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 1p2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL XXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.153 174.090 0.105 0.000 1.270 1 c CA 0.000 56.399 56.329 0.117 0.000 1.963 1 c CB 0.000 42.551 42.510 0.068 0.000 2.134 2 G N 0.154 109.009 108.800 0.091 0.000 2.175 2 G HA2 -0.100 3.862 3.960 0.003 0.000 0.265 2 G HA3 -0.100 3.862 3.960 0.003 0.000 0.265 2 G C -0.150 174.994 174.900 0.406 0.000 0.979 2 G CA 0.549 45.729 45.100 0.134 0.000 0.663 2 G HN 2.002 nan 8.290 nan 0.000 0.533 3 V N 1.774 121.906 119.914 0.363 0.000 2.305 3 V HA 0.391 4.513 4.120 0.003 0.000 0.275 3 V C -1.843 174.397 176.094 0.244 0.000 1.020 3 V CA -1.492 60.983 62.300 0.292 0.000 0.811 3 V CB 1.651 33.566 31.823 0.153 0.000 1.031 3 V HN 0.144 nan 8.190 nan 0.000 0.439 4 P HA 0.236 nan 4.420 nan 0.000 0.271 4 P C 0.839 178.115 177.300 -0.039 0.000 1.216 4 P CA -0.072 63.023 63.100 -0.009 0.000 0.771 4 P CB 1.258 32.828 31.700 -0.216 0.000 0.864 5 A N 3.961 126.742 122.820 -0.065 0.000 1.969 5 A HA -0.043 4.279 4.320 0.003 0.000 0.218 5 A C 0.933 178.463 177.584 -0.091 0.000 1.169 5 A CA 1.068 53.071 52.037 -0.056 0.000 0.635 5 A CB -0.659 18.310 19.000 -0.053 0.000 0.810 5 A HN 0.562 nan 8.150 nan 0.000 0.445 6 I N 1.027 121.505 120.570 -0.152 0.000 2.354 6 I HA 0.158 4.330 4.170 0.003 0.000 0.286 6 I C -0.623 175.347 176.117 -0.246 0.000 1.007 6 I CA -0.701 60.486 61.300 -0.187 0.000 1.167 6 I CB 1.377 39.243 38.000 -0.223 0.000 1.320 6 I HN 0.150 nan 8.210 nan 0.000 0.458 7 Q N 7.697 127.386 119.800 -0.184 0.000 2.337 7 Q HA 0.225 4.567 4.340 0.003 0.000 0.270 7 Q C -2.126 173.702 176.000 -0.287 0.000 1.002 7 Q CA -1.268 54.421 55.803 -0.190 0.000 0.888 7 Q CB 0.627 29.311 28.738 -0.089 0.000 1.222 7 Q HN 0.371 nan 8.270 nan 0.000 0.400 8 P HA 0.168 nan 4.420 nan 0.000 0.276 8 P C -0.789 176.397 177.300 -0.190 0.000 1.244 8 P CA -0.441 62.365 63.100 -0.491 0.000 0.801 8 P CB 1.159 32.238 31.700 -1.035 0.000 1.006 9 V N 3.707 123.553 119.914 -0.113 0.000 2.378 9 V HA 0.344 4.465 4.120 0.003 0.000 0.288 9 V C -0.239 175.879 176.094 0.040 0.000 1.016 9 V CA -0.639 61.647 62.300 -0.024 0.000 0.840 9 V CB 0.230 32.034 31.823 -0.032 0.000 0.994 9 V HN 0.357 nan 8.190 nan 0.000 0.431 17 V N 5.908 125.829 119.914 0.011 0.000 2.498 17 V HA 0.295 4.417 4.120 0.003 0.000 0.279 17 V C 1.068 177.166 176.094 0.007 0.000 1.048 17 V CA 0.149 62.460 62.300 0.019 0.000 0.967 17 V CB 1.130 32.973 31.823 0.035 0.000 0.988 17 V HN 1.032 nan 8.190 nan 0.000 0.473 18 N N 2.173 120.877 118.700 0.007 0.000 2.776 18 N HA -0.155 4.587 4.740 0.003 0.000 0.250 18 N C 0.604 176.112 175.510 -0.003 0.000 1.112 18 N CA 0.349 53.401 53.050 0.004 0.000 0.733 18 N CB -0.559 37.931 38.487 0.005 0.000 1.097 18 N HN 0.927 nan 8.380 nan 0.000 0.558 19 G N -0.037 108.756 108.800 -0.012 0.000 2.641 19 G HA2 0.540 4.502 3.960 0.003 0.000 0.239 19 G HA3 0.540 4.502 3.960 0.003 0.000 0.239 19 G C -0.513 174.380 174.900 -0.012 0.000 1.402 19 G CA 0.029 45.116 45.100 -0.020 0.000 1.046 19 G HN 0.420 nan 8.290 nan 0.000 0.565 20 E N -0.514 119.678 120.200 -0.012 0.000 2.408 20 E HA 0.308 4.660 4.350 0.003 0.000 0.275 20 E C -1.114 175.491 176.600 0.009 0.000 0.935 20 E CA -0.810 55.593 56.400 0.005 0.000 0.775 20 E CB 1.714 31.425 29.700 0.020 0.000 1.277 20 E HN 0.491 nan 8.360 nan 0.000 0.455 21 E N 0.691 120.909 120.200 0.029 0.000 2.384 21 E HA 0.357 4.709 4.350 0.003 0.000 0.266 21 E C -0.630 176.034 176.600 0.106 0.000 1.012 21 E CA -0.178 56.261 56.400 0.065 0.000 0.901 21 E CB 0.723 30.482 29.700 0.098 0.000 0.967 21 E HN 0.559 nan 8.360 nan 0.000 0.435 22 A N 3.608 126.526 122.820 0.164 0.000 2.286 22 A HA 0.322 4.644 4.320 0.003 0.000 0.286 22 A C -0.409 177.223 177.584 0.080 0.000 1.097 22 A CA -0.695 51.444 52.037 0.170 0.000 0.821 22 A CB 1.014 20.180 19.000 0.277 0.000 1.076 22 A HN 0.506 nan 8.150 nan 0.000 0.490 23 V N 2.755 122.611 119.914 -0.096 0.000 2.572 23 V HA 0.136 4.258 4.120 0.003 0.000 0.291 23 V C -2.029 173.823 176.094 -0.405 0.000 1.039 23 V CA -0.794 61.358 62.300 -0.248 0.000 1.055 23 V CB 0.650 32.319 31.823 -0.257 0.000 0.969 23 V HN 0.733 nan 8.190 nan 0.000 0.482 24 P HA 0.102 nan 4.420 nan 0.000 0.258 24 P C 0.921 177.962 177.300 -0.432 0.000 1.172 24 P CA 1.553 64.091 63.100 -0.937 0.000 0.762 24 P CB 0.246 31.311 31.700 -1.059 0.000 0.764 25 G N 3.079 111.723 108.800 -0.260 0.000 2.162 25 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 25 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 25 G C 1.074 175.767 174.900 -0.345 0.000 0.976 25 G CA 0.563 45.530 45.100 -0.220 0.000 0.655 25 G HN 0.589 nan 8.290 nan 0.000 0.533 26 S N -1.797 113.618 115.700 -0.474 0.000 2.561 26 S HA 0.178 4.650 4.470 0.003 0.000 0.225 26 S C 0.631 174.522 174.600 -1.181 0.000 0.977 26 S CA 0.661 58.399 58.200 -0.771 0.000 0.926 26 S CB -0.263 62.422 63.200 -0.859 0.000 0.769 26 S HN 0.660 nan 8.310 nan 0.000 0.533 27 W N 2.041 122.974 121.300 -0.610 0.000 1.890 27 W HA 0.412 5.074 4.660 0.003 0.000 0.293 27 W C -2.116 173.793 176.519 -1.017 0.000 0.895 27 W CA -2.086 54.622 57.345 -1.062 0.000 1.968 27 W CB 1.062 30.051 29.460 -0.786 0.000 2.198 27 W HN 0.056 nan 8.180 nan 0.000 0.401 28 P HA -0.213 nan 4.420 nan 0.000 0.222 28 P C 0.816 177.977 177.300 -0.231 0.000 1.142 28 P CA 1.721 64.583 63.100 -0.398 0.000 0.788 28 P CB 0.048 31.563 31.700 -0.309 0.000 0.767 29 W N -0.287 121.020 121.300 0.012 0.000 2.942 29 W HA 0.333 4.994 4.660 0.003 0.000 0.263 29 W C 0.788 177.344 176.519 0.062 0.000 1.296 29 W CA -0.467 56.887 57.345 0.015 0.000 1.504 29 W CB -1.524 27.957 29.460 0.036 0.000 1.096 29 W HN -0.148 nan 8.180 nan 0.000 0.639 30 Q N 3.024 122.825 119.800 0.002 0.000 2.271 30 Q HA 0.294 4.636 4.340 0.003 0.000 0.273 30 Q C -0.195 175.928 176.000 0.205 0.000 1.051 30 Q CA -0.029 55.836 55.803 0.104 0.000 0.901 30 Q CB 0.858 29.550 28.738 -0.075 0.000 1.174 30 Q HN 0.254 nan 8.270 nan 0.000 0.385 31 V N 0.864 120.929 119.914 0.251 0.000 3.046 31 V HA 0.827 4.949 4.120 0.003 0.000 0.316 31 V C -0.585 175.680 176.094 0.285 0.000 1.104 31 V CA -0.822 61.623 62.300 0.240 0.000 1.006 31 V CB 2.024 33.938 31.823 0.152 0.000 1.058 31 V HN 0.697 nan 8.190 nan 0.000 0.440 32 S N 2.071 117.851 115.700 0.133 0.000 2.449 32 S HA 0.696 5.168 4.470 0.003 0.000 0.310 32 S C -0.722 173.794 174.600 -0.140 0.000 1.096 32 S CA -0.710 57.506 58.200 0.027 0.000 1.095 32 S CB 0.483 63.539 63.200 -0.240 0.000 1.007 32 S HN 0.750 nan 8.310 nan 0.000 0.474 33 L N 5.103 126.099 121.223 -0.378 0.000 2.264 33 L HA 0.508 4.850 4.340 0.003 0.000 0.289 33 L C 0.144 176.602 176.870 -0.686 0.000 1.044 33 L CA -0.391 54.121 54.840 -0.546 0.000 0.807 33 L CB 1.127 42.691 42.059 -0.826 0.000 1.192 33 L HN 0.664 nan 8.230 nan 0.000 0.425 34 Q N 1.343 121.047 119.800 -0.160 0.000 2.433 34 Q HA 0.335 4.677 4.340 0.003 0.000 0.279 34 Q C -1.157 175.069 176.000 0.377 0.000 1.105 34 Q CA -1.080 54.798 55.803 0.124 0.000 0.815 34 Q CB 2.682 31.439 28.738 0.031 0.000 1.403 34 Q HN 0.625 nan 8.270 nan 0.000 0.435 35 D N -0.138 120.496 120.400 0.390 0.000 2.447 35 D HA 0.002 4.644 4.640 0.003 0.000 0.265 35 D C 0.672 177.054 176.300 0.137 0.000 1.250 35 D CA -0.459 53.673 54.000 0.220 0.000 1.046 35 D CB 0.560 41.435 40.800 0.124 0.000 1.095 35 D HN 0.601 nan 8.370 nan 0.000 0.555 36 K N -1.550 118.896 120.400 0.076 0.000 2.281 36 K HA -0.179 4.143 4.320 0.003 0.000 0.203 36 K C 1.402 178.034 176.600 0.052 0.000 1.046 36 K CA 1.710 58.028 56.287 0.051 0.000 0.938 36 K CB -0.777 31.738 32.500 0.024 0.000 0.737 36 K HN 0.543 nan 8.250 nan 0.000 0.458 37 T N -3.662 110.934 114.554 0.071 0.000 3.065 37 T HA 0.264 4.616 4.350 0.003 0.000 0.252 37 T C 1.370 176.123 174.700 0.089 0.000 1.099 37 T CA 0.315 62.457 62.100 0.069 0.000 1.063 37 T CB 0.329 69.237 68.868 0.066 0.000 0.948 37 T HN 0.491 nan 8.240 nan 0.000 0.506 38 G N 0.842 109.708 108.800 0.110 0.000 2.163 38 G HA2 -0.169 3.793 3.960 0.003 0.000 0.213 38 G HA3 -0.169 3.793 3.960 0.003 0.000 0.213 38 G C -0.238 174.733 174.900 0.117 0.000 0.991 38 G CA -0.241 44.907 45.100 0.080 0.000 0.653 38 G HN 0.600 nan 8.290 nan 0.000 0.518 39 F N 2.876 122.860 119.950 0.057 0.000 2.444 39 F HA 0.593 5.121 4.527 0.002 0.000 0.360 39 F C 0.884 176.777 175.800 0.155 0.000 1.106 39 F CA -0.955 57.098 58.000 0.089 0.000 1.170 39 F CB 0.349 39.400 39.000 0.084 0.000 1.113 39 F HN 0.299 nan 8.300 nan 0.000 0.521 40 H N 7.024 125.769 119.070 -0.541 0.000 2.899 40 H HA 0.160 4.718 4.556 0.003 0.000 0.303 40 H C 0.133 175.257 175.328 -0.339 0.000 1.042 40 H CA 0.229 56.024 56.048 -0.422 0.000 1.479 40 H CB 0.297 29.776 29.762 -0.472 0.000 1.493 40 H HN 0.616 nan 8.280 nan 0.000 0.534 41 F N 1.303 120.940 119.950 -0.521 0.000 2.746 41 F HA 0.439 4.968 4.527 0.002 0.000 0.313 41 F C -0.338 175.286 175.800 -0.294 0.000 1.095 41 F CA -0.749 57.117 58.000 -0.223 0.000 1.224 41 F CB -0.074 38.950 39.000 0.041 0.000 1.060 41 F HN 0.422 nan 8.300 nan 0.000 0.584 42 c N 0.235 118.186 118.600 -1.082 0.000 3.292 42 c HA 0.742 5.314 4.570 0.003 0.000 0.338 42 c C 0.505 174.282 174.090 -0.521 0.000 1.323 42 c CA -0.601 55.367 56.329 -0.602 0.000 1.232 42 c CB 1.192 43.439 42.510 -0.438 0.000 1.517 42 c HN 0.686 nan 8.230 nan 0.000 0.470 43 G N -0.208 108.525 108.800 -0.112 0.000 2.601 43 G HA2 0.848 4.810 3.960 0.003 0.000 0.317 43 G HA3 0.848 4.810 3.960 0.003 0.000 0.317 43 G C -0.369 174.539 174.900 0.014 0.000 1.246 43 G CA 0.158 45.303 45.100 0.075 0.000 1.012 43 G HN 1.448 nan 8.290 nan 0.000 0.494 44 G N -1.752 107.101 108.800 0.089 0.000 2.559 44 G HA2 0.537 4.499 3.960 0.003 0.000 0.291 44 G HA3 0.537 4.499 3.960 0.003 0.000 0.291 44 G C -1.438 173.556 174.900 0.157 0.000 1.424 44 G CA -0.297 44.857 45.100 0.091 0.000 0.786 44 G HN 0.875 nan 8.290 nan 0.000 0.485 45 S N -0.454 115.348 115.700 0.169 0.000 2.594 45 S HA 0.523 4.995 4.470 0.003 0.000 0.296 45 S C -0.365 174.370 174.600 0.224 0.000 1.124 45 S CA -0.486 57.852 58.200 0.230 0.000 1.011 45 S CB 1.442 64.743 63.200 0.169 0.000 1.016 45 S HN 0.554 nan 8.310 nan 0.000 0.485 46 L N 3.864 125.256 121.223 0.281 0.000 2.367 46 L HA 0.358 4.700 4.340 0.003 0.000 0.275 46 L C 1.225 178.253 176.870 0.263 0.000 1.129 46 L CA -0.032 54.981 54.840 0.289 0.000 0.839 46 L CB 0.419 42.669 42.059 0.319 0.000 1.133 46 L HN 0.779 nan 8.230 nan 0.000 0.453 47 I N -0.476 120.247 120.570 0.256 0.000 4.057 47 I HA 0.317 4.489 4.170 0.003 0.000 0.334 47 I C 0.030 176.288 176.117 0.234 0.000 1.308 47 I CA -0.202 61.207 61.300 0.182 0.000 1.125 47 I CB 0.181 38.244 38.000 0.105 0.000 1.034 47 I HN 0.750 nan 8.210 nan 0.000 0.401 48 N N -0.297 118.611 118.700 0.348 0.000 3.413 48 N HA 0.078 4.820 4.740 0.003 0.000 0.273 48 N C -0.329 175.346 175.510 0.275 0.000 1.458 48 N CA -0.627 52.616 53.050 0.321 0.000 0.860 48 N CB 0.515 39.106 38.487 0.173 0.000 1.556 48 N HN -0.116 nan 8.380 nan 0.000 0.475 49 E N -0.785 119.313 120.200 -0.170 0.000 2.409 49 E HA 0.074 4.426 4.350 0.003 0.000 0.198 49 E C 0.180 176.760 176.600 -0.034 0.000 1.024 49 E CA 0.932 57.139 56.400 -0.320 0.000 0.861 49 E CB -0.209 29.138 29.700 -0.588 0.000 0.788 49 E HN 0.449 nan 8.360 nan 0.000 0.521 50 N N -1.227 117.510 118.700 0.061 0.000 2.171 50 N HA 0.067 4.809 4.740 0.003 0.000 0.212 50 N C -0.798 174.592 175.510 -0.199 0.000 1.184 50 N CA 0.110 53.127 53.050 -0.055 0.000 0.888 50 N CB 0.628 39.066 38.487 -0.081 0.000 1.038 50 N HN 0.065 nan 8.380 nan 0.000 0.517 51 W N 0.738 122.068 121.300 0.050 0.000 2.915 51 W HA 0.572 5.234 4.660 0.003 0.000 0.337 51 W C -0.561 176.014 176.519 0.094 0.000 1.102 51 W CA -0.561 56.816 57.345 0.055 0.000 1.224 51 W CB 1.331 30.792 29.460 0.001 0.000 1.416 51 W HN -0.432 nan 8.180 nan 0.000 0.503 52 V N 3.267 123.378 119.914 0.328 0.000 2.656 52 V HA 0.563 4.685 4.120 0.003 0.000 0.307 52 V C -0.913 175.331 176.094 0.251 0.000 1.051 52 V CA -1.188 61.260 62.300 0.247 0.000 0.893 52 V CB 1.842 33.768 31.823 0.173 0.000 0.999 52 V HN 0.339 nan 8.190 nan 0.000 0.426 53 V N 4.407 124.442 119.914 0.202 0.000 2.483 53 V HA 0.854 4.976 4.120 0.003 0.000 0.295 53 V C -0.047 176.128 176.094 0.136 0.000 1.035 53 V CA 0.525 62.937 62.300 0.186 0.000 0.896 53 V CB 1.927 33.843 31.823 0.155 0.000 0.986 53 V HN 1.106 nan 8.190 nan 0.000 0.447 54 T N 4.343 118.968 114.554 0.118 0.000 2.618 54 T HA 0.772 5.124 4.350 0.003 0.000 0.293 54 T C -0.632 174.070 174.700 0.005 0.000 1.093 54 T CA 0.109 62.237 62.100 0.048 0.000 1.061 54 T CB 1.556 70.434 68.868 0.016 0.000 1.498 54 T HN 1.259 nan 8.240 nan 0.000 0.494 55 A N 0.334 123.097 122.820 -0.095 0.000 2.304 55 A HA 0.746 5.068 4.320 0.003 0.000 0.301 55 A C 1.408 178.824 177.584 -0.281 0.000 1.132 55 A CA 0.220 52.143 52.037 -0.191 0.000 0.819 55 A CB 0.409 19.198 19.000 -0.352 0.000 1.094 55 A HN 1.165 nan 8.150 nan 0.000 0.492 56 A N 0.924 123.533 122.820 -0.350 0.000 1.969 56 A HA -0.121 4.201 4.320 0.003 0.000 0.218 56 A C 1.748 179.020 177.584 -0.521 0.000 1.169 56 A CA 1.671 53.399 52.037 -0.514 0.000 0.635 56 A CB -0.974 17.454 19.000 -0.954 0.000 0.810 56 A HN 1.072 nan 8.150 nan 0.000 0.445 57 H N -1.875 116.943 119.070 -0.419 0.000 2.545 57 H HA -0.052 4.506 4.556 0.003 0.000 0.282 57 H C 1.683 177.002 175.328 -0.016 0.000 1.020 57 H CA 1.240 57.196 56.048 -0.153 0.000 1.243 57 H CB -0.781 28.988 29.762 0.011 0.000 1.377 57 H HN 0.406 nan 8.280 nan 0.000 0.581 58 c N 1.110 119.500 118.600 -0.349 0.000 2.437 58 c HA 0.112 4.684 4.570 0.003 0.000 0.283 58 c C 2.043 176.190 174.090 0.095 0.000 1.424 58 c CA 0.915 57.214 56.329 -0.051 0.000 1.782 58 c CB -1.234 41.246 42.510 -0.050 0.000 1.833 58 c HN 0.918 nan 8.230 nan 0.000 0.532 59 G N 1.025 109.830 108.800 0.008 0.000 2.305 59 G HA2 -0.227 3.735 3.960 0.003 0.000 0.287 59 G HA3 -0.227 3.735 3.960 0.003 0.000 0.287 59 G C 0.100 175.010 174.900 0.017 0.000 1.036 59 G CA 0.367 45.469 45.100 0.003 0.000 0.887 59 G HN 0.441 nan 8.290 nan 0.000 0.505 60 V N 0.726 120.705 119.914 0.108 0.000 2.788 60 V HA 0.484 4.606 4.120 0.003 0.000 0.307 60 V C 1.229 177.361 176.094 0.064 0.000 1.069 60 V CA 0.911 63.309 62.300 0.163 0.000 1.173 60 V CB 0.977 32.921 31.823 0.201 0.000 0.925 60 V HN 0.986 nan 8.190 nan 0.000 0.492 61 T N -0.518 114.064 114.554 0.047 0.000 2.888 61 T HA 0.342 4.694 4.350 0.003 0.000 0.288 61 T C 0.878 175.590 174.700 0.021 0.000 1.063 61 T CA 0.070 62.176 62.100 0.009 0.000 1.010 61 T CB 1.608 70.461 68.868 -0.025 0.000 1.214 61 T HN 0.768 nan 8.240 nan 0.000 0.533 62 T N -1.390 113.163 114.554 -0.003 0.000 3.163 62 T HA 0.052 4.404 4.350 0.003 0.000 0.260 62 T C 1.550 176.252 174.700 0.004 0.000 1.156 62 T CA 0.629 62.727 62.100 -0.004 0.000 1.072 62 T CB -0.595 68.259 68.868 -0.024 0.000 0.937 62 T HN 0.451 nan 8.240 nan 0.000 0.528 63 S N 0.960 116.663 115.700 0.005 0.000 2.524 63 S HA 0.120 4.591 4.470 0.003 0.000 0.216 63 S C 0.536 175.155 174.600 0.032 0.000 0.987 63 S CA -0.230 57.974 58.200 0.007 0.000 0.909 63 S CB 0.009 63.203 63.200 -0.011 0.000 0.781 63 S HN 0.588 nan 8.310 nan 0.000 0.521 64 D N 1.482 121.919 120.400 0.063 0.000 2.387 64 D HA 0.418 5.060 4.640 0.003 0.000 0.251 64 D C 0.125 176.488 176.300 0.105 0.000 1.141 64 D CA -0.110 53.971 54.000 0.135 0.000 0.987 64 D CB 1.460 42.422 40.800 0.269 0.000 1.116 64 D HN 0.151 nan 8.370 nan 0.000 0.491 65 V N -2.474 117.507 119.914 0.110 0.000 2.962 65 V HA 0.618 4.740 4.120 0.003 0.000 0.313 65 V C -0.476 175.637 176.094 0.031 0.000 1.099 65 V CA -0.901 61.433 62.300 0.057 0.000 0.971 65 V CB 1.827 33.674 31.823 0.041 0.000 1.028 65 V HN 0.202 nan 8.190 nan 0.000 0.430 66 V N 3.290 123.218 119.914 0.022 0.000 2.394 66 V HA 0.484 4.606 4.120 0.003 0.000 0.282 66 V C -0.098 176.006 176.094 0.017 0.000 1.031 66 V CA -0.365 61.945 62.300 0.016 0.000 0.881 66 V CB 1.566 33.413 31.823 0.040 0.000 0.982 66 V HN 0.768 nan 8.190 nan 0.000 0.451 67 V N 5.160 125.074 119.914 0.000 0.000 2.334 67 V HA 0.731 4.853 4.120 0.003 0.000 0.281 67 V C 0.434 176.550 176.094 0.037 0.000 1.016 67 V CA -0.361 61.937 62.300 -0.003 0.000 0.832 67 V CB 1.274 33.058 31.823 -0.065 0.000 0.999 67 V HN 0.966 nan 8.190 nan 0.000 0.439 68 A N 3.390 126.247 122.820 0.062 0.000 2.311 68 A HA 0.804 5.126 4.320 0.003 0.000 0.334 68 A C 1.138 178.772 177.584 0.083 0.000 1.139 68 A CA 0.062 52.155 52.037 0.093 0.000 0.830 68 A CB 1.106 20.172 19.000 0.111 0.000 1.234 68 A HN 1.971 nan 8.150 nan 0.000 0.483 69 G N -0.167 108.687 108.800 0.090 0.000 2.153 69 G HA2 -0.217 3.745 3.960 0.003 0.000 0.252 69 G HA3 -0.217 3.745 3.960 0.003 0.000 0.252 69 G C 0.099 175.069 174.900 0.117 0.000 0.994 69 G CA 0.733 45.879 45.100 0.076 0.000 0.698 69 G HN 1.070 nan 8.290 nan 0.000 0.521 70 E N -1.279 119.023 120.200 0.171 0.000 2.277 70 E HA 0.708 5.060 4.350 0.003 0.000 0.274 70 E C 0.618 177.487 176.600 0.447 0.000 1.022 70 E CA -0.885 55.638 56.400 0.204 0.000 0.853 70 E CB 0.553 30.266 29.700 0.023 0.000 1.086 70 E HN 0.275 nan 8.360 nan 0.000 0.397 71 F N 2.107 122.201 119.950 0.239 0.000 2.212 71 F HA 0.269 4.799 4.527 0.004 0.000 0.262 71 F C -0.232 175.766 175.800 0.330 0.000 0.906 71 F CA -0.160 58.012 58.000 0.286 0.000 1.127 71 F CB 0.629 39.694 39.000 0.110 0.000 1.178 71 F HN 0.407 nan 8.300 nan 0.000 0.779 72 D N 1.578 121.939 120.400 -0.064 0.000 2.454 72 D HA 0.186 4.827 4.640 0.003 0.000 0.225 72 D C 0.330 176.551 176.300 -0.132 0.000 1.081 72 D CA 0.032 53.910 54.000 -0.204 0.000 0.864 72 D CB 1.487 42.254 40.800 -0.054 0.000 1.040 72 D HN 0.433 nan 8.370 nan 0.000 0.517 73 Q N 1.721 121.380 119.800 -0.236 0.000 2.436 73 Q HA 0.023 4.364 4.340 0.003 0.000 0.209 73 Q C 1.536 177.429 176.000 -0.179 0.000 0.965 73 Q CA 0.537 56.160 55.803 -0.300 0.000 0.910 73 Q CB 0.456 28.876 28.738 -0.531 0.000 0.980 73 Q HN 0.512 nan 8.270 nan 0.000 0.491 74 G N 0.089 108.813 108.800 -0.127 0.000 3.042 74 G HA2 -0.023 3.939 3.960 0.003 0.000 0.212 74 G HA3 -0.023 3.939 3.960 0.003 0.000 0.212 74 G C 0.214 175.086 174.900 -0.046 0.000 1.166 74 G CA -0.167 44.886 45.100 -0.078 0.000 0.767 74 G HN 0.110 nan 8.290 nan 0.000 0.546 75 S N 0.490 116.166 115.700 -0.040 0.000 2.422 75 S HA 0.379 4.851 4.470 0.003 0.000 0.308 75 S C 1.660 176.253 174.600 -0.012 0.000 1.097 75 S CA 0.146 58.340 58.200 -0.009 0.000 1.099 75 S CB 1.152 64.366 63.200 0.023 0.000 0.976 75 S HN 0.291 nan 8.310 nan 0.000 0.471 76 S N 3.602 119.297 115.700 -0.008 0.000 2.461 76 S HA -0.082 4.390 4.470 0.003 0.000 0.228 76 S C 1.831 176.432 174.600 0.000 0.000 1.005 76 S CA 0.907 59.103 58.200 -0.008 0.000 0.942 76 S CB -0.484 62.712 63.200 -0.006 0.000 0.776 76 S HN 0.839 nan 8.310 nan 0.000 0.514 77 S N 0.911 116.616 115.700 0.007 0.000 2.446 77 S HA 0.087 4.559 4.470 0.003 0.000 0.225 77 S C 0.648 175.259 174.600 0.018 0.000 1.016 77 S CA -0.164 58.044 58.200 0.012 0.000 0.943 77 S CB -0.688 62.520 63.200 0.014 0.000 0.786 77 S HN 0.644 nan 8.310 nan 0.000 0.508 78 E N 2.145 122.360 120.200 0.025 0.000 2.608 78 E HA -0.031 4.321 4.350 0.003 0.000 0.259 78 E C -0.747 175.871 176.600 0.029 0.000 0.951 78 E CA 0.297 56.720 56.400 0.039 0.000 0.945 78 E CB 0.371 30.107 29.700 0.059 0.000 0.916 78 E HN 0.390 nan 8.360 nan 0.000 0.477 79 K N 5.604 126.022 120.400 0.031 0.000 2.312 79 K HA 0.286 4.608 4.320 0.003 0.000 0.287 79 K C 0.124 176.744 176.600 0.032 0.000 1.062 79 K CA -0.040 56.263 56.287 0.026 0.000 0.934 79 K CB 0.326 32.840 32.500 0.023 0.000 1.027 79 K HN 0.408 nan 8.250 nan 0.000 0.478 80 I N -1.310 119.276 120.570 0.027 0.000 3.343 80 I HA 0.350 4.522 4.170 0.003 0.000 0.315 80 I C -1.296 174.839 176.117 0.030 0.000 1.153 80 I CA -1.356 59.962 61.300 0.030 0.000 0.952 80 I CB 2.133 40.142 38.000 0.016 0.000 1.287 80 I HN 0.377 nan 8.210 nan 0.000 0.472 81 Q N 1.832 121.654 119.800 0.037 0.000 2.357 81 Q HA 0.431 4.773 4.340 0.003 0.000 0.266 81 Q C -1.434 174.586 176.000 0.032 0.000 1.021 81 Q CA -0.702 55.126 55.803 0.041 0.000 0.784 81 Q CB 2.379 31.155 28.738 0.062 0.000 1.243 81 Q HN 0.417 nan 8.270 nan 0.000 0.465 82 K N 3.588 124.001 120.400 0.022 0.000 2.263 82 K HA 0.356 4.678 4.320 0.003 0.000 0.282 82 K C -0.743 175.870 176.600 0.021 0.000 1.089 82 K CA -0.159 56.138 56.287 0.016 0.000 0.907 82 K CB 0.636 33.142 32.500 0.010 0.000 1.148 82 K HN 0.378 nan 8.250 nan 0.000 0.470 83 L N 3.589 124.827 121.223 0.025 0.000 2.282 83 L HA 0.355 4.697 4.340 0.003 0.000 0.288 83 L C 0.192 177.071 176.870 0.014 0.000 1.033 83 L CA -0.833 54.020 54.840 0.022 0.000 0.807 83 L CB 1.108 43.186 42.059 0.032 0.000 1.209 83 L HN 0.353 nan 8.230 nan 0.000 0.423 84 K N 3.281 123.684 120.400 0.005 0.000 2.202 84 K HA 0.466 4.788 4.320 0.003 0.000 0.264 84 K C -0.602 175.992 176.600 -0.011 0.000 1.010 84 K CA -0.291 55.996 56.287 0.001 0.000 0.940 84 K CB 1.197 33.694 32.500 -0.004 0.000 0.983 84 K HN 0.441 nan 8.250 nan 0.000 0.475 85 I N 2.243 122.809 120.570 -0.007 0.000 2.321 85 I HA 0.087 4.259 4.170 0.003 0.000 0.291 85 I C 0.909 177.004 176.117 -0.036 0.000 0.998 85 I CA -0.159 61.129 61.300 -0.020 0.000 1.227 85 I CB 1.709 39.714 38.000 0.008 0.000 1.368 85 I HN 0.790 nan 8.210 nan 0.000 0.466 86 A N 6.170 128.952 122.820 -0.064 0.000 1.903 86 A HA 0.078 4.400 4.320 0.003 0.000 0.213 86 A C 0.940 178.485 177.584 -0.064 0.000 1.185 86 A CA 1.113 53.113 52.037 -0.062 0.000 0.628 86 A CB 0.203 19.155 19.000 -0.079 0.000 0.830 86 A HN 0.703 nan 8.150 nan 0.000 0.446 87 K N -1.221 119.136 120.400 -0.071 0.000 2.546 87 K HA 0.540 4.862 4.320 0.003 0.000 0.264 87 K C -2.082 174.456 176.600 -0.104 0.000 0.937 87 K CA -0.558 55.651 56.287 -0.131 0.000 0.833 87 K CB 2.290 34.678 32.500 -0.187 0.000 1.378 87 K HN -0.036 nan 8.250 nan 0.000 0.432 88 V N 3.941 123.738 119.914 -0.195 0.000 2.417 88 V HA 0.482 4.604 4.120 0.003 0.000 0.291 88 V C -1.068 174.933 176.094 -0.155 0.000 1.024 88 V CA -0.582 61.695 62.300 -0.039 0.000 0.861 88 V CB 0.973 32.796 31.823 0.000 0.000 0.985 88 V HN 0.567 nan 8.190 nan 0.000 0.436 89 F N 3.893 123.976 119.950 0.222 0.000 2.307 89 F HA 0.442 4.971 4.527 0.003 0.000 0.369 89 F C 0.433 176.472 175.800 0.399 0.000 1.076 89 F CA -0.607 57.577 58.000 0.307 0.000 1.149 89 F CB 1.056 40.259 39.000 0.338 0.000 1.410 89 F HN 0.334 nan 8.300 nan 0.000 0.481 90 K N 2.628 123.246 120.400 0.364 0.000 2.276 90 K HA 0.124 4.446 4.320 0.003 0.000 0.283 90 K C 0.283 177.013 176.600 0.216 0.000 1.044 90 K CA -0.573 55.850 56.287 0.227 0.000 0.944 90 K CB 0.566 33.126 32.500 0.099 0.000 1.012 90 K HN 0.420 nan 8.250 nan 0.000 0.472 91 N N 2.438 121.067 118.700 -0.119 0.000 2.411 91 N HA -0.092 4.650 4.740 0.003 0.000 0.265 91 N C 0.714 176.148 175.510 -0.127 0.000 1.266 91 N CA 0.419 53.159 53.050 -0.517 0.000 0.889 91 N CB 0.890 38.716 38.487 -1.102 0.000 1.069 91 N HN 0.724 nan 8.380 nan 0.000 0.476 92 S N 3.477 119.177 115.700 0.000 0.000 2.469 92 S HA -0.081 4.391 4.470 0.003 0.000 0.238 92 S C 1.108 175.713 174.600 0.007 0.000 0.998 92 S CA 0.894 59.125 58.200 0.053 0.000 0.957 92 S CB 0.005 63.265 63.200 0.100 0.000 0.764 92 S HN 0.626 nan 8.310 nan 0.000 0.514 93 K N 0.069 120.431 120.400 -0.063 0.000 2.404 93 K HA 0.143 4.465 4.320 0.003 0.000 0.194 93 K C -0.115 176.464 176.600 -0.035 0.000 1.023 93 K CA -0.345 55.908 56.287 -0.057 0.000 1.094 93 K CB -0.037 32.412 32.500 -0.084 0.000 0.841 93 K HN 0.512 nan 8.250 nan 0.000 0.523 94 Y N 2.794 123.017 120.300 -0.127 0.000 2.721 94 Y HA -0.071 4.481 4.550 0.003 0.000 0.329 94 Y C -0.008 175.858 175.900 -0.057 0.000 1.211 94 Y CA -0.483 57.562 58.100 -0.091 0.000 1.512 94 Y CB 0.069 38.484 38.460 -0.075 0.000 1.249 94 Y HN -0.043 nan 8.280 nan 0.000 0.549 95 N N 3.987 122.290 118.700 -0.662 0.000 2.485 95 N HA 0.026 4.768 4.740 0.003 0.000 0.243 95 N C 0.446 175.409 175.510 -0.912 0.000 0.987 95 N CA 0.412 53.113 53.050 -0.581 0.000 0.940 95 N CB 1.028 39.327 38.487 -0.313 0.000 1.122 95 N HN 0.787 nan 8.380 nan 0.000 0.509 96 S N 3.128 118.388 115.700 -0.734 0.000 2.547 96 S HA -0.029 4.443 4.470 0.003 0.000 0.235 96 S C 1.622 176.043 174.600 -0.299 0.000 0.980 96 S CA 0.435 58.335 58.200 -0.500 0.000 0.941 96 S CB -0.055 63.035 63.200 -0.183 0.000 0.763 96 S HN 0.581 nan 8.310 nan 0.000 0.532 97 L N 1.129 122.179 121.223 -0.288 0.000 2.269 97 L HA 0.102 4.444 4.340 0.003 0.000 0.200 97 L C 2.927 179.647 176.870 -0.251 0.000 1.069 97 L CA 1.244 55.954 54.840 -0.217 0.000 0.804 97 L CB -0.824 41.136 42.059 -0.164 0.000 0.987 97 L HN 0.492 nan 8.230 nan 0.000 0.468 98 T N -3.152 111.247 114.554 -0.259 0.000 3.065 98 T HA 0.177 4.529 4.350 0.003 0.000 0.252 98 T C 1.188 175.711 174.700 -0.295 0.000 1.099 98 T CA 0.108 62.057 62.100 -0.252 0.000 1.063 98 T CB 0.100 68.871 68.868 -0.163 0.000 0.948 98 T HN 0.263 nan 8.240 nan 0.000 0.506 99 I N -0.445 119.944 120.570 -0.302 0.000 5.582 99 I HA -0.236 3.936 4.170 0.003 0.000 0.139 99 I C 0.147 176.293 176.117 0.048 0.000 1.814 99 I CA 0.097 61.307 61.300 -0.150 0.000 2.037 99 I CB -2.603 35.238 38.000 -0.265 0.000 3.362 99 I HN 0.308 nan 8.210 nan 0.000 0.169 100 N N 2.662 121.337 118.700 -0.042 0.000 2.503 100 N HA 0.214 4.956 4.740 0.003 0.000 0.267 100 N C 0.592 176.159 175.510 0.094 0.000 1.214 100 N CA 0.568 53.647 53.050 0.048 0.000 0.959 100 N CB 0.355 38.842 38.487 -0.001 0.000 1.142 100 N HN 0.250 nan 8.380 nan 0.000 0.455 101 N N 0.617 119.380 118.700 0.105 0.000 2.756 101 N HA -0.218 4.524 4.740 0.003 0.000 0.248 101 N C -1.315 174.296 175.510 0.168 0.000 1.062 101 N CA 0.462 53.553 53.050 0.068 0.000 0.696 101 N CB -1.223 37.257 38.487 -0.011 0.000 0.946 101 N HN 0.627 nan 8.380 nan 0.000 0.548 102 D N 1.235 121.765 120.400 0.216 0.000 2.608 102 D HA 0.413 5.055 4.640 0.003 0.000 0.224 102 D C 0.021 176.308 176.300 -0.020 0.000 1.123 102 D CA 0.065 54.155 54.000 0.150 0.000 1.030 102 D CB -0.236 40.735 40.800 0.286 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 0.757 121.254 120.570 -0.122 0.000 2.752 103 I HA 0.392 4.564 4.170 0.003 0.000 0.295 103 I C -1.282 174.783 176.117 -0.087 0.000 1.219 103 I CA -0.290 60.962 61.300 -0.080 0.000 1.030 103 I CB 2.226 40.211 38.000 -0.026 0.000 1.259 103 I HN -0.058 nan 8.210 nan 0.000 0.423 104 T N 6.868 121.480 114.554 0.097 0.000 2.933 104 T HA 0.537 4.889 4.350 0.003 0.000 0.305 104 T C -1.030 173.899 174.700 0.382 0.000 1.092 104 T CA -0.457 61.794 62.100 0.251 0.000 1.008 104 T CB 1.788 70.724 68.868 0.115 0.000 1.102 104 T HN 0.340 nan 8.240 nan 0.000 0.469 105 L N 3.072 124.623 121.223 0.547 0.000 2.325 105 L HA 0.650 4.992 4.340 0.003 0.000 0.278 105 L C -0.879 176.305 176.870 0.523 0.000 1.023 105 L CA -0.953 54.188 54.840 0.502 0.000 0.811 105 L CB 1.316 43.628 42.059 0.421 0.000 1.249 105 L HN 0.385 nan 8.230 nan 0.000 0.431 106 L N 3.712 125.177 121.223 0.404 0.000 2.325 106 L HA 0.481 4.823 4.340 0.003 0.000 0.281 106 L C -0.307 176.565 176.870 0.003 0.000 1.004 106 L CA -0.541 54.436 54.840 0.227 0.000 0.823 106 L CB 1.697 43.840 42.059 0.141 0.000 1.236 106 L HN 0.496 nan 8.230 nan 0.000 0.415 107 K N 4.607 124.861 120.400 -0.243 0.000 2.234 107 K HA 0.515 4.837 4.320 0.003 0.000 0.277 107 K C -0.626 175.738 176.600 -0.392 0.000 1.038 107 K CA -0.581 55.209 56.287 -0.828 0.000 0.888 107 K CB 0.867 32.760 32.500 -1.012 0.000 1.091 107 K HN 0.542 nan 8.250 nan 0.000 0.467 108 L N 2.801 123.811 121.223 -0.355 0.000 2.439 108 L HA 0.040 4.382 4.340 0.003 0.000 0.269 108 L C 1.671 178.449 176.870 -0.154 0.000 1.179 108 L CA -0.197 54.539 54.840 -0.174 0.000 0.828 108 L CB 1.292 43.285 42.059 -0.109 0.000 1.106 108 L HN 0.786 nan 8.230 nan 0.000 0.467 109 S N 0.592 116.239 115.700 -0.088 0.000 2.371 109 S HA -0.069 4.403 4.470 0.003 0.000 0.224 109 S C 0.767 175.333 174.600 -0.057 0.000 1.029 109 S CA 1.234 59.394 58.200 -0.066 0.000 0.978 109 S CB 0.023 63.199 63.200 -0.040 0.000 0.833 109 S HN 0.858 nan 8.310 nan 0.000 0.466 110 T N -0.148 114.379 114.554 -0.045 0.000 2.848 110 T HA 0.804 5.156 4.350 0.003 0.000 0.285 110 T C -0.353 174.327 174.700 -0.033 0.000 0.995 110 T CA -0.428 61.652 62.100 -0.034 0.000 0.970 110 T CB 1.592 70.450 68.868 -0.016 0.000 0.976 110 T HN 0.354 nan 8.240 nan 0.000 0.441 111 A N 2.491 125.287 122.820 -0.039 0.000 2.520 111 A HA 0.606 4.928 4.320 0.003 0.000 0.235 111 A C 0.962 178.543 177.584 -0.005 0.000 1.065 111 A CA -0.121 51.891 52.037 -0.042 0.000 0.764 111 A CB -0.639 18.320 19.000 -0.068 0.000 1.002 111 A HN 1.586 nan 8.150 nan 0.000 0.502 112 A N 1.665 124.501 122.820 0.027 0.000 2.371 112 A HA 0.539 4.861 4.320 0.003 0.000 0.257 112 A C 0.540 178.194 177.584 0.116 0.000 1.089 112 A CA -0.166 51.943 52.037 0.121 0.000 0.794 112 A CB 0.109 19.270 19.000 0.267 0.000 1.029 112 A HN 0.952 nan 8.150 nan 0.000 0.488 113 S N 2.075 117.871 115.700 0.161 0.000 2.415 113 S HA 0.420 4.892 4.470 0.003 0.000 0.313 113 S C -0.450 174.339 174.600 0.316 0.000 1.067 113 S CA -0.291 58.003 58.200 0.157 0.000 1.099 113 S CB -0.415 62.844 63.200 0.099 0.000 0.991 113 S HN 0.417 nan 8.310 nan 0.000 0.491 114 F N 3.228 123.207 119.950 0.049 0.000 2.553 114 F HA 0.361 4.890 4.527 0.003 0.000 0.356 114 F C 1.446 177.272 175.800 0.043 0.000 1.142 114 F CA -0.483 57.551 58.000 0.056 0.000 1.322 114 F CB 0.316 39.357 39.000 0.067 0.000 1.126 114 F HN 0.647 nan 8.300 nan 0.000 0.599 115 S N 1.443 117.230 115.700 0.144 0.000 2.815 115 S HA 0.253 4.725 4.470 0.003 0.000 0.296 115 S C 0.229 174.831 174.600 0.003 0.000 1.224 115 S CA -0.852 57.391 58.200 0.072 0.000 0.938 115 S CB 1.263 64.497 63.200 0.058 0.000 1.285 115 S HN 0.474 nan 8.310 nan 0.000 0.549 116 Q N 0.664 120.458 119.800 -0.010 0.000 2.291 116 Q HA -0.010 4.331 4.340 0.003 0.000 0.206 116 Q C 1.364 177.314 176.000 -0.083 0.000 0.976 116 Q CA 1.741 57.518 55.803 -0.043 0.000 0.875 116 Q CB -0.431 28.282 28.738 -0.042 0.000 0.927 116 Q HN 0.899 nan 8.270 nan 0.000 0.450 117 T N -4.152 110.359 114.554 -0.072 0.000 3.044 117 T HA 0.318 4.670 4.350 0.003 0.000 0.260 117 T C 0.158 174.798 174.700 -0.099 0.000 1.019 117 T CA -0.352 61.692 62.100 -0.093 0.000 0.921 117 T CB 0.569 69.405 68.868 -0.054 0.000 1.053 117 T HN -0.122 nan 8.240 nan 0.000 0.533 118 V N 2.542 122.389 119.914 -0.112 0.000 2.488 118 V HA 0.764 4.886 4.120 0.003 0.000 0.293 118 V C -0.550 175.245 176.094 -0.498 0.000 1.027 118 V CA -0.435 61.762 62.300 -0.171 0.000 0.862 118 V CB 1.386 33.200 31.823 -0.015 0.000 1.008 118 V HN 0.707 nan 8.190 nan 0.000 0.428 119 S N 3.361 118.659 115.700 -0.670 0.000 2.661 119 S HA 0.937 5.409 4.470 0.003 0.000 0.268 119 S C -0.579 173.715 174.600 -0.510 0.000 1.162 119 S CA -0.308 57.202 58.200 -1.151 0.000 0.817 119 S CB 1.826 64.781 63.200 -0.409 0.000 1.141 119 S HN 1.400 nan 8.310 nan 0.000 0.477 120 A N 0.217 122.926 122.820 -0.185 0.000 2.295 120 A HA 0.835 5.157 4.320 0.003 0.000 0.318 120 A C -0.062 177.631 177.584 0.181 0.000 1.134 120 A CA -0.726 51.431 52.037 0.199 0.000 0.827 120 A CB 1.087 20.298 19.000 0.352 0.000 1.136 120 A HN 1.482 nan 8.150 nan 0.000 0.493 121 V N 0.857 120.737 119.914 -0.057 0.000 2.863 121 V HA 0.417 4.539 4.120 0.003 0.000 0.307 121 V C 0.175 176.114 176.094 -0.260 0.000 1.061 121 V CA -0.629 61.308 62.300 -0.604 0.000 1.024 121 V CB 1.118 32.282 31.823 -1.099 0.000 1.049 121 V HN 1.036 nan 8.190 nan 0.000 0.471 122 c N 5.377 123.829 118.600 -0.247 0.000 2.459 122 c HA 0.514 5.085 4.570 0.003 0.000 0.374 122 c C 0.181 174.215 174.090 -0.094 0.000 1.241 122 c CA -0.736 55.532 56.329 -0.101 0.000 2.352 122 c CB 0.104 42.583 42.510 -0.051 0.000 2.490 122 c HN 0.749 nan 8.230 nan 0.000 0.583 123 L N 4.158 125.356 121.223 -0.042 0.000 2.325 123 L HA 0.489 4.831 4.340 0.003 0.000 0.278 123 L C -1.743 175.137 176.870 0.017 0.000 1.023 123 L CA -1.240 53.585 54.840 -0.025 0.000 0.811 123 L CB 1.535 43.581 42.059 -0.023 0.000 1.249 123 L HN 0.511 nan 8.230 nan 0.000 0.431 124 P HA 0.191 nan 4.420 nan 0.000 0.279 124 P C -0.997 176.354 177.300 0.085 0.000 1.276 124 P CA -0.502 62.676 63.100 0.131 0.000 0.801 124 P CB 1.253 33.099 31.700 0.244 0.000 1.127 125 S N -1.417 114.333 115.700 0.084 0.000 2.578 125 S HA 0.468 4.940 4.470 0.003 0.000 0.283 125 S C 1.376 176.012 174.600 0.060 0.000 1.195 125 S CA -0.145 58.082 58.200 0.044 0.000 1.050 125 S CB 1.009 64.218 63.200 0.015 0.000 1.012 125 S HN 0.558 nan 8.310 nan 0.000 0.511 126 A N 2.220 125.068 122.820 0.045 0.000 1.986 126 A HA -0.087 4.235 4.320 0.003 0.000 0.220 126 A C 2.196 179.808 177.584 0.047 0.000 1.171 126 A CA 1.961 54.029 52.037 0.053 0.000 0.640 126 A CB -1.330 17.696 19.000 0.042 0.000 0.811 126 A HN 1.377 nan 8.150 nan 0.000 0.451 127 S N -0.561 115.154 115.700 0.025 0.000 2.593 127 S HA 0.070 4.542 4.470 0.003 0.000 0.217 127 S C -0.001 174.590 174.600 -0.016 0.000 0.966 127 S CA -0.260 57.944 58.200 0.007 0.000 0.914 127 S CB -0.254 62.942 63.200 -0.007 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 D N 2.938 123.333 120.400 -0.010 0.000 2.472 128 D HA 0.233 4.875 4.640 0.003 0.000 0.237 128 D C -0.642 175.581 176.300 -0.128 0.000 1.141 128 D CA 0.701 54.631 54.000 -0.116 0.000 0.875 128 D CB 0.779 41.531 40.800 -0.079 0.000 1.192 128 D HN 0.408 nan 8.370 nan 0.000 0.450 129 D N 1.277 121.494 120.400 -0.305 0.000 2.462 129 D HA 0.206 4.847 4.640 0.003 0.000 0.245 129 D C -1.271 174.832 176.300 -0.327 0.000 1.122 129 D CA -0.562 53.327 54.000 -0.186 0.000 0.864 129 D CB 0.066 40.799 40.800 -0.111 0.000 1.098 129 D HN 0.036 nan 8.370 nan 0.000 0.541 130 F N 2.831 122.773 119.950 -0.013 0.000 2.335 130 F HA 0.509 5.038 4.527 0.004 0.000 0.365 130 F C 1.082 176.874 175.800 -0.013 0.000 1.122 130 F CA -0.934 57.056 58.000 -0.017 0.000 1.151 130 F CB 0.931 39.918 39.000 -0.021 0.000 1.282 130 F HN 0.358 nan 8.300 nan 0.000 0.513 131 A N 2.608 125.475 122.820 0.080 0.000 2.520 131 A HA 0.484 4.806 4.320 0.003 0.000 0.235 131 A C 0.569 178.192 177.584 0.066 0.000 1.065 131 A CA -0.126 51.943 52.037 0.053 0.000 0.764 131 A CB -0.122 18.889 19.000 0.018 0.000 1.002 131 A HN 0.902 nan 8.150 nan 0.000 0.502 132 A N 1.069 123.918 122.820 0.048 0.000 2.498 132 A HA 0.501 4.823 4.320 0.003 0.000 0.239 132 A C 1.669 179.273 177.584 0.033 0.000 1.068 132 A CA 0.809 52.870 52.037 0.041 0.000 0.766 132 A CB -0.512 18.508 19.000 0.035 0.000 1.003 132 A HN 2.774 nan 8.150 nan 0.000 0.497 133 G N 1.175 109.992 108.800 0.028 0.000 2.234 133 G HA2 -0.214 3.747 3.960 0.003 0.000 0.235 133 G HA3 -0.214 3.747 3.960 0.003 0.000 0.235 133 G C 0.533 175.451 174.900 0.029 0.000 0.997 133 G CA 0.417 45.531 45.100 0.024 0.000 0.623 133 G HN 1.245 nan 8.290 nan 0.000 0.514 134 T N 2.708 117.286 114.554 0.041 0.000 2.902 134 T HA 0.430 4.782 4.350 0.003 0.000 0.301 134 T C 0.618 175.345 174.700 0.045 0.000 1.012 134 T CA 1.047 63.179 62.100 0.053 0.000 1.151 134 T CB 0.954 69.878 68.868 0.092 0.000 0.946 134 T HN 0.266 nan 8.240 nan 0.000 0.542 135 T N 4.456 119.042 114.554 0.053 0.000 2.737 135 T HA 0.340 4.692 4.350 0.003 0.000 0.296 135 T C 0.363 175.121 174.700 0.097 0.000 0.922 135 T CA -0.536 61.601 62.100 0.061 0.000 1.079 135 T CB -0.204 68.706 68.868 0.071 0.000 0.892 135 T HN 0.690 nan 8.240 nan 0.000 0.514 136 c N 2.906 121.545 118.600 0.066 0.000 3.017 136 c HA 0.889 5.461 4.570 0.003 0.000 0.380 136 c C -0.011 174.107 174.090 0.047 0.000 1.583 136 c CA -0.670 55.719 56.329 0.100 0.000 1.616 136 c CB 1.532 44.029 42.510 -0.022 0.000 2.145 136 c HN 0.597 nan 8.230 nan 0.000 0.466 137 V N 0.208 120.101 119.914 -0.036 0.000 2.841 137 V HA 0.716 4.838 4.120 0.003 0.000 0.310 137 V C -0.360 175.521 176.094 -0.355 0.000 1.090 137 V CA -0.158 62.007 62.300 -0.225 0.000 0.930 137 V CB 1.975 33.556 31.823 -0.403 0.000 1.014 137 V HN 0.964 nan 8.190 nan 0.000 0.425 138 T N 2.248 116.594 114.554 -0.346 0.000 2.893 138 T HA 0.819 5.170 4.350 0.003 0.000 0.291 138 T C -0.509 173.947 174.700 -0.407 0.000 1.028 138 T CA 0.015 61.929 62.100 -0.310 0.000 0.995 138 T CB 1.638 70.431 68.868 -0.124 0.000 1.051 138 T HN 1.091 nan 8.240 nan 0.000 0.470 139 T N 0.231 114.535 114.554 -0.417 0.000 2.883 139 T HA 0.934 5.286 4.350 0.003 0.000 0.296 139 T C -0.002 174.490 174.700 -0.346 0.000 1.117 139 T CA -0.311 61.495 62.100 -0.490 0.000 1.006 139 T CB 1.640 70.033 68.868 -0.791 0.000 1.191 139 T HN 1.246 nan 8.240 nan 0.000 0.508 140 G N -0.631 107.906 108.800 -0.438 0.000 2.320 140 G HA2 0.340 4.301 3.960 0.003 0.000 0.297 140 G HA3 0.340 4.301 3.960 0.003 0.000 0.297 140 G C -1.351 173.283 174.900 -0.443 0.000 1.344 140 G CA -0.829 44.055 45.100 -0.360 0.000 0.851 140 G HN 0.692 nan 8.290 nan 0.000 0.567 141 W N 1.255 122.453 121.300 -0.171 0.000 3.067 141 W HA 0.403 5.064 4.660 0.002 0.000 0.417 141 W C 1.119 177.515 176.519 -0.205 0.000 1.029 141 W CA -0.153 57.024 57.345 -0.281 0.000 1.992 141 W CB 0.858 29.977 29.460 -0.569 0.000 1.122 141 W HN 0.833 nan 8.180 nan 0.000 0.681 142 G N 0.927 109.771 108.800 0.073 0.000 2.667 142 G HA2 0.299 4.261 3.960 0.003 0.000 0.250 142 G HA3 0.299 4.261 3.960 0.003 0.000 0.250 142 G C 0.089 175.022 174.900 0.055 0.000 1.212 142 G CA -0.644 44.509 45.100 0.088 0.000 0.874 142 G HN -0.017 nan 8.290 nan 0.000 0.561 143 L N -0.207 121.061 121.223 0.074 0.000 2.543 143 L HA 0.049 4.391 4.340 0.003 0.000 0.285 143 L C 1.981 178.882 176.870 0.051 0.000 1.236 143 L CA 0.521 55.400 54.840 0.065 0.000 0.871 143 L CB 0.520 42.635 42.059 0.094 0.000 1.121 143 L HN 0.793 nan 8.230 nan 0.000 0.501 144 T N -0.920 113.656 114.554 0.036 0.000 3.040 144 T HA 0.134 4.486 4.350 0.003 0.000 0.250 144 T C 0.546 175.272 174.700 0.044 0.000 1.058 144 T CA -0.242 61.874 62.100 0.027 0.000 0.988 144 T CB 0.179 69.053 68.868 0.009 0.000 0.993 144 T HN 0.598 nan 8.240 nan 0.000 0.519 145 R N -0.144 120.392 120.500 0.059 0.000 2.548 145 R HA 0.469 4.811 4.340 0.003 0.000 0.280 145 R C -1.730 174.633 176.300 0.105 0.000 1.061 145 R CA -0.862 55.282 56.100 0.074 0.000 0.915 145 R CB 1.450 31.774 30.300 0.040 0.000 1.210 145 R HN 0.236 nan 8.270 nan 0.000 0.442 150 N N 0.727 119.438 118.700 0.018 0.000 2.477 150 N HA 0.722 5.464 4.740 0.003 0.000 0.284 150 N C 0.438 175.955 175.510 0.013 0.000 1.182 150 N CA 0.568 53.633 53.050 0.025 0.000 0.949 150 N CB 1.352 39.850 38.487 0.019 0.000 1.204 150 N HN 0.857 nan 8.380 nan 0.000 0.526 151 T N -0.310 114.243 114.554 -0.002 0.000 2.898 151 T HA 0.373 4.725 4.350 0.003 0.000 0.301 151 T C -2.332 172.356 174.700 -0.020 0.000 1.049 151 T CA -1.256 60.836 62.100 -0.013 0.000 1.095 151 T CB 0.826 69.658 68.868 -0.059 0.000 0.976 151 T HN 0.423 nan 8.240 nan 0.000 0.539 152 P HA 0.233 nan 4.420 nan 0.000 0.271 152 P C 0.012 177.319 177.300 0.012 0.000 1.218 152 P CA -0.305 62.794 63.100 -0.002 0.000 0.780 152 P CB 0.808 32.503 31.700 -0.008 0.000 0.901 153 D N 1.663 122.043 120.400 -0.034 0.000 2.123 153 D HA -0.047 4.595 4.640 0.003 0.000 0.200 153 D C 0.737 177.006 176.300 -0.051 0.000 0.976 153 D CA 1.322 55.277 54.000 -0.075 0.000 0.831 153 D CB 0.136 40.879 40.800 -0.095 0.000 0.974 153 D HN 0.407 nan 8.370 nan 0.000 0.469 154 R N 0.579 120.992 120.500 -0.144 0.000 2.349 154 R HA 0.299 4.641 4.340 0.003 0.000 0.299 154 R C -0.221 175.878 176.300 -0.335 0.000 1.027 154 R CA -0.954 54.882 56.100 -0.441 0.000 0.958 154 R CB 1.263 31.220 30.300 -0.572 0.000 1.047 154 R HN -0.030 nan 8.270 nan 0.000 0.468 155 L N 2.869 123.782 121.223 -0.517 0.000 2.578 155 L HA -0.093 4.248 4.340 0.003 0.000 0.279 155 L C -0.335 176.296 176.870 -0.399 0.000 1.227 155 L CA 1.165 55.508 54.840 -0.829 0.000 0.900 155 L CB 0.308 41.980 42.059 -0.646 0.000 1.144 155 L HN 0.479 nan 8.230 nan 0.000 0.496 156 Q N 4.376 123.910 119.800 -0.443 0.000 2.241 156 Q HA 0.531 4.873 4.340 0.003 0.000 0.262 156 Q C -1.026 174.824 176.000 -0.249 0.000 1.014 156 Q CA -0.595 55.069 55.803 -0.232 0.000 0.885 156 Q CB 2.003 30.633 28.738 -0.181 0.000 1.311 156 Q HN 0.782 nan 8.270 nan 0.000 0.461 157 Q N -1.180 118.526 119.800 -0.157 0.000 2.511 157 Q HA 0.896 5.238 4.340 0.003 0.000 0.289 157 Q C -1.791 174.135 176.000 -0.123 0.000 1.021 157 Q CA -1.224 54.457 55.803 -0.203 0.000 0.785 157 Q CB 2.177 30.857 28.738 -0.097 0.000 1.472 157 Q HN 0.553 nan 8.270 nan 0.000 0.411 158 A N 0.889 123.621 122.820 -0.146 0.000 2.555 158 A HA 0.633 4.955 4.320 0.003 0.000 0.297 158 A C -1.227 176.311 177.584 -0.077 0.000 1.060 158 A CA -0.673 51.317 52.037 -0.078 0.000 0.710 158 A CB 2.120 21.082 19.000 -0.063 0.000 1.282 158 A HN 0.554 nan 8.150 nan 0.000 0.399 159 S N 1.283 116.969 115.700 -0.022 0.000 2.525 159 S HA 0.777 5.249 4.470 0.003 0.000 0.278 159 S C -0.212 174.383 174.600 -0.008 0.000 1.234 159 S CA -0.375 57.826 58.200 0.002 0.000 1.058 159 S CB 0.519 63.749 63.200 0.050 0.000 0.983 159 S HN 1.231 nan 8.310 nan 0.000 0.495 160 L N 0.565 121.778 121.223 -0.016 0.000 2.582 160 L HA 0.788 5.130 4.340 0.003 0.000 0.257 160 L C -3.187 173.669 176.870 -0.023 0.000 0.974 160 L CA -2.378 52.450 54.840 -0.021 0.000 0.851 160 L CB 2.417 44.455 42.059 -0.034 0.000 1.424 160 L HN 0.327 nan 8.230 nan 0.000 0.412 161 P HA 0.374 nan 4.420 nan 0.000 0.286 161 P C -0.828 176.458 177.300 -0.023 0.000 1.261 161 P CA -0.487 62.608 63.100 -0.008 0.000 0.821 161 P CB 1.870 33.572 31.700 0.005 0.000 1.013 162 L N 2.379 123.590 121.223 -0.020 0.000 2.439 162 L HA 0.309 4.651 4.340 0.003 0.000 0.269 162 L C 0.652 177.526 176.870 0.006 0.000 1.179 162 L CA -0.461 54.364 54.840 -0.025 0.000 0.828 162 L CB -0.028 42.028 42.059 -0.005 0.000 1.106 162 L HN 0.248 nan 8.230 nan 0.000 0.467 163 L N 1.232 122.464 121.223 0.016 0.000 2.342 163 L HA 0.414 4.756 4.340 0.003 0.000 0.271 163 L C 0.283 177.179 176.870 0.043 0.000 1.008 163 L CA -0.642 54.218 54.840 0.033 0.000 0.818 163 L CB 2.066 44.152 42.059 0.044 0.000 1.296 163 L HN 0.679 nan 8.230 nan 0.000 0.427 164 S N 0.095 115.822 115.700 0.044 0.000 2.585 164 S HA 0.144 4.616 4.470 0.003 0.000 0.273 164 S C 0.739 175.375 174.600 0.061 0.000 1.339 164 S CA -0.708 57.521 58.200 0.048 0.000 1.028 164 S CB 0.832 64.056 63.200 0.041 0.000 0.906 164 S HN 0.616 nan 8.310 nan 0.000 0.528 165 N N 1.719 120.456 118.700 0.063 0.000 2.166 165 N HA -0.099 4.643 4.740 0.003 0.000 0.186 165 N C 1.620 177.179 175.510 0.081 0.000 1.019 165 N CA 1.664 54.760 53.050 0.076 0.000 0.856 165 N CB -0.929 37.599 38.487 0.069 0.000 0.993 165 N HN 0.741 nan 8.380 nan 0.000 0.426 166 T N 1.380 115.972 114.554 0.064 0.000 2.708 166 T HA -0.115 4.237 4.350 0.003 0.000 0.266 166 T C 1.724 176.464 174.700 0.066 0.000 1.037 166 T CA 0.907 63.043 62.100 0.060 0.000 1.146 166 T CB -0.238 68.657 68.868 0.045 0.000 0.865 166 T HN 0.315 nan 8.240 nan 0.000 0.435 167 N N 0.548 119.285 118.700 0.062 0.000 2.142 167 N HA -0.104 4.638 4.740 0.003 0.000 0.186 167 N C 2.230 177.794 175.510 0.089 0.000 1.023 167 N CA 1.060 54.147 53.050 0.061 0.000 0.852 167 N CB -0.643 37.873 38.487 0.047 0.000 0.998 167 N HN 0.373 nan 8.380 nan 0.000 0.424 168 c N 1.368 120.037 118.600 0.114 0.000 2.446 168 c HA 0.060 4.632 4.570 0.003 0.000 0.277 168 c C 2.467 176.699 174.090 0.236 0.000 1.275 168 c CA 0.726 57.166 56.329 0.185 0.000 1.727 168 c CB -0.856 41.766 42.510 0.187 0.000 2.010 168 c HN 0.432 nan 8.230 nan 0.000 0.486 169 K N 0.315 120.825 120.400 0.183 0.000 2.360 169 K HA -0.114 4.208 4.320 0.003 0.000 0.201 169 K C 1.955 178.631 176.600 0.127 0.000 1.046 169 K CA 1.046 57.439 56.287 0.177 0.000 0.945 169 K CB -0.109 32.468 32.500 0.128 0.000 0.750 169 K HN 0.571 nan 8.250 nan 0.000 0.464 170 K N -0.496 119.967 120.400 0.104 0.000 2.280 170 K HA -0.190 4.132 4.320 0.003 0.000 0.202 170 K C 1.570 178.205 176.600 0.058 0.000 1.047 170 K CA 1.284 57.612 56.287 0.067 0.000 0.942 170 K CB -0.023 32.513 32.500 0.060 0.000 0.739 170 K HN 0.219 nan 8.250 nan 0.000 0.457 171 Y N -1.302 118.950 120.300 -0.080 0.000 2.447 171 Y HA 0.007 4.559 4.550 0.002 0.000 0.286 171 Y C 1.160 176.915 175.900 -0.240 0.000 1.153 171 Y CA 0.445 58.394 58.100 -0.252 0.000 1.241 171 Y CB 0.008 38.186 38.460 -0.470 0.000 1.284 171 Y HN -0.023 nan 8.280 nan 0.000 0.520 172 W N 1.407 122.805 121.300 0.163 0.000 3.047 172 W HA 0.288 4.949 4.660 0.002 0.000 0.250 172 W C 1.699 178.263 176.519 0.075 0.000 1.314 172 W CA 0.813 58.237 57.345 0.131 0.000 1.540 172 W CB -0.396 29.232 29.460 0.279 0.000 1.127 172 W HN 0.456 nan 8.180 nan 0.000 0.679 173 G N 1.351 110.282 108.800 0.218 0.000 2.614 173 G HA2 -0.491 3.471 3.960 0.003 0.000 0.303 173 G HA3 -0.491 3.471 3.960 0.003 0.000 0.303 173 G C 0.984 175.983 174.900 0.165 0.000 1.270 173 G CA 1.756 46.941 45.100 0.142 0.000 0.988 173 G HN 0.303 nan 8.290 nan 0.000 0.551 174 T N -0.865 113.759 114.554 0.117 0.000 3.163 174 T HA 0.190 4.542 4.350 0.003 0.000 0.260 174 T C 1.764 176.529 174.700 0.109 0.000 1.156 174 T CA 1.603 63.761 62.100 0.096 0.000 1.072 174 T CB 0.057 68.957 68.868 0.054 0.000 0.937 174 T HN 0.470 nan 8.240 nan 0.000 0.528 175 K N 0.836 121.338 120.400 0.170 0.000 2.366 175 K HA 0.189 4.511 4.320 0.003 0.000 0.198 175 K C 0.623 177.361 176.600 0.230 0.000 1.044 175 K CA 0.092 56.471 56.287 0.152 0.000 0.973 175 K CB -0.063 32.557 32.500 0.201 0.000 0.767 175 K HN 0.424 nan 8.250 nan 0.000 0.475 176 I N 3.080 123.801 120.570 0.251 0.000 2.379 176 I HA 0.037 4.209 4.170 0.003 0.000 0.290 176 I C 0.593 176.797 176.117 0.144 0.000 1.063 176 I CA -0.229 61.203 61.300 0.219 0.000 1.351 176 I CB 0.358 38.475 38.000 0.194 0.000 1.410 176 I HN -0.172 nan 8.210 nan 0.000 0.505 177 K N 4.625 125.105 120.400 0.134 0.000 2.210 177 K HA 0.230 4.552 4.320 0.003 0.000 0.236 177 K C 0.860 177.507 176.600 0.078 0.000 1.016 177 K CA -0.568 55.771 56.287 0.087 0.000 0.913 177 K CB 0.773 33.313 32.500 0.066 0.000 1.141 177 K HN 0.448 nan 8.250 nan 0.000 0.462 178 D N -0.394 120.041 120.400 0.058 0.000 2.263 178 D HA -0.108 4.534 4.640 0.003 0.000 0.208 178 D C 0.741 177.076 176.300 0.058 0.000 0.971 178 D CA 0.923 54.956 54.000 0.054 0.000 0.867 178 D CB -0.072 40.753 40.800 0.042 0.000 0.929 178 D HN 0.386 nan 8.370 nan 0.000 0.492 179 A N -0.456 122.402 122.820 0.062 0.000 2.577 179 A HA 0.448 4.770 4.320 0.003 0.000 0.280 179 A C 0.344 177.977 177.584 0.082 0.000 1.331 179 A CA -0.487 51.589 52.037 0.065 0.000 0.935 179 A CB -0.441 18.591 19.000 0.053 0.000 1.082 179 A HN 0.170 nan 8.150 nan 0.000 0.525 180 M N -0.169 119.482 119.600 0.084 0.000 2.535 180 M HA 0.618 5.100 4.480 0.003 0.000 0.314 180 M C -0.923 175.413 176.300 0.059 0.000 1.153 180 M CA -0.415 54.933 55.300 0.080 0.000 0.924 180 M CB 2.520 35.178 32.600 0.098 0.000 1.710 180 M HN 0.258 nan 8.290 nan 0.000 0.451 181 I N 0.983 121.585 120.570 0.052 0.000 2.656 181 I HA 0.544 4.716 4.170 0.003 0.000 0.292 181 I C -1.409 174.749 176.117 0.067 0.000 1.144 181 I CA -0.470 60.859 61.300 0.048 0.000 1.038 181 I CB 1.470 39.486 38.000 0.026 0.000 1.244 181 I HN 0.789 nan 8.210 nan 0.000 0.420 182 c N 5.720 124.352 118.600 0.054 0.000 2.399 182 c HA 1.020 5.592 4.570 0.003 0.000 0.348 182 c C 0.246 174.372 174.090 0.060 0.000 1.183 182 c CA -0.264 56.115 56.329 0.083 0.000 2.023 182 c CB 0.789 43.342 42.510 0.072 0.000 2.361 182 c HN 0.877 nan 8.230 nan 0.000 0.521 183 A N 0.771 123.654 122.820 0.106 0.000 2.605 183 A HA 0.907 5.229 4.320 0.003 0.000 0.294 183 A C -0.147 177.485 177.584 0.079 0.000 1.062 183 A CA 0.446 52.492 52.037 0.016 0.000 0.682 183 A CB 0.744 19.627 19.000 -0.194 0.000 1.278 183 A HN 2.622 nan 8.150 nan 0.000 0.410 184 G N -0.070 108.746 108.800 0.026 0.000 2.464 184 G HA2 0.496 4.458 3.960 0.003 0.000 0.216 184 G HA3 0.496 4.458 3.960 0.003 0.000 0.216 184 G C 0.863 175.764 174.900 0.002 0.000 1.186 184 G CA 1.660 46.775 45.100 0.026 0.000 1.010 184 G HN 2.699 nan 8.290 nan 0.000 0.585 185 A N -1.965 120.846 122.820 -0.016 0.000 2.847 185 A HA 0.082 4.403 4.320 0.003 0.000 0.263 185 A C 1.658 179.219 177.584 -0.040 0.000 1.391 185 A CA 2.754 54.758 52.037 -0.055 0.000 0.866 185 A CB -2.167 16.789 19.000 -0.073 0.000 1.057 185 A HN 2.638 nan 8.150 nan 0.000 0.673 186 S N -2.416 113.270 115.700 -0.022 0.000 2.663 186 S HA 0.513 4.985 4.470 0.003 0.000 0.243 186 S C 1.649 176.241 174.600 -0.012 0.000 1.009 186 S CA 1.017 59.208 58.200 -0.015 0.000 0.988 186 S CB 0.358 63.554 63.200 -0.007 0.000 0.896 186 S HN 2.446 nan 8.310 nan 0.000 0.502 187 G N 0.386 109.176 108.800 -0.017 0.000 2.184 187 G HA2 -0.176 3.786 3.960 0.003 0.000 0.206 187 G HA3 -0.176 3.786 3.960 0.003 0.000 0.206 187 G C 0.019 174.915 174.900 -0.007 0.000 0.995 187 G CA 0.015 45.108 45.100 -0.011 0.000 0.651 187 G HN 1.596 nan 8.290 nan 0.000 0.511 188 V N -2.692 117.218 119.914 -0.007 0.000 3.141 188 V HA 0.991 5.113 4.120 0.003 0.000 0.312 188 V C -0.266 175.829 176.094 0.001 0.000 1.157 188 V CA -0.150 62.148 62.300 -0.003 0.000 1.041 188 V CB 1.870 33.690 31.823 -0.006 0.000 1.071 188 V HN 1.589 nan 8.190 nan 0.000 0.441 189 S N 0.489 116.193 115.700 0.006 0.000 2.542 189 S HA 0.589 5.061 4.470 0.003 0.000 0.276 189 S C -0.546 174.063 174.600 0.014 0.000 1.148 189 S CA -0.255 57.952 58.200 0.011 0.000 0.886 189 S CB 1.856 65.054 63.200 -0.002 0.000 1.109 189 S HN 1.270 nan 8.310 nan 0.000 0.458 190 S N 1.928 117.638 115.700 0.016 0.000 2.593 190 S HA 0.660 5.132 4.470 0.003 0.000 0.269 190 S C -0.101 174.504 174.600 0.009 0.000 1.334 190 S CA -0.311 57.894 58.200 0.008 0.000 1.015 190 S CB 0.961 64.147 63.200 -0.023 0.000 0.912 190 S HN 0.870 nan 8.310 nan 0.000 0.541 191 c N 1.880 120.501 118.600 0.035 0.000 3.336 191 c HA 0.517 5.089 4.570 0.003 0.000 0.339 191 c C -0.272 173.880 174.090 0.103 0.000 1.468 191 c CA -1.056 55.315 56.329 0.071 0.000 1.287 191 c CB 1.194 43.760 42.510 0.094 0.000 1.682 191 c HN 0.991 nan 8.230 nan 0.000 0.451 192 M N 2.284 121.968 119.600 0.141 0.000 2.453 192 M HA 0.277 4.759 4.480 0.003 0.000 0.420 192 M C 1.150 177.548 176.300 0.163 0.000 1.649 192 M CA 2.485 57.882 55.300 0.160 0.000 0.937 192 M CB -0.464 32.244 32.600 0.180 0.000 2.111 192 M HN 1.361 nan 8.290 nan 0.000 0.497 193 G N 3.367 112.279 108.800 0.186 0.000 2.231 193 G HA2 -0.198 3.764 3.960 0.003 0.000 0.206 193 G HA3 -0.198 3.764 3.960 0.003 0.000 0.206 193 G C 0.341 175.404 174.900 0.272 0.000 0.996 193 G CA 0.149 45.397 45.100 0.247 0.000 0.645 193 G HN 0.720 nan 8.290 nan 0.000 0.498 194 D N 0.954 121.455 120.400 0.169 0.000 2.305 194 D HA 0.175 4.817 4.640 0.003 0.000 0.206 194 D C 1.446 177.810 176.300 0.106 0.000 0.974 194 D CA 0.718 54.793 54.000 0.125 0.000 0.871 194 D CB 0.079 40.916 40.800 0.061 0.000 0.947 194 D HN 0.331 nan 8.370 nan 0.000 0.516 195 S N -0.612 115.163 115.700 0.124 0.000 2.571 195 S HA 0.218 4.690 4.470 0.003 0.000 0.298 195 S C 1.553 176.171 174.600 0.030 0.000 1.280 195 S CA 1.005 59.284 58.200 0.131 0.000 1.052 195 S CB 0.731 64.115 63.200 0.307 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 2.163 110.967 108.800 0.006 0.000 2.253 196 G HA2 -0.215 3.747 3.960 0.003 0.000 0.251 196 G HA3 -0.215 3.747 3.960 0.003 0.000 0.251 196 G C 0.486 175.408 174.900 0.036 0.000 0.998 196 G CA 0.167 45.253 45.100 -0.023 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.926 109.761 108.800 0.059 0.000 2.651 197 G HA2 0.567 4.529 3.960 0.003 0.000 0.260 197 G HA3 0.567 4.529 3.960 0.003 0.000 0.260 197 G C -1.880 173.062 174.900 0.069 0.000 1.216 197 G CA -0.081 45.059 45.100 0.067 0.000 0.913 197 G HN 0.423 nan 8.290 nan 0.000 0.535 198 P HA 0.346 nan 4.420 nan 0.000 0.284 198 P C -1.195 176.064 177.300 -0.068 0.000 1.258 198 P CA -0.593 62.513 63.100 0.009 0.000 0.824 198 P CB 2.080 33.816 31.700 0.059 0.000 1.038 199 L N 4.274 125.424 121.223 -0.122 0.000 2.377 199 L HA 0.396 4.738 4.340 0.003 0.000 0.270 199 L C -0.779 175.958 176.870 -0.221 0.000 0.991 199 L CA -0.823 53.860 54.840 -0.262 0.000 0.851 199 L CB 1.056 42.814 42.059 -0.502 0.000 1.218 199 L HN 0.201 nan 8.230 nan 0.000 0.420 200 V N 1.554 121.371 119.914 -0.162 0.000 2.667 200 V HA 0.849 4.971 4.120 0.003 0.000 0.308 200 V C -0.257 175.939 176.094 0.170 0.000 1.048 200 V CA -0.591 61.698 62.300 -0.018 0.000 0.928 200 V CB 1.288 33.173 31.823 0.104 0.000 1.004 200 V HN 0.828 nan 8.190 nan 0.000 0.444 201 c N 2.597 121.282 118.600 0.142 0.000 2.802 201 c HA 0.599 5.171 4.570 0.003 0.000 0.307 201 c C -0.023 174.124 174.090 0.095 0.000 1.222 201 c CA -1.047 55.374 56.329 0.153 0.000 1.580 201 c CB 1.850 44.338 42.510 -0.036 0.000 2.119 201 c HN 0.995 nan 8.230 nan 0.000 0.479 202 K N 1.475 121.805 120.400 -0.117 0.000 2.276 202 K HA 0.330 4.652 4.320 0.003 0.000 0.283 202 K C -0.320 176.262 176.600 -0.030 0.000 1.044 202 K CA 0.058 56.169 56.287 -0.293 0.000 0.944 202 K CB 0.725 32.908 32.500 -0.527 0.000 1.012 202 K HN 0.542 nan 8.250 nan 0.000 0.472 203 K N 3.503 123.890 120.400 -0.022 0.000 2.572 203 K HA 0.094 4.416 4.320 0.003 0.000 0.244 203 K C -0.834 175.737 176.600 -0.049 0.000 0.965 203 K CA -0.367 55.935 56.287 0.025 0.000 0.943 203 K CB 0.421 32.991 32.500 0.117 0.000 1.154 203 K HN 0.581 nan 8.250 nan 0.000 0.447 204 N N 3.089 121.747 118.700 -0.070 0.000 2.735 204 N HA -0.210 4.532 4.740 0.003 0.000 0.248 204 N C 0.549 176.006 175.510 -0.088 0.000 1.083 204 N CA 1.462 54.470 53.050 -0.070 0.000 0.703 204 N CB -1.279 37.178 38.487 -0.051 0.000 1.005 204 N HN 1.101 nan 8.380 nan 0.000 0.550 205 G N -1.955 106.762 108.800 -0.139 0.000 2.225 205 G HA2 -0.173 3.789 3.960 0.003 0.000 0.254 205 G HA3 -0.173 3.789 3.960 0.003 0.000 0.254 205 G C 0.163 174.915 174.900 -0.246 0.000 0.988 205 G CA 0.798 45.784 45.100 -0.189 0.000 0.625 205 G HN 1.252 nan 8.290 nan 0.000 0.527 206 A N -0.191 122.524 122.820 -0.176 0.000 2.276 206 A HA 0.615 4.937 4.320 0.003 0.000 0.316 206 A C -0.011 177.492 177.584 -0.136 0.000 1.229 206 A CA -0.533 51.432 52.037 -0.118 0.000 0.851 206 A CB 0.347 19.332 19.000 -0.025 0.000 1.165 206 A HN 0.595 nan 8.150 nan 0.000 0.513 207 W N 2.228 123.551 121.300 0.038 0.000 2.397 207 W HA 0.331 4.994 4.660 0.004 0.000 0.327 207 W C 0.232 176.625 176.519 -0.210 0.000 1.421 207 W CA 0.718 58.052 57.345 -0.019 0.000 1.288 207 W CB 0.728 30.264 29.460 0.126 0.000 1.312 207 W HN 0.583 nan 8.180 nan 0.000 0.559 208 T N 4.589 119.175 114.554 0.054 0.000 2.841 208 T HA 0.292 4.644 4.350 0.003 0.000 0.283 208 T C -0.857 173.746 174.700 -0.162 0.000 1.000 208 T CA -0.903 61.155 62.100 -0.070 0.000 0.977 208 T CB 1.365 70.254 68.868 0.034 0.000 0.979 208 T HN 0.138 nan 8.240 nan 0.000 0.446 209 L N 4.468 125.573 121.223 -0.198 0.000 2.485 209 L HA 0.232 4.574 4.340 0.003 0.000 0.279 209 L C 0.757 177.489 176.870 -0.230 0.000 1.124 209 L CA 0.563 55.284 54.840 -0.199 0.000 0.888 209 L CB 0.083 42.051 42.059 -0.151 0.000 1.217 209 L HN 0.608 nan 8.230 nan 0.000 0.464 210 V N 4.163 123.886 119.914 -0.320 0.000 3.085 210 V HA 0.445 4.567 4.120 0.003 0.000 0.245 210 V C 1.008 176.968 176.094 -0.223 0.000 1.114 210 V CA 0.764 62.815 62.300 -0.415 0.000 1.108 210 V CB 0.097 31.509 31.823 -0.686 0.000 0.798 210 V HN 0.846 nan 8.190 nan 0.000 0.471 211 G N -0.608 108.084 108.800 -0.180 0.000 2.690 211 G HA2 0.713 4.675 3.960 0.003 0.000 0.291 211 G HA3 0.713 4.675 3.960 0.003 0.000 0.291 211 G C -1.680 173.245 174.900 0.042 0.000 1.403 211 G CA -0.544 44.521 45.100 -0.059 0.000 0.864 211 G HN 0.024 nan 8.290 nan 0.000 0.480 212 I N 0.940 121.607 120.570 0.162 0.000 2.466 212 I HA 0.241 4.413 4.170 0.003 0.000 0.289 212 I C 0.116 176.370 176.117 0.229 0.000 1.026 212 I CA -1.040 60.356 61.300 0.161 0.000 1.078 212 I CB 2.238 40.297 38.000 0.099 0.000 1.249 212 I HN 0.161 nan 8.210 nan 0.000 0.429 213 V N 5.216 125.260 119.914 0.217 0.000 2.625 213 V HA -0.080 4.042 4.120 0.003 0.000 0.305 213 V C 0.846 176.937 176.094 -0.005 0.000 1.055 213 V CA 0.872 63.162 62.300 -0.016 0.000 1.209 213 V CB 0.641 32.478 31.823 0.023 0.000 0.877 213 V HN 0.986 nan 8.190 nan 0.000 0.489 214 S N 4.846 120.446 115.700 -0.167 0.000 3.393 214 S HA 0.391 4.863 4.470 0.003 0.000 0.209 214 S C -0.102 174.516 174.600 0.031 0.000 0.897 214 S CA 0.057 58.310 58.200 0.088 0.000 0.825 214 S CB 0.587 63.847 63.200 0.100 0.000 0.898 214 S HN 0.890 nan 8.310 nan 0.000 0.615 215 W N -0.086 121.035 121.300 -0.297 0.000 2.961 215 W HA 0.650 5.311 4.660 0.002 0.000 0.368 215 W C -0.125 176.189 176.519 -0.342 0.000 1.213 215 W CA -0.387 56.769 57.345 -0.315 0.000 1.173 215 W CB 0.261 29.521 29.460 -0.333 0.000 1.487 215 W HN 0.676 nan 8.180 nan 0.000 0.585 216 G N 0.330 109.143 108.800 0.021 0.000 2.452 216 G HA2 0.255 4.217 3.960 0.003 0.000 0.224 216 G HA3 0.255 4.217 3.960 0.003 0.000 0.224 216 G C -1.055 174.031 174.900 0.311 0.000 1.208 216 G CA -0.182 44.862 45.100 -0.093 0.000 0.946 216 G HN 0.821 nan 8.290 nan 0.000 0.481 217 S N -0.063 115.872 115.700 0.393 0.000 2.563 217 S HA 0.286 4.758 4.470 0.003 0.000 0.294 217 S C 1.453 176.130 174.600 0.128 0.000 1.279 217 S CA 0.831 59.223 58.200 0.320 0.000 1.069 217 S CB 0.585 63.849 63.200 0.107 0.000 0.828 217 S HN 0.885 nan 8.310 nan 0.000 0.497 218 S N 2.847 118.615 115.700 0.114 0.000 2.607 218 S HA 0.007 4.479 4.470 0.003 0.000 0.224 218 S C 1.443 175.868 174.600 -0.292 0.000 0.969 218 S CA 0.880 59.080 58.200 -0.000 0.000 0.927 218 S CB -0.133 63.107 63.200 0.067 0.000 0.772 218 S HN 0.968 nan 8.310 nan 0.000 0.533 219 T N -3.167 111.116 114.554 -0.452 0.000 3.170 219 T HA 0.186 4.538 4.350 0.003 0.000 0.288 219 T C 0.533 174.811 174.700 -0.704 0.000 0.992 219 T CA -0.135 61.288 62.100 -1.128 0.000 0.909 219 T CB -0.875 67.632 68.868 -0.602 0.000 1.133 219 T HN 0.200 nan 8.240 nan 0.000 0.530 220 c N 1.881 120.287 118.600 -0.323 0.000 4.350 220 c HA -0.145 4.427 4.570 0.003 0.000 0.302 220 c C 1.013 175.056 174.090 -0.078 0.000 1.390 220 c CA 0.366 56.625 56.329 -0.117 0.000 2.016 220 c CB -3.290 39.205 42.510 -0.025 0.000 1.271 220 c HN 0.910 nan 8.230 nan 0.000 0.760 221 S N 0.805 116.451 115.700 -0.091 0.000 2.537 221 S HA 0.326 4.798 4.470 0.003 0.000 0.286 221 S C 1.463 176.026 174.600 -0.062 0.000 1.299 221 S CA 0.638 58.794 58.200 -0.073 0.000 1.067 221 S CB 0.821 63.963 63.200 -0.096 0.000 0.864 221 S HN 0.933 nan 8.310 nan 0.000 0.494 222 T N 1.030 115.556 114.554 -0.046 0.000 3.148 222 T HA 0.039 4.391 4.350 0.003 0.000 0.253 222 T C 1.210 175.874 174.700 -0.060 0.000 1.134 222 T CA 0.591 62.667 62.100 -0.039 0.000 1.051 222 T CB -0.324 68.533 68.868 -0.020 0.000 0.959 222 T HN 0.620 nan 8.240 nan 0.000 0.525 223 S N -0.391 115.252 115.700 -0.094 0.000 2.578 223 S HA 0.277 4.749 4.470 0.003 0.000 0.231 223 S C 0.330 174.798 174.600 -0.221 0.000 0.994 223 S CA -0.637 57.490 58.200 -0.122 0.000 0.956 223 S CB 0.083 63.221 63.200 -0.103 0.000 0.870 223 S HN 0.338 nan 8.310 nan 0.000 0.494 224 T N 4.408 118.809 114.554 -0.254 0.000 2.855 224 T HA 0.550 4.902 4.350 0.003 0.000 0.281 224 T C -3.035 171.551 174.700 -0.190 0.000 1.007 224 T CA -1.609 60.226 62.100 -0.441 0.000 1.009 224 T CB 1.604 70.170 68.868 -0.503 0.000 0.983 224 T HN -0.007 nan 8.240 nan 0.000 0.455 225 P HA 0.271 nan 4.420 nan 0.000 0.267 225 P C 0.022 177.430 177.300 0.180 0.000 1.205 225 P CA -0.128 63.029 63.100 0.095 0.000 0.765 225 P CB 0.377 32.192 31.700 0.192 0.000 0.828 226 G N 2.188 111.030 108.800 0.069 0.000 2.420 226 G HA2 0.479 4.441 3.960 0.003 0.000 0.284 226 G HA3 0.479 4.441 3.960 0.003 0.000 0.284 226 G C -0.862 173.885 174.900 -0.255 0.000 1.177 226 G CA -0.367 44.673 45.100 -0.099 0.000 0.841 226 G HN 0.341 nan 8.290 nan 0.000 0.527 227 V N 1.813 121.268 119.914 -0.765 0.000 2.459 227 V HA 0.503 4.625 4.120 0.003 0.000 0.295 227 V C -0.984 174.631 176.094 -0.799 0.000 1.029 227 V CA -0.686 61.105 62.300 -0.849 0.000 0.874 227 V CB 0.868 31.599 31.823 -1.820 0.000 0.985 227 V HN 0.636 nan 8.190 nan 0.000 0.438 228 Y N 1.418 121.546 120.300 -0.285 0.000 2.570 228 Y HA 0.744 5.296 4.550 0.003 0.000 0.345 228 Y C 0.477 176.339 175.900 -0.063 0.000 1.014 228 Y CA -1.076 56.942 58.100 -0.137 0.000 1.063 228 Y CB 1.724 40.120 38.460 -0.106 0.000 1.272 228 Y HN 0.718 nan 8.280 nan 0.000 0.477 229 A N 2.222 125.129 122.820 0.145 0.000 2.454 229 A HA 0.316 4.638 4.320 0.003 0.000 0.260 229 A C 0.267 177.909 177.584 0.095 0.000 1.106 229 A CA -0.516 51.591 52.037 0.117 0.000 0.780 229 A CB -0.035 19.031 19.000 0.110 0.000 1.044 229 A HN 0.791 nan 8.150 nan 0.000 0.498 230 R N 3.498 124.044 120.500 0.076 0.000 2.309 230 R HA 0.253 4.595 4.340 0.003 0.000 0.331 230 R C 0.410 176.741 176.300 0.052 0.000 1.116 230 R CA -0.306 55.826 56.100 0.053 0.000 0.970 230 R CB 0.140 30.476 30.300 0.059 0.000 1.024 230 R HN 0.567 nan 8.270 nan 0.000 0.472 231 V N 3.219 123.151 119.914 0.030 0.000 2.469 231 V HA -0.271 3.850 4.120 0.003 0.000 0.251 231 V C 2.377 178.509 176.094 0.063 0.000 1.064 231 V CA 2.352 64.677 62.300 0.041 0.000 1.066 231 V CB -0.684 31.139 31.823 0.001 0.000 0.667 231 V HN 0.925 nan 8.190 nan 0.000 0.461 232 T N -0.949 113.648 114.554 0.072 0.000 2.833 232 T HA -0.112 4.240 4.350 0.003 0.000 0.269 232 T C 1.747 176.498 174.700 0.085 0.000 1.054 232 T CA 1.399 63.559 62.100 0.099 0.000 1.135 232 T CB -0.377 68.574 68.868 0.138 0.000 0.869 232 T HN 0.495 nan 8.240 nan 0.000 0.466 233 A N 0.498 123.364 122.820 0.078 0.000 2.208 233 A HA 0.511 4.833 4.320 0.003 0.000 0.209 233 A C 1.993 179.627 177.584 0.083 0.000 1.161 233 A CA 0.307 52.387 52.037 0.072 0.000 0.782 233 A CB -0.375 18.663 19.000 0.062 0.000 0.816 233 A HN 0.572 nan 8.150 nan 0.000 0.477 234 L N -1.893 119.391 121.223 0.101 0.000 2.920 234 L HA 0.169 4.511 4.340 0.003 0.000 0.257 234 L C 1.849 178.850 176.870 0.220 0.000 1.150 234 L CA 0.028 54.958 54.840 0.150 0.000 0.959 234 L CB 0.546 42.675 42.059 0.117 0.000 1.321 234 L HN 0.151 nan 8.230 nan 0.000 0.555 235 V N 0.603 120.601 119.914 0.140 0.000 2.626 235 V HA -0.232 3.890 4.120 0.003 0.000 0.252 235 V C 1.845 177.983 176.094 0.073 0.000 1.067 235 V CA 2.162 64.522 62.300 0.100 0.000 1.081 235 V CB -0.265 31.594 31.823 0.059 0.000 0.686 235 V HN 0.554 nan 8.190 nan 0.000 0.468 236 N N -1.254 117.501 118.700 0.092 0.000 2.166 236 N HA -0.234 4.508 4.740 0.003 0.000 0.186 236 N C 1.594 177.145 175.510 0.068 0.000 1.019 236 N CA 1.578 54.663 53.050 0.059 0.000 0.856 236 N CB -0.297 38.232 38.487 0.069 0.000 0.993 236 N HN 0.754 nan 8.380 nan 0.000 0.426 237 W N 1.857 123.142 121.300 -0.025 0.000 2.363 237 W HA -0.112 4.550 4.660 0.003 0.000 0.296 237 W C 1.757 178.232 176.519 -0.072 0.000 1.212 237 W CA 0.761 58.089 57.345 -0.028 0.000 1.260 237 W CB -0.443 29.020 29.460 0.005 0.000 1.131 237 W HN -0.251 nan 8.180 nan 0.000 0.530 238 V N 1.372 121.227 119.914 -0.100 0.000 2.237 238 V HA -0.365 3.757 4.120 0.003 0.000 0.245 238 V C 2.650 178.449 176.094 -0.492 0.000 1.046 238 V CA 2.322 64.390 62.300 -0.386 0.000 1.007 238 V CB -1.159 30.606 31.823 -0.097 0.000 0.638 238 V HN 0.199 nan 8.190 nan 0.000 0.445 239 Q N -0.216 119.406 119.800 -0.296 0.000 2.096 239 Q HA -0.271 4.071 4.340 0.003 0.000 0.204 239 Q C 2.235 178.035 176.000 -0.334 0.000 0.982 239 Q CA 1.841 57.472 55.803 -0.286 0.000 0.850 239 Q CB -0.459 28.181 28.738 -0.163 0.000 0.901 239 Q HN 0.718 nan 8.270 nan 0.000 0.422 240 Q N -0.366 119.246 119.800 -0.314 0.000 2.124 240 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 240 Q C 2.060 177.812 176.000 -0.413 0.000 0.977 240 Q CA 1.679 57.308 55.803 -0.289 0.000 0.850 240 Q CB -0.028 28.590 28.738 -0.200 0.000 0.901 240 Q HN 0.359 nan 8.270 nan 0.000 0.429 241 T N 1.177 115.330 114.554 -0.668 0.000 2.821 241 T HA -0.055 4.297 4.350 0.003 0.000 0.267 241 T C 1.812 176.019 174.700 -0.822 0.000 1.046 241 T CA 0.773 62.397 62.100 -0.794 0.000 1.139 241 T CB -0.098 68.059 68.868 -1.184 0.000 0.871 241 T HN 0.176 nan 8.240 nan 0.000 0.454 242 L N 0.854 121.533 121.223 -0.907 0.000 2.056 242 L HA -0.016 4.326 4.340 0.003 0.000 0.207 242 L C 3.095 179.686 176.870 -0.464 0.000 1.078 242 L CA 1.242 55.514 54.840 -0.948 0.000 0.749 242 L CB -0.805 40.714 42.059 -0.899 0.000 0.901 242 L HN 0.232 nan 8.230 nan 0.000 0.433 243 A N 0.082 122.691 122.820 -0.351 0.000 2.019 243 A HA -0.055 4.267 4.320 0.003 0.000 0.219 243 A C 2.341 179.838 177.584 -0.145 0.000 1.164 243 A CA 1.629 53.545 52.037 -0.202 0.000 0.644 243 A CB -0.445 18.453 19.000 -0.169 0.000 0.805 243 A HN 0.412 nan 8.150 nan 0.000 0.449 244 A N -1.240 121.475 122.820 -0.174 0.000 2.238 244 A HA 0.240 4.562 4.320 0.003 0.000 0.210 244 A C 0.785 178.349 177.584 -0.033 0.000 1.179 244 A CA 0.035 52.017 52.037 -0.090 0.000 0.827 244 A CB -0.010 18.938 19.000 -0.087 0.000 0.856 244 A HN 0.510 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.670 118.700 -0.049 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.116 53.050 0.110 0.000 0.885 245 N CB 0.000 38.583 38.487 0.160 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667