.094 0.000 1.113 248 F CA 1.320 59.321 58.000 0.002 0.000 1.214 248 F CB -0.385 38.641 39.000 0.042 0.000 0.978 248 F HN -0.104 nan 8.300 nan 0.000 0.474 249 L N 0.083 121.227 121.223 -0.133 0.000 2.042 249 L HA -0.231 4.113 4.340 0.007 0.000 0.210 249 L C 2.747 179.394 176.870 -0.372 0.000 1.076 249 L CA 1.679 56.286 54.840 -0.387 0.000 0.749 249 L CB -0.743 41.062 42.059 -0.423 0.000 0.893 249 L HN 0.165 nan 8.230 nan 0.000 0.432 250 R N 0.074 120.440 120.500 -0.225 0.000 2.096 250 R HA -0.172 4.172 4.340 0.007 0.000 0.235 250 R C 1.035 177.224 176.300 -0.185 0.000 1.127 250 R CA 1.850 57.852 56.100 -0.164 0.000 0.968 250 R CB 0.041 30.306 30.300 -0.059 0.000 0.861 250 R HN 0.368 nan 8.270 nan 0.000 0.440 251 D N -1.133 119.134 120.400 -0.222 0.000 2.407 251 D HA 0.072 4.716 4.640 0.007 0.000 0.208 251 D C 0.028 176.156 176.300 -0.287 0.000 1.083 251 D CA 0.246 54.127 54.000 -0.199 0.000 0.844 251 D CB 0.459 41.186 40.800 -0.122 0.000 0.967 251 D HN 0.200 nan 8.370 nan 0.000 0.506 252 N N 0.229 118.642 118.700 -0.479 0.000 2.377 252 N HA 0.100 4.844 4.740 0.007 0.000 0.259 252 N C 1.387 176.601 175.510 -0.494 0.000 1.332 252 N CA -0.041 52.675 53.050 -0.557 0.000 0.877 252 N CB 1.627 39.496 38.487 -1.029 0.000 1.299 252 N HN 0.026 nan 8.380 nan 0.000 0.501 253 G N 2.602 111.158 108.800 -0.406 0.000 2.459 253 G HA2 -0.177 3.787 3.960 0.007 0.000 0.217 253 G HA3 -0.177 3.787 3.960 0.007 0.000 0.217 253 G C -0.762 173.954 174.900 -0.306 0.000 1.183 253 G CA 0.892 45.748 45.100 -0.408 0.000 0.776 253 G HN 0.234 nan 8.290 nan 0.000 0.552 254 P HA -0.083 nan 4.420 nan 0.000 0.216 254 P C 2.159 179.399 177.300 -0.101 0.000 1.150 254 P CA 2.012 65.037 63.100 -0.125 0.000 0.843 254 P CB -0.162 31.485 31.700 -0.088 0.000 0.787 255 A N -0.592 122.168 122.820 -0.101 0.000 1.972 255 A HA -0.134 4.190 4.320 0.007 0.000 0.219 255 A C 2.016 179.611 177.584 0.019 0.000 1.169 255 A CA 2.238 54.257 52.037 -0.031 0.000 0.635 255 A CB -1.457 17.535 19.000 -0.015 0.000 0.810 255 A HN 0.247 nan 8.150 nan 0.000 0.446 256 V N -5.122 114.783 119.914 -0.015 0.000 3.528 256 V HA 0.581 4.705 4.120 0.007 0.000 0.294 256 V C 1.191 177.324 176.094 0.065 0.000 1.404 256 V CA 0.682 63.046 62.300 0.106 0.000 1.065 256 V CB -0.523 31.450 31.823 0.249 0.000 0.904 256 V HN 1.521 nan 8.190 nan 0.000 0.435 257 G N -0.118 108.605 108.800 -0.128 0.000 2.132 257 G HA2 -0.267 3.697 3.960 0.007 0.000 0.228 257 G HA3 -0.267 3.697 3.960 0.007 0.000 0.228 257 G C 0.111 174.666 174.900 -0.575 0.000 1.000 257 G CA 0.050 45.020 45.100 -0.217 0.000 0.693 257 G HN 1.026 nan 8.290 nan 0.000 0.515 258 C N 1.518 120.293 119.300 -0.875 0.000 2.203 258 C HA 0.675 5.139 4.460 0.007 0.000 0.325 258 C C 1.889 176.465 174.990 -0.690 0.000 1.156 258 C CA -0.889 57.333 59.018 -1.326 0.000 1.597 258 C CB -1.302 25.435 27.740 -1.671 0.000 2.148 258 C HN 0.365 nan 8.230 nan 0.000 0.472 259 Y N 3.136 123.166 120.300 -0.450 0.000 2.224 259 Y HA 0.048 4.602 4.550 0.006 0.000 0.289 259 Y C 1.833 177.539 175.900 -0.323 0.000 1.146 259 Y CA 1.630 59.544 58.100 -0.310 0.000 1.182 259 Y CB -0.232 38.085 38.460 -0.239 0.000 0.983 259 Y HN 0.670 nan 8.280 nan 0.000 0.524 260 S N -0.586 115.014 115.700 -0.167 0.000 2.566 260 S HA 0.469 4.943 4.470 0.007 0.000 0.273 260 S C -1.610 172.889 174.600 -0.168 0.000 1.157 260 S CA -0.855 57.247 58.200 -0.163 0.000 0.938 260 S CB 0.944 64.047 63.200 -0.162 0.000 1.087 260 S HN 0.247 nan 8.310 nan 0.000 0.474 261 N N 2.420 121.020 118.700 -0.168 0.000 2.461 261 N HA 0.498 5.242 4.740 0.007 0.000 0.284 261 N C -1.285 174.180 175.510 -0.075 0.000 1.049 261 N CA -0.479 52.488 53.050 -0.139 0.000 0.889 261 N CB 1.144 39.502 38.487 -0.216 0.000 1.365 261 N HN 0.583 nan 8.380 nan 0.000 0.499 262 R N 2.336 122.798 120.500 -0.064 0.000 2.494 262 R HA 0.441 4.785 4.340 0.007 0.000 0.305 262 R C -1.364 174.929 176.300 -0.011 0.000 0.959 262 R CA -0.762 55.228 56.100 -0.182 0.000 0.864 262 R CB 1.586 31.656 30.300 -0.383 0.000 1.159 262 R HN 0.390 nan 8.270 nan 0.000 0.446 263 F N 4.617 124.459 119.950 -0.180 0.000 2.382 263 F HA 0.348 4.879 4.527 0.007 0.000 0.361 263 F C -0.591 175.172 175.800 -0.062 0.000 1.109 263 F CA -1.135 56.828 58.000 -0.062 0.000 1.031 263 F CB 1.017 40.031 39.000 0.023 0.000 1.234 263 F HN 0.248 nan 8.300 nan 0.000 0.445 264 V N 3.711 123.430 119.914 -0.324 0.000 2.815 264 V HA 0.766 4.890 4.120 0.007 0.000 0.314 264 V C -1.012 174.880 176.094 -0.338 0.000 1.064 264 V CA -0.974 61.144 62.300 -0.304 0.000 0.952 264 V CB 1.921 33.562 31.823 -0.305 0.000 1.020 264 V HN 0.777 nan 8.190 nan 0.000 0.439 265 R N 2.506 122.927 120.500 -0.132 0.000 2.534 265 R HA 0.507 4.851 4.340 0.007 0.000 0.301 265 R C -0.371 176.005 176.300 0.128 0.000 0.961 265 R CA -0.281 55.795 56.100 -0.039 0.000 0.871 265 R CB 1.170 31.383 30.300 -0.146 0.000 1.170 265 R HN 0.951 nan 8.270 nan 0.000 0.446 266 N N 2.971 121.752 118.700 0.135 0.000 2.479 266 N HA 0.240 4.984 4.740 0.007 0.000 0.257 266 N C -0.417 175.235 175.510 0.237 0.000 1.232 266 N CA 0.299 53.459 53.050 0.184 0.000 0.920 266 N CB 0.529 39.119 38.487 0.170 0.000 1.105 266 N HN 0.521 nan 8.380 nan 0.000 0.444 267 I N -2.506 118.186 120.570 0.203 0.000 3.002 267 I HA 0.596 4.770 4.170 0.007 0.000 0.310 267 I C -0.591 175.575 176.117 0.082 0.000 1.087 267 I CA -1.270 60.119 61.300 0.149 0.000 1.017 267 I CB 1.972 40.042 38.000 0.117 0.000 1.226 267 I HN 0.383 nan 8.210 nan 0.000 0.443 268 D N 2.496 122.917 120.400 0.034 0.000 2.478 268 D HA 0.140 4.784 4.640 0.007 0.000 0.269 268 D C 0.780 177.084 176.300 0.008 0.000 1.232 268 D CA -0.491 53.519 54.000 0.017 0.000 1.059 268 D CB 0.904 41.703 40.800 -0.002 0.000 1.104 268 D HN 0.634 nan 8.370 nan 0.000 0.566 269 I N -0.310 120.261 120.570 0.003 0.000 2.700 269 I HA -0.167 4.007 4.170 0.007 0.000 0.261 269 I C 0.723 176.826 176.117 -0.023 0.000 1.219 269 I CA 1.324 62.619 61.300 -0.007 0.000 1.463 269 I CB -0.359 37.637 38.000 -0.007 0.000 1.092 269 I HN 0.269 nan 8.210 nan 0.000 0.452 270 D N -0.116 120.264 120.400 -0.033 0.000 2.360 270 D HA 0.200 4.844 4.640 0.007 0.000 0.210 270 D C 1.759 178.011 176.300 -0.079 0.000 1.047 270 D CA 0.956 54.925 54.000 -0.051 0.000 0.854 270 D CB 0.443 41.213 40.800 -0.050 0.000 0.936 270 D HN 0.410 nan 8.370 nan 0.000 0.514 271 G N 1.329 110.077 108.800 -0.087 0.000 2.176 271 G HA2 -0.233 3.731 3.960 0.007 0.000 0.232 271 G HA3 -0.233 3.731 3.960 0.007 0.000 0.232 271 G C 0.160 174.873 174.900 -0.311 0.000 0.986 271 G CA -0.471 44.534 45.100 -0.158 0.000 0.643 271 G HN 0.174 nan 8.290 nan 0.000 0.522 272 N N 0.600 119.170 118.700 -0.217 0.000 2.513 272 N HA 0.423 5.167 4.740 0.007 0.000 0.268 272 N C 0.095 175.513 175.510 -0.153 0.000 1.180 272 N CA 0.140 53.049 53.050 -0.235 0.000 0.948 272 N CB 0.356 38.781 38.487 -0.102 0.000 1.083 272 N HN 0.048 nan 8.380 nan 0.000 0.455 273 F N 1.192 121.144 119.950 0.002 0.000 2.471 273 F HA 0.252 4.783 4.527 0.007 0.000 0.353 273 F C 1.040 176.837 175.800 -0.005 0.000 1.113 273 F CA -0.290 57.721 58.000 0.018 0.000 1.262 273 F CB 0.287 39.317 39.000 0.051 0.000 1.146 273 F HN 0.100 nan 8.300 nan 0.000 0.578 274 L N 2.169 123.509 121.223 0.195 0.000 2.313 274 L HA 0.393 4.737 4.340 0.007 0.000 0.268 274 L C -0.072 176.704 176.870 -0.156 0.000 1.010 274 L CA -0.969 53.876 54.840 0.007 0.000 0.814 274 L CB 1.269 43.321 42.059 -0.011 0.000 1.304 274 L HN 0.377 nan 8.230 nan 0.000 0.441 275 D N 2.764 122.911 120.400 -0.422 0.000 3.085 275 D HA 0.409 5.053 4.640 0.007 0.000 0.243 275 D C -0.771 174.663 176.300 -1.444 0.000 1.232 275 D CA 0.318 53.612 54.000 -1.177 0.000 0.913 275 D CB -0.027 40.019 40.800 -1.256 0.000 1.108 275 D HN 0.088 nan 8.370 nan 0.000 0.468 276 L N 0.124 120.924 121.223 -0.707 0.000 2.445 276 L HA 0.412 4.756 4.340 0.007 0.000 0.262 276 L C -0.036 176.912 176.870 0.130 0.000 0.974 276 L CA -0.573 54.139 54.840 -0.213 0.000 0.822 276 L CB 2.263 44.312 42.059 -0.016 0.000 1.339 276 L HN -0.091 nan 8.230 nan 0.000 0.409 277 S N 0.563 116.507 115.700 0.406 0.000 2.618 277 S HA 0.945 5.419 4.470 0.007 0.000 0.277 277 S C -1.380 173.552 174.600 0.554 0.000 1.138 277 S CA -0.809 57.611 58.200 0.368 0.000 0.844 277 S CB 2.173 65.584 63.200 0.352 0.000 1.127 277 S HN 0.638 nan 8.310 nan 0.000 0.474 278 Y N -1.257 119.228 120.300 0.308 0.000 2.604 278 Y HA 0.553 5.107 4.550 0.007 0.000 0.331 278 Y C -0.987 175.164 175.900 0.420 0.000 1.158 278 Y CA -1.144 57.176 58.100 0.367 0.000 1.056 278 Y CB 0.721 39.372 38.460 0.319 0.000 1.330 278 Y HN 0.850 nan 8.280 nan 0.000 0.457 279 N N 2.061 121.105 118.700 0.574 0.000 2.488 279 N HA 0.383 5.127 4.740 0.007 0.000 0.274 279 N C -1.294 174.444 175.510 0.379 0.000 1.111 279 N CA -0.258 53.034 53.050 0.403 0.000 0.974 279 N CB 0.609 39.248 38.487 0.254 0.000 1.089 279 N HN 0.711 nan 8.380 nan 0.000 0.465 280 I N 2.383 123.098 120.570 0.242 0.000 2.330 280 I HA 0.339 4.513 4.170 0.007 0.000 0.289 280 I C 0.461 176.617 176.117 0.066 0.000 1.001 280 I CA -0.617 60.778 61.300 0.159 0.000 1.193 280 I CB 1.768 39.814 38.000 0.076 0.000 1.345 280 I HN 0.520 nan 8.210 nan 0.000 0.461 281 G N 4.374 113.205 108.800 0.051 0.000 2.702 281 G HA2 0.530 4.494 3.960 0.007 0.000 0.295 281 G HA3 0.530 4.494 3.960 0.007 0.000 0.295 281 G C -1.338 173.611 174.900 0.082 0.000 1.446 281 G CA -0.447 44.703 45.100 0.084 0.000 0.983 281 G HN 0.550 nan 8.290 nan 0.000 0.520 282 H N 0.923 119.986 119.070 -0.011 0.000 2.552 282 H HA 0.499 5.059 4.556 0.006 0.000 0.311 282 H C -0.970 174.272 175.328 -0.143 0.000 1.071 282 H CA -0.001 56.090 56.048 0.072 0.000 1.307 282 H CB 1.131 30.918 29.762 0.042 0.000 1.416 282 H HN 0.561 nan 8.280 nan 0.000 0.464 283 W N 0.969 122.276 121.300 0.011 0.000 2.689 283 W HA 0.504 5.168 4.660 0.006 0.000 0.340 283 W C 0.858 177.215 176.519 -0.270 0.000 1.060 283 W CA -0.794 56.438 57.345 -0.187 0.000 1.218 283 W CB 1.388 30.765 29.460 -0.137 0.000 1.410 283 W HN 0.722 nan 8.180 nan 0.000 0.528 284 A N 1.478 124.077 122.820 -0.368 0.000 2.067 284 A HA 0.107 4.431 4.320 0.007 0.000 0.219 284 A C 0.569 178.256 177.584 0.173 0.000 1.158 284 A CA 1.636 53.537 52.037 -0.227 0.000 0.661 284 A CB -0.499 18.276 19.000 -0.376 0.000 0.801 284 A HN 0.549 nan 8.150 nan 0.000 0.452 285 S N -3.203 112.586 115.700 0.149 0.000 2.547 285 S HA 0.434 4.908 4.470 0.007 0.000 0.270 285 S C 0.108 174.739 174.600 0.052 0.000 1.150 285 S CA -0.152 58.119 58.200 0.119 0.000 0.850 285 S CB 0.719 63.968 63.200 0.082 0.000 1.118 285 S HN 0.466 nan 8.310 nan 0.000 0.461 286 L N 1.756 122.962 121.223 -0.028 0.000 2.042 286 L HA -0.091 4.253 4.340 0.007 0.000 0.210 286 L C 2.216 179.014 176.870 -0.121 0.000 1.076 286 L CA 2.788 57.554 54.840 -0.123 0.000 0.749 286 L CB -0.886 41.049 42.059 -0.207 0.000 0.893 286 L HN 0.941 nan 8.230 nan 0.000 0.432 287 D N -1.662 118.703 120.400 -0.059 0.000 2.178 287 D HA -0.265 4.379 4.640 0.007 0.000 0.202 287 D C 1.863 178.136 176.300 -0.045 0.000 0.974 287 D CA 1.245 55.219 54.000 -0.044 0.000 0.841 287 D CB -0.420 40.370 40.800 -0.016 0.000 0.953 287 D HN 0.552 nan 8.370 nan 0.000 0.478 288 Q N -0.190 119.610 119.800 0.001 0.000 2.124 288 Q HA -0.090 4.254 4.340 0.007 0.000 0.202 288 Q C 2.302 178.234 176.000 -0.115 0.000 0.977 288 Q CA 0.711 56.558 55.803 0.073 0.000 0.850 288 Q CB -0.114 28.764 28.738 0.234 0.000 0.901 288 Q HN 0.206 nan 8.270 nan 0.000 0.429 289 L N 1.177 122.110 121.223 -0.482 0.000 2.046 289 L HA -0.173 4.171 4.340 0.007 0.000 0.208 289 L C 1.744 178.329 176.870 -0.475 0.000 1.077 289 L CA 1.830 56.006 54.840 -1.108 0.000 0.747 289 L CB -0.352 41.003 42.059 -1.174 0.000 0.896 289 L HN 0.148 nan 8.230 nan 0.000 0.432 290 E N -0.823 119.224 120.200 -0.255 0.000 2.038 290 E HA -0.236 4.118 4.350 0.007 0.000 0.195 290 E C 2.209 178.726 176.600 -0.139 0.000 1.000 290 E CA 1.213 57.537 56.400 -0.127 0.000 0.803 290 E CB -0.129 29.536 29.700 -0.058 0.000 0.750 290 E HN 0.377 nan 8.360 nan 0.000 0.448 291 R N 0.136 120.576 120.500 -0.100 0.000 2.083 291 R HA -0.179 4.165 4.340 0.007 0.000 0.237 291 R C 1.952 178.202 176.300 -0.084 0.000 1.137 291 R CA 1.309 57.358 56.100 -0.086 0.000 0.951 291 R CB -1.046 29.250 30.300 -0.006 0.000 0.851 291 R HN 0.389 nan 8.270 nan 0.000 0.434 292 W N 2.259 123.457 121.300 -0.168 0.000 2.354 292 W HA -0.241 4.422 4.660 0.006 0.000 0.315 292 W C 2.508 178.910 176.519 -0.195 0.000 1.206 292 W CA 2.497 59.785 57.345 -0.095 0.000 1.290 292 W CB -0.437 29.038 29.460 0.025 0.000 1.152 292 W HN 0.219 nan 8.180 nan 0.000 0.489 293 S N 0.436 115.999 115.700 -0.228 0.000 2.383 293 S HA -0.316 4.158 4.470 0.007 0.000 0.229 293 S C 1.590 175.796 174.600 -0.657 0.000 1.030 293 S CA 1.616 59.495 58.200 -0.534 0.000 1.002 293 S CB -1.099 61.917 63.200 -0.306 0.000 0.829 293 S HN 0.683 nan 8.310 nan 0.000 0.467 294 E N 1.220 120.908 120.200 -0.853 0.000 2.489 294 E HA 0.080 4.434 4.350 0.007 0.000 0.193 294 E C 1.508 177.520 176.600 -0.980 0.000 1.057 294 E CA 0.764 56.240 56.400 -1.541 0.000 0.866 294 E CB -0.020 28.907 29.700 -1.288 0.000 0.916 294 E HN 0.719 nan 8.360 nan 0.000 0.500 295 S N -0.933 114.384 115.700 -0.639 0.000 2.691 295 S HA 0.019 4.493 4.470 0.007 0.000 0.258 295 S C 0.640 174.996 174.600 -0.407 0.000 1.078 295 S CA -0.558 57.374 58.200 -0.447 0.000 1.000 295 S CB -0.421 62.597 63.200 -0.303 0.000 0.942 295 S HN 0.323 nan 8.310 nan 0.000 0.521 296 H N 4.374 123.066 119.070 -0.630 0.000 2.764 296 H HA 0.245 4.805 4.556 0.007 0.000 0.341 296 H C -1.745 173.305 175.328 -0.465 0.000 1.072 296 H CA -0.848 54.821 56.048 -0.631 0.000 1.444 296 H CB 1.686 30.821 29.762 -1.045 0.000 1.458 296 H HN 0.155 nan 8.280 nan 0.000 0.572 297 P HA -0.165 nan 4.420 nan 0.000 0.218 297 P C 1.414 178.622 177.300 -0.154 0.000 1.149 297 P CA 1.648 64.553 63.100 -0.326 0.000 0.817 297 P CB 0.076 31.566 31.700 -0.351 0.000 0.785 298 T N -1.685 112.861 114.554 -0.014 0.000 2.516 298 T HA -0.301 4.053 4.350 0.007 0.000 0.261 298 T C 1.990 176.729 174.700 0.066 0.000 1.130 298 T CA 1.569 63.753 62.100 0.140 0.000 1.193 298 T CB -1.927 67.164 68.868 0.371 0.000 0.864 298 T HN 0.169 nan 8.240 nan 0.000 0.410 299 H N 1.467 120.443 119.070 -0.156 0.000 2.353 299 H HA 0.029 4.589 4.556 0.007 0.000 0.300 299 H C 2.431 177.775 175.328 0.026 0.000 1.090 299 H CA 1.621 57.595 56.048 -0.124 0.000 1.327 299 H CB -0.311 29.164 29.762 -0.478 0.000 1.383 299 H HN 0.367 nan 8.280 nan 0.000 0.508 300 L N 0.299 121.460 121.223 -0.103 0.000 2.079 300 L HA -0.197 4.147 4.340 0.007 0.000 0.210 300 L C 2.970 179.882 176.870 0.070 0.000 1.081 300 L CA 1.435 56.259 54.840 -0.027 0.000 0.752 300 L CB -0.305 41.688 42.059 -0.111 0.000 0.896 300 L HN 0.171 nan 8.230 nan 0.000 0.433 301 R N 0.900 121.408 120.500 0.014 0.000 2.075 301 R HA -0.150 4.194 4.340 0.007 0.000 0.232 301 R C 2.200 178.533 176.300 0.056 0.000 1.126 301 R CA 1.505 57.625 56.100 0.032 0.000 0.963 301 R CB -0.459 29.846 30.300 0.008 0.000 0.858 301 R HN 0.478 nan 8.270 nan 0.000 0.435 302 I N -1.775 118.822 120.570 0.045 0.000 2.226 302 I HA -0.172 4.002 4.170 0.007 0.000 0.245 302 I C 2.123 178.302 176.117 0.103 0.000 1.100 302 I CA 1.437 62.778 61.300 0.067 0.000 1.374 302 I CB -0.778 37.264 38.000 0.070 0.000 1.057 302 I HN 0.053 nan 8.210 nan 0.000 0.413 303 F N 2.264 122.143 119.950 -0.118 0.000 2.065 303 F HA -0.302 4.229 4.527 0.007 0.000 0.298 303 F C 2.797 178.675 175.800 0.129 0.000 1.112 303 F CA 2.557 60.550 58.000 -0.012 0.000 1.212 303 F CB -0.664 38.305 39.000 -0.052 0.000 0.975 303 F HN 0.122 nan 8.300 nan 0.000 0.476 304 T N -1.152 113.451 114.554 0.082 0.000 2.788 304 T HA -0.170 4.184 4.350 0.007 0.000 0.268 304 T C 1.917 176.621 174.700 0.006 0.000 1.044 304 T CA 2.268 64.348 62.100 -0.034 0.000 1.139 304 T CB -0.638 68.260 68.868 0.049 0.000 0.867 304 T HN 0.434 nan 8.240 nan 0.000 0.454 305 T N 1.246 115.830 114.554 0.051 0.000 2.708 305 T HA -0.027 4.327 4.350 0.007 0.000 0.266 305 T C 1.380 176.112 174.700 0.053 0.000 1.037 305 T CA 1.454 63.585 62.100 0.053 0.000 1.146 305 T CB -0.632 68.280 68.868 0.073 0.000 0.865 305 T HN 0.465 nan 8.240 nan 0.000 0.435 306 F N 1.265 121.178 119.950 -0.062 0.000 2.069 306 F HA -0.090 4.441 4.527 0.007 0.000 0.298 306 F C 1.802 177.433 175.800 -0.281 0.000 1.113 306 F CA 1.030 58.940 58.000 -0.150 0.000 1.214 306 F CB -0.638 38.266 39.000 -0.160 0.000 0.978 306 F HN 0.061 nan 8.300 nan 0.000 0.474 307 F N 0.578 120.265 119.950 -0.438 0.000 2.192 307 F HA -0.221 4.310 4.527 0.006 0.000 0.301 307 F C 2.719 178.288 175.800 -0.384 0.000 1.079 307 F CA 1.957 59.656 58.000 -0.503 0.000 1.303 307 F CB -0.669 38.118 39.000 -0.355 0.000 1.024 307 F HN -0.050 nan 8.300 nan 0.000 0.494 308 R N 0.091 120.527 120.500 -0.108 0.000 2.100 308 R HA -0.059 4.285 4.340 0.007 0.000 0.220 308 R C 2.114 178.311 176.300 -0.172 0.000 1.091 308 R CA 1.492 57.534 56.100 -0.096 0.000 0.986 308 R CB -0.071 30.205 30.300 -0.041 0.000 0.888 308 R HN 0.308 nan 8.270 nan 0.000 0.444 309 V N -2.906 116.855 119.914 -0.255 0.000 2.492 309 V HA 0.219 4.343 4.120 0.007 0.000 0.241 309 V C 2.202 178.047 176.094 -0.414 0.000 1.041 309 V CA 0.948 63.097 62.300 -0.251 0.000 1.057 309 V CB -0.958 30.773 31.823 -0.154 0.000 0.711 309 V HN 0.235 nan 8.190 nan 0.000 0.468 310 A N 1.523 123.834 122.820 -0.850 0.000 1.962 310 A HA -0.421 3.903 4.320 0.007 0.000 0.239 310 A C 2.474 179.784 177.584 -0.457 0.000 1.810 310 A CA 4.281 55.669 52.037 -1.081 0.000 0.738 310 A CB -1.609 16.391 19.000 -1.667 0.000 0.839 310 A HN 1.367 nan 8.150 nan 0.000 0.533 311 A N -1.719 120.907 122.820 -0.322 0.000 1.883 311 A HA 0.143 4.467 4.320 0.007 0.000 0.217 311 A C 2.464 179.996 177.584 -0.088 0.000 1.186 311 A CA 2.280 54.228 52.037 -0.147 0.000 0.624 311 A CB -1.268 17.667 19.000 -0.109 0.000 0.822 311 A HN 1.248 nan 8.150 nan 0.000 0.444 312 G N -1.107 107.636 108.800 -0.095 0.000 2.777 312 G HA2 0.305 4.269 3.960 0.007 0.000 0.211 312 G HA3 0.305 4.269 3.960 0.007 0.000 0.211 312 G C 0.557 175.443 174.900 -0.023 0.000 1.149 312 G CA -0.345 44.728 45.100 -0.045 0.000 0.785 312 G HN 0.391 nan 8.290 nan 0.000 0.536 313 L N 2.213 123.411 121.223 -0.042 0.000 2.628 313 L HA 0.069 4.413 4.340 0.007 0.000 0.274 313 L C 1.665 178.565 176.870 0.050 0.000 1.209 313 L CA 0.212 55.062 54.840 0.017 0.000 0.930 313 L CB 1.076 43.155 42.059 0.033 0.000 1.183 313 L HN 0.302 nan 8.230 nan 0.000 0.492 314 S N 1.227 116.958 115.700 0.052 0.000 2.741 314 S HA 0.141 4.615 4.470 0.007 0.000 0.245 314 S C 1.235 175.856 174.600 0.036 0.000 1.083 314 S CA -0.452 57.774 58.200 0.042 0.000 0.873 314 S CB 0.457 63.673 63.200 0.027 0.000 0.814 314 S HN 0.657 nan 8.310 nan 0.000 0.476 315 K N -0.090 120.334 120.400 0.040 0.000 2.493 315 K HA 0.432 4.756 4.320 0.007 0.000 0.201 315 K C 0.008 176.616 176.600 0.014 0.000 1.355 315 K CA -0.250 56.044 56.287 0.013 0.000 0.953 315 K CB 0.050 32.557 32.500 0.012 0.000 1.316 315 K HN 0.236 nan 8.250 nan 0.000 0.522 316 L N 2.381 123.643 121.223 0.066 0.000 2.536 316 L HA -0.044 4.300 4.340 0.007 0.000 0.294 316 L C -0.679 176.244 176.870 0.088 0.000 1.257 316 L CA 1.001 55.894 54.840 0.087 0.000 0.850 316 L CB 0.316 42.456 42.059 0.135 0.000 1.105 316 L HN 0.047 nan 8.230 nan 0.000 0.517 317 R N 5.223 125.764 120.500 0.069 0.000 2.500 317 R HA 0.587 4.931 4.340 0.007 0.000 0.299 317 R C -1.496 175.031 176.300 0.380 0.000 1.038 317 R CA -0.485 55.653 56.100 0.063 0.000 0.903 317 R CB 1.077 31.042 30.300 -0.559 0.000 1.177 317 R HN 0.575 nan 8.270 nan 0.000 0.455 318 L N 4.264 125.846 121.223 0.599 0.000 2.362 318 L HA 0.684 5.028 4.340 0.007 0.000 0.271 318 L C -0.903 176.299 176.870 0.552 0.000 1.002 318 L CA -1.119 54.002 54.840 0.469 0.000 0.818 318 L CB 1.313 43.473 42.059 0.167 0.000 1.298 318 L HN 0.602 nan 8.230 nan 0.000 0.420 319 Y N -0.013 120.419 120.300 0.220 0.000 2.713 319 Y HA 0.660 5.214 4.550 0.006 0.000 0.335 319 Y C -1.202 174.709 175.900 0.018 0.000 1.222 319 Y CA -1.253 56.859 58.100 0.020 0.000 1.061 319 Y CB 1.197 39.785 38.460 0.212 0.000 1.314 319 Y HN 0.663 nan 8.280 nan 0.000 0.453 320 H N -0.566 118.385 119.070 -0.197 0.000 3.008 320 H HA 0.725 5.285 4.556 0.007 0.000 0.354 320 H C -1.912 173.358 175.328 -0.097 0.000 1.252 320 H CA -0.958 54.968 56.048 -0.205 0.000 1.117 320 H CB 3.052 32.735 29.762 -0.133 0.000 1.857 320 H HN 0.906 nan 8.280 nan 0.000 0.547 321 E N 1.713 122.045 120.200 0.221 0.000 2.248 321 E HA 0.547 4.901 4.350 0.007 0.000 0.267 321 E C -1.568 175.052 176.600 0.032 0.000 0.877 321 E CA -1.128 55.364 56.400 0.153 0.000 0.759 321 E CB 3.079 32.886 29.700 0.178 0.000 1.182 321 E HN 0.342 nan 8.360 nan 0.000 0.418 322 V N 1.761 121.660 119.914 -0.026 0.000 2.709 322 V HA 0.485 4.609 4.120 0.007 0.000 0.308 322 V C -0.573 175.597 176.094 0.127 0.000 1.062 322 V CA -0.719 61.577 62.300 -0.007 0.000 0.901 322 V CB 1.889 33.678 31.823 -0.056 0.000 1.003 322 V HN 0.808 nan 8.190 nan 0.000 0.425 323 S N 2.369 118.160 115.700 0.152 0.000 2.566 323 S HA 0.863 5.337 4.470 0.007 0.000 0.298 323 S C -0.404 174.022 174.600 -0.289 0.000 1.083 323 S CA -0.742 57.519 58.200 0.102 0.000 0.978 323 S CB 2.180 65.451 63.200 0.117 0.000 1.073 323 S HN 0.944 nan 8.310 nan 0.000 0.491 324 V N -0.464 119.268 119.914 -0.303 0.000 2.960 324 V HA 0.899 5.023 4.120 0.007 0.000 0.315 324 V C -1.608 174.140 176.094 -0.577 0.000 1.087 324 V CA -0.928 61.032 62.300 -0.568 0.000 0.982 324 V CB 1.146 32.805 31.823 -0.274 0.000 1.039 324 V HN 0.716 nan 8.190 nan 0.000 0.437 325 F N -0.323 119.720 119.950 0.154 0.000 2.578 325 F HA 0.604 5.135 4.527 0.006 0.000 0.311 325 F C -0.043 175.827 175.800 0.117 0.000 1.094 325 F CA -0.961 57.124 58.000 0.143 0.000 0.923 325 F CB 1.123 40.210 39.000 0.144 0.000 1.230 325 F HN 0.478 nan 8.300 nan 0.000 0.450 326 D N 0.925 121.499 120.400 0.289 0.000 2.419 326 D HA 0.228 4.872 4.640 0.007 0.000 0.236 326 D C 1.164 177.587 176.300 0.206 0.000 1.165 326 D CA 0.465 54.587 54.000 0.203 0.000 0.882 326 D CB 1.031 41.924 40.800 0.155 0.000 1.201 326 D HN 0.679 nan 8.370 nan 0.000 0.443 327 A N 2.013 124.936 122.820 0.172 0.000 1.917 327 A HA -0.199 4.125 4.320 0.007 0.000 0.219 327 A C 1.977 179.630 177.584 0.116 0.000 1.182 327 A CA 2.388 54.520 52.037 0.159 0.000 0.633 327 A CB -0.704 18.387 19.000 0.152 0.000 0.819 327 A HN 0.597 nan 8.150 nan 0.000 0.448 328 A N -1.070 121.807 122.820 0.095 0.000 2.168 328 A HA 0.013 4.337 4.320 0.007 0.000 0.215 328 A C 0.931 178.533 177.584 0.030 0.000 1.152 328 A CA 1.284 53.357 52.037 0.060 0.000 0.716 328 A CB -0.199 18.835 19.000 0.057 0.000 0.794 328 A HN 0.369 nan 8.150 nan 0.000 0.465 329 D N 0.352 120.780 120.400 0.046 0.000 2.587 329 D HA 0.234 4.878 4.640 0.007 0.000 0.233 329 D C -0.260 175.963 176.300 -0.129 0.000 1.213 329 D CA 0.334 54.337 54.000 0.005 0.000 0.827 329 D CB 0.179 41.036 40.800 0.096 0.000 1.006 329 D HN 0.576 nan 8.370 nan 0.000 0.490 330 Q N 0.161 119.857 119.800 -0.173 0.000 2.379 330 Q HA 0.645 4.989 4.340 0.007 0.000 0.278 330 Q C -1.429 174.319 176.000 -0.421 0.000 1.068 330 Q CA -0.892 54.674 55.803 -0.396 0.000 0.816 330 Q CB 3.132 31.679 28.738 -0.319 0.000 1.387 330 Q HN -0.025 nan 8.270 nan 0.000 0.413 331 L N 1.708 122.534 121.223 -0.663 0.000 2.493 331 L HA 0.518 4.863 4.340 0.007 0.000 0.265 331 L C -2.202 174.278 176.870 -0.650 0.000 0.954 331 L CA -0.275 54.274 54.840 -0.484 0.000 0.844 331 L CB 1.750 43.671 42.059 -0.230 0.000 1.302 331 L HN 0.597 nan 8.230 nan 0.000 0.405 332 Y N 2.743 123.038 120.300 -0.008 0.000 2.376 332 Y HA 0.592 5.146 4.550 0.007 0.000 0.326 332 Y C -0.242 175.645 175.900 -0.022 0.000 0.970 332 Y CA -0.666 57.414 58.100 -0.034 0.000 1.248 332 Y CB 1.473 39.985 38.460 0.087 0.000 1.117 332 Y HN 0.465 nan 8.280 nan 0.000 0.476 333 E N 2.868 123.020 120.200 -0.081 0.000 2.195 333 E HA 0.533 4.887 4.350 0.007 0.000 0.271 333 E C -1.566 174.979 176.600 -0.093 0.000 0.923 333 E CA -1.050 55.411 56.400 0.103 0.000 0.790 333 E CB 2.091 31.982 29.700 0.319 0.000 1.155 333 E HN 0.493 nan 8.360 nan 0.000 0.402 334 Y N 0.997 121.526 120.300 0.381 0.000 2.477 334 Y HA 0.516 5.070 4.550 0.006 0.000 0.347 334 Y C -0.269 175.764 175.900 0.223 0.000 0.981 334 Y CA -0.884 57.419 58.100 0.338 0.000 1.033 334 Y CB 1.594 40.152 38.460 0.163 0.000 1.245 334 Y HN 0.320 nan 8.280 nan 0.000 0.455 335 I N 2.775 123.549 120.570 0.339 0.000 2.468 335 I HA 0.265 4.439 4.170 0.007 0.000 0.285 335 I C -0.587 175.634 176.117 0.173 0.000 1.039 335 I CA -0.906 60.483 61.300 0.148 0.000 1.074 335 I CB 1.531 39.520 38.000 -0.019 0.000 1.228 335 I HN 0.687 nan 8.210 nan 0.000 0.436 336 N N 2.565 121.327 118.700 0.103 0.000 2.708 336 N HA -0.157 4.587 4.740 0.007 0.000 0.249 336 N C -0.536 175.006 175.510 0.054 0.000 1.097 336 N CA 0.603 53.693 53.050 0.067 0.000 0.710 336 N CB -1.149 37.374 38.487 0.059 0.000 1.032 336 N HN 0.542 nan 8.380 nan 0.000 0.551 337 C N 0.378 119.711 119.300 0.055 0.000 2.382 337 C HA 0.402 4.866 4.460 0.007 0.000 0.363 337 C C 1.208 176.087 174.990 -0.185 0.000 1.213 337 C CA -0.918 58.062 59.018 -0.064 0.000 2.363 337 C CB 0.286 28.020 27.740 -0.009 0.000 2.397 337 C HN 0.570 nan 8.230 nan 0.000 0.573 338 H N 0.303 119.192 119.070 -0.302 0.000 2.771 338 H HA 0.193 4.754 4.556 0.007 0.000 0.364 338 H C -2.309 172.861 175.328 -0.265 0.000 1.133 338 H CA -1.391 54.457 56.048 -0.333 0.000 1.423 338 H CB -0.419 28.987 29.762 -0.592 0.000 1.425 338 H HN 0.315 nan 8.280 nan 0.000 0.606 339 P HA -0.059 nan 4.420 nan 0.000 0.223 339 P C 1.209 178.421 177.300 -0.147 0.000 1.144 339 P CA 1.957 64.984 63.100 -0.121 0.000 0.783 339 P CB 0.087 31.750 31.700 -0.061 0.000 0.771 340 G N -1.741 107.059 108.800 0.001 0.000 3.042 340 G HA2 -0.008 3.956 3.960 0.007 0.000 0.212 340 G HA3 -0.008 3.956 3.960 0.007 0.000 0.212 340 G C 0.202 174.972 174.900 -0.215 0.000 1.166 340 G CA 0.044 45.118 45.100 -0.043 0.000 0.767 340 G HN 0.161 nan 8.290 nan 0.000 0.546 341 T N 1.566 115.789 114.554 -0.551 0.000 2.799 341 T HA 0.447 4.801 4.350 0.007 0.000 0.296 341 T C 1.476 175.836 174.700 -0.565 0.000 0.947 341 T CA 0.526 62.247 62.100 -0.632 0.000 1.141 341 T CB 1.005 69.418 68.868 -0.759 0.000 0.891 341 T HN 0.670 nan 8.240 nan 0.000 0.533 342 G N 3.991 112.545 108.800 -0.410 0.000 2.660 342 G HA2 -0.328 3.636 3.960 0.007 0.000 0.321 342 G HA3 -0.328 3.636 3.960 0.007 0.000 0.321 342 G C 1.042 175.685 174.900 -0.428 0.000 1.246 342 G CA 0.483 45.359 45.100 -0.373 0.000 1.000 342 G HN 0.594 nan 8.290 nan 0.000 0.550 343 M N 0.900 120.230 119.600 -0.450 0.000 2.619 343 M HA 0.275 4.759 4.480 0.007 0.000 0.251 343 M C 2.594 178.601 176.300 -0.490 0.000 1.106 343 M CA 0.614 55.606 55.300 -0.513 0.000 1.086 343 M CB -0.928 31.333 32.600 -0.565 0.000 1.465 343 M HN 0.433 nan 8.290 nan 0.000 0.506 344 L N -0.858 119.985 121.223 -0.634 0.000 2.156 344 L HA -0.153 4.191 4.340 0.007 0.000 0.208 344 L C 2.674 179.341 176.870 -0.339 0.000 1.095 344 L CA 0.821 55.344 54.840 -0.528 0.000 0.770 344 L CB -0.559 41.097 42.059 -0.672 0.000 0.914 344 L HN 0.299 nan 8.230 nan 0.000 0.439 345 R N 0.369 120.682 120.500 -0.311 0.000 2.080 345 R HA -0.188 4.156 4.340 0.007 0.000 0.236 345 R C 1.198 177.393 176.300 -0.174 0.000 1.137 345 R CA 2.108 58.084 56.100 -0.207 0.000 0.943 345 R CB 0.019 30.213 30.300 -0.176 0.000 0.846 345 R HN 0.300 nan 8.270 nan 0.000 0.431 346 D N -0.678 119.600 120.400 -0.204 0.000 2.379 346 D HA 0.164 4.809 4.640 0.007 0.000 0.208 346 D C -0.323 175.850 176.300 -0.211 0.000 1.065 346 D CA 0.205 54.109 54.000 -0.160 0.000 0.848 346 D CB 0.610 41.376 40.800 -0.057 0.000 0.949 346 D HN 0.260 nan 8.370 nan 0.000 0.509 347 A N 1.055 123.720 122.820 -0.259 0.000 2.462 347 A HA 0.341 4.665 4.320 0.007 0.000 0.243 347 A C 0.621 178.127 177.584 -0.130 0.000 1.076 347 A CA -0.445 51.458 52.037 -0.223 0.000 0.773 347 A CB 0.292 19.171 19.000 -0.202 0.000 1.010 347 A HN 0.080 nan 8.150 nan 0.000 0.493 348 V N 2.195 122.042 119.914 -0.112 0.000 2.508 348 V HA 0.503 4.627 4.120 0.007 0.000 0.281 348 V C 0.676 176.797 176.094 0.046 0.000 1.041 348 V CA -0.037 62.230 62.300 -0.054 0.000 1.016 348 V CB -0.209 31.537 31.823 -0.129 0.000 0.984 348 V HN 1.107 nan 8.190 nan 0.000 0.478 349 T N 2.120 116.713 114.554 0.065 0.000 2.766 349 T HA 0.406 4.760 4.350 0.007 0.000 0.295 349 T C 1.101 175.876 174.700 0.126 0.000 1.024 349 T CA -0.127 62.015 62.100 0.071 0.000 1.018 349 T CB 0.848 69.729 68.868 0.022 0.000 1.002 349 T HN 0.524 nan 8.240 nan 0.000 0.532 350 I N 0.972 121.575 120.570 0.055 0.000 2.361 350 I HA -0.101 4.073 4.170 0.007 0.000 0.251 350 I C 2.870 178.942 176.117 -0.075 0.000 1.133 350 I CA 1.474 62.762 61.300 -0.019 0.000 1.413 350 I CB -0.662 37.327 38.000 -0.018 0.000 1.073 350 I HN 0.886 nan 8.210 nan 0.000 0.424 351 A N 0.311 123.116 122.820 -0.025 0.000 1.897 351 A HA -0.188 4.136 4.320 0.007 0.000 0.215 351 A C 2.166 179.744 177.584 -0.011 0.000 1.181 351 A CA 1.333 53.353 52.037 -0.028 0.000 0.620 351 A CB -0.508 18.485 19.000 -0.012 0.000 0.821 351 A HN 0.384 nan 8.150 nan 0.000 0.443 352 E N -0.813 119.411 120.200 0.040 0.000 2.209 352 E HA -0.149 4.205 4.350 0.007 0.000 0.196 352 E C 0.673 177.350 176.600 0.129 0.000 0.993 352 E CA 1.363 57.808 56.400 0.075 0.000 0.819 352 E CB -0.198 29.552 29.700 0.083 0.000 0.745 352 E HN 1.011 nan 8.360 nan 0.000 0.477 353 H N 0.000 119.068 119.070 -0.004 0.000 2.539 353 H HA 0.000 4.560 4.556 0.006 0.000 0.296 353 H CA 0.000 56.048 56.048 0.000 0.000 1.023 353 H CB 0.000 29.763 29.762 0.002 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496