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 1l5t_1_B DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSQ PEATKcFQWQ RNMRKVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRDTA GWNVPIGTLR PFLNWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFIREST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSH DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYLGSG YFTAIQNLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.293 176.300 -0.011 0.000 0.893 4 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 4 R CB 0.000 nan 30.300 nan 0.000 0.687 5 S N -1.367 114.327 115.700 -0.011 0.000 2.884 5 S HA 0.285 4.789 4.470 0.057 0.000 0.258 5 S C -0.968 173.626 174.600 -0.010 0.000 0.705 5 S CA -0.133 58.055 58.200 -0.020 0.000 0.984 5 S CB -0.104 63.077 63.200 -0.032 0.000 1.233 5 S HN 1.605 nan 8.310 nan 0.000 0.542 6 V N 3.637 123.547 119.914 -0.007 0.000 2.508 6 V HA 0.367 4.522 4.120 0.057 0.000 0.281 6 V C 0.463 176.582 176.094 0.042 0.000 1.041 6 V CA 0.109 62.427 62.300 0.030 0.000 1.016 6 V CB 1.255 33.125 31.823 0.079 0.000 0.984 6 V HN 0.782 nan 8.190 nan 0.000 0.478 7 Q N 4.639 124.463 119.800 0.039 0.000 2.398 7 Q HA 0.186 4.560 4.340 0.057 0.000 0.251 7 Q C -0.553 175.492 176.000 0.074 0.000 0.999 7 Q CA -0.257 55.576 55.803 0.050 0.000 0.874 7 Q CB 1.428 30.171 28.738 0.009 0.000 1.215 7 Q HN 0.776 nan 8.270 nan 0.000 0.470 8 W N 2.216 123.498 121.300 -0.031 0.000 2.161 8 W HA 0.176 4.873 4.660 0.062 0.000 0.344 8 W C -0.440 176.061 176.519 -0.031 0.000 1.262 8 W CA -0.484 56.864 57.345 0.004 0.000 1.270 8 W CB 1.422 30.931 29.460 0.082 0.000 1.126 8 W HN 0.482 nan 8.180 nan 0.000 0.598 9 c N 4.388 122.922 118.600 -0.111 0.000 2.298 9 c HA 0.710 5.315 4.570 0.057 0.000 0.323 9 c C 0.181 174.301 174.090 0.050 0.000 1.284 9 c CA -0.425 55.869 56.329 -0.059 0.000 1.577 9 c CB -0.635 41.768 42.510 -0.178 0.000 2.249 9 c HN 0.555 nan 8.230 nan 0.000 0.497 10 A N 4.648 127.486 122.820 0.030 0.000 2.289 10 A HA 0.509 4.863 4.320 0.057 0.000 0.298 10 A C 0.840 178.407 177.584 -0.029 0.000 1.208 10 A CA -0.082 51.957 52.037 0.004 0.000 0.845 10 A CB 0.651 19.613 19.000 -0.063 0.000 1.125 10 A HN 1.676 nan 8.150 nan 0.000 0.517 11 V N 0.883 120.781 119.914 -0.028 0.000 3.506 11 V HA 0.229 4.384 4.120 0.057 0.000 0.263 11 V C 0.766 176.844 176.094 -0.028 0.000 1.203 11 V CA 1.173 63.447 62.300 -0.044 0.000 1.133 11 V CB -1.226 30.562 31.823 -0.059 0.000 0.802 11 V HN 1.048 nan 8.190 nan 0.000 0.459 12 S N -1.509 114.179 115.700 -0.019 0.000 2.697 12 S HA 0.460 4.965 4.470 0.057 0.000 0.289 12 S C 0.444 175.037 174.600 -0.012 0.000 1.149 12 S CA -0.596 57.598 58.200 -0.009 0.000 0.850 12 S CB 2.084 65.285 63.200 0.001 0.000 1.151 12 S HN 0.136 nan 8.310 nan 0.000 0.491 13 Q N -0.096 119.706 119.800 0.003 0.000 2.096 13 Q HA 0.105 4.480 4.340 0.057 0.000 0.197 13 Q C -0.933 175.069 176.000 0.003 0.000 0.964 13 Q CA 1.234 57.043 55.803 0.011 0.000 0.838 13 Q CB -1.648 27.109 28.738 0.033 0.000 0.906 13 Q HN 0.587 nan 8.270 nan 0.000 0.444 14 P HA -0.152 nan 4.420 nan 0.000 0.217 14 P C 1.018 178.309 177.300 -0.014 0.000 1.148 14 P CA 1.286 64.392 63.100 0.009 0.000 0.828 14 P CB -0.066 31.643 31.700 0.015 0.000 0.783 15 E N -0.648 119.535 120.200 -0.027 0.000 2.072 15 E HA -0.129 4.255 4.350 0.057 0.000 0.191 15 E C 2.081 178.613 176.600 -0.112 0.000 0.985 15 E CA 1.069 57.439 56.400 -0.050 0.000 0.801 15 E CB -0.416 29.263 29.700 -0.035 0.000 0.750 15 E HN 0.134 nan 8.360 nan 0.000 0.452 16 A N 0.804 123.533 122.820 -0.150 0.000 1.883 16 A HA -0.195 4.160 4.320 0.057 0.000 0.217 16 A C 2.393 179.707 177.584 -0.450 0.000 1.186 16 A CA 2.023 53.834 52.037 -0.377 0.000 0.624 16 A CB -0.990 17.852 19.000 -0.263 0.000 0.822 16 A HN 0.184 nan 8.150 nan 0.000 0.444 17 T N -0.435 114.054 114.554 -0.109 0.000 2.759 17 T HA -0.159 4.226 4.350 0.057 0.000 0.269 17 T C 1.932 176.651 174.700 0.033 0.000 1.042 17 T CA 1.741 63.874 62.100 0.055 0.000 1.140 17 T CB -0.181 68.741 68.868 0.090 0.000 0.864 17 T HN 0.627 nan 8.240 nan 0.000 0.455 18 K N 0.105 120.506 120.400 0.001 0.000 2.288 18 K HA -0.033 4.321 4.320 0.057 0.000 0.201 18 K C 2.545 179.195 176.600 0.084 0.000 1.048 18 K CA 0.786 57.118 56.287 0.076 0.000 0.956 18 K CB -0.382 32.149 32.500 0.052 0.000 0.746 18 K HN 0.358 nan 8.250 nan 0.000 0.461 19 c N 0.535 119.101 118.600 -0.056 0.000 2.486 19 c HA 0.006 4.611 4.570 0.057 0.000 0.279 19 c C 2.272 176.352 174.090 -0.016 0.000 1.302 19 c CA 0.095 56.412 56.329 -0.020 0.000 1.720 19 c CB -1.126 41.286 42.510 -0.164 0.000 2.030 19 c HN 0.510 nan 8.230 nan 0.000 0.490 20 F N 1.300 121.265 119.950 0.026 0.000 2.095 20 F HA -0.139 4.422 4.527 0.058 0.000 0.298 20 F C 2.576 178.318 175.800 -0.096 0.000 1.104 20 F CA 1.874 59.855 58.000 -0.033 0.000 1.232 20 F CB -1.475 37.512 39.000 -0.021 0.000 0.987 20 F HN 0.328 nan 8.300 nan 0.000 0.475 21 Q N -1.125 118.724 119.800 0.081 0.000 2.077 21 Q HA -0.280 4.095 4.340 0.057 0.000 0.206 21 Q C 2.186 177.886 176.000 -0.501 0.000 0.989 21 Q CA 2.134 57.860 55.803 -0.128 0.000 0.853 21 Q CB -0.535 28.196 28.738 -0.012 0.000 0.907 21 Q HN 0.536 nan 8.270 nan 0.000 0.418 22 W N 1.402 122.287 121.300 -0.691 0.000 2.355 22 W HA -0.210 4.483 4.660 0.055 0.000 0.309 22 W C 2.192 178.400 176.519 -0.519 0.000 1.206 22 W CA 1.893 58.687 57.345 -0.918 0.000 1.284 22 W CB -0.779 28.488 29.460 -0.321 0.000 1.145 22 W HN 0.296 nan 8.180 nan 0.000 0.502 23 Q N 0.847 120.505 119.800 -0.237 0.000 2.061 23 Q HA -0.278 4.096 4.340 0.057 0.000 0.204 23 Q C 2.282 178.159 176.000 -0.205 0.000 0.984 23 Q CA 2.613 58.259 55.803 -0.261 0.000 0.846 23 Q CB -0.803 27.879 28.738 -0.093 0.000 0.902 23 Q HN 0.427 nan 8.270 nan 0.000 0.421 24 R N -0.519 119.883 120.500 -0.163 0.000 2.307 24 R HA 0.020 4.394 4.340 0.057 0.000 0.199 24 R C 1.289 177.491 176.300 -0.163 0.000 1.000 24 R CA 0.986 57.007 56.100 -0.132 0.000 1.023 24 R CB -0.069 30.174 30.300 -0.094 0.000 0.908 24 R HN 0.318 nan 8.270 nan 0.000 0.473 25 N N -0.163 118.361 118.700 -0.293 0.000 2.415 25 N HA 0.041 4.816 4.740 0.057 0.000 0.174 25 N C 1.254 176.728 175.510 -0.060 0.000 1.048 25 N CA 0.432 53.280 53.050 -0.336 0.000 0.895 25 N CB 0.264 38.187 38.487 -0.941 0.000 1.036 25 N HN 0.231 nan 8.380 nan 0.000 0.449 26 M N 0.524 120.080 119.600 -0.072 0.000 2.349 26 M HA 0.013 4.527 4.480 0.057 0.000 0.266 26 M C 1.975 178.301 176.300 0.042 0.000 1.076 26 M CA 0.727 56.066 55.300 0.065 0.000 1.126 26 M CB -0.603 31.914 32.600 -0.138 0.000 1.392 26 M HN 0.073 nan 8.290 nan 0.000 0.440 27 R N 0.787 121.277 120.500 -0.017 0.000 2.064 27 R HA -0.165 4.210 4.340 0.057 0.000 0.228 27 R C 2.287 178.604 176.300 0.028 0.000 1.144 27 R CA 1.855 57.948 56.100 -0.011 0.000 0.932 27 R CB -0.295 29.984 30.300 -0.034 0.000 0.833 27 R HN 0.307 nan 8.270 nan 0.000 0.429 28 K N 0.333 120.761 120.400 0.045 0.000 2.052 28 K HA -0.188 4.167 4.320 0.057 0.000 0.215 28 K C 1.617 178.272 176.600 0.090 0.000 1.053 28 K CA 2.067 58.397 56.287 0.071 0.000 0.934 28 K CB -0.542 32.017 32.500 0.100 0.000 0.717 28 K HN 0.203 nan 8.250 nan 0.000 0.450 29 V N 1.378 121.378 119.914 0.144 0.000 3.630 29 V HA 0.032 4.186 4.120 0.057 0.000 0.273 29 V C -0.084 176.040 176.094 0.050 0.000 1.248 29 V CA 0.646 63.002 62.300 0.094 0.000 1.170 29 V CB -1.271 30.608 31.823 0.092 0.000 0.899 29 V HN 0.557 nan 8.190 nan 0.000 0.457 30 R N 0.490 121.017 120.500 0.045 0.000 3.333 30 R HA -0.157 4.218 4.340 0.057 0.000 0.256 30 R C 0.407 176.718 176.300 0.018 0.000 1.010 30 R CA 0.862 56.975 56.100 0.022 0.000 0.680 30 R CB -1.760 28.548 30.300 0.013 0.000 1.102 30 R HN 0.705 nan 8.270 nan 0.000 0.440 31 G N -0.274 108.543 108.800 0.030 0.000 2.705 31 G HA2 0.717 4.711 3.960 0.057 0.000 0.299 31 G HA3 0.717 4.711 3.960 0.057 0.000 0.299 31 G C -2.429 172.469 174.900 -0.003 0.000 1.315 31 G CA -1.219 43.895 45.100 0.024 0.000 1.045 31 G HN 0.076 nan 8.290 nan 0.000 0.517 32 P HA 0.193 nan 4.420 nan 0.000 0.268 32 P C -2.494 174.752 177.300 -0.089 0.000 1.205 32 P CA -0.784 62.294 63.100 -0.037 0.000 0.771 32 P CB 0.574 32.258 31.700 -0.026 0.000 0.858 33 P HA 0.124 nan 4.420 nan 0.000 0.275 33 P C -0.789 176.389 177.300 -0.202 0.000 1.228 33 P CA -0.065 62.952 63.100 -0.139 0.000 0.786 33 P CB 1.052 32.700 31.700 -0.086 0.000 0.927 34 V N 1.959 121.695 119.914 -0.296 0.000 2.686 34 V HA 0.375 4.530 4.120 0.057 0.000 0.306 34 V C -0.374 175.595 176.094 -0.208 0.000 1.065 34 V CA -0.308 61.785 62.300 -0.345 0.000 0.894 34 V CB 2.141 33.470 31.823 -0.822 0.000 1.004 34 V HN 0.724 nan 8.190 nan 0.000 0.424 35 S N 4.841 120.493 115.700 -0.081 0.000 2.745 35 S HA 0.792 5.296 4.470 0.057 0.000 0.292 35 S C -0.596 174.038 174.600 0.057 0.000 1.133 35 S CA -0.653 57.547 58.200 -0.001 0.000 0.998 35 S CB 1.746 64.956 63.200 0.016 0.000 1.087 35 S HN 0.916 nan 8.310 nan 0.000 0.551 36 c N 1.208 119.878 118.600 0.118 0.000 2.802 36 c HA 0.718 5.323 4.570 0.057 0.000 0.307 36 c C -0.900 173.257 174.090 0.111 0.000 1.222 36 c CA -0.732 55.655 56.329 0.097 0.000 1.580 36 c CB 0.880 43.356 42.510 -0.056 0.000 2.119 36 c HN 0.699 nan 8.230 nan 0.000 0.479 37 I N 2.643 123.246 120.570 0.056 0.000 2.534 37 I HA 0.387 4.591 4.170 0.057 0.000 0.288 37 I C -0.341 175.781 176.117 0.008 0.000 1.077 37 I CA -0.317 61.008 61.300 0.041 0.000 1.051 37 I CB 1.707 39.714 38.000 0.012 0.000 1.234 37 I HN 0.627 nan 8.210 nan 0.000 0.425 38 K N 6.140 126.553 120.400 0.023 0.000 2.143 38 K HA 0.560 4.914 4.320 0.057 0.000 0.272 38 K C -0.567 176.027 176.600 -0.010 0.000 1.001 38 K CA -0.441 55.846 56.287 -0.000 0.000 0.915 38 K CB 1.281 33.799 32.500 0.030 0.000 1.047 38 K HN 0.476 nan 8.250 nan 0.000 0.458 39 R N 1.247 121.730 120.500 -0.027 0.000 2.831 39 R HA 0.291 4.665 4.340 0.057 0.000 0.266 39 R C -0.235 176.042 176.300 -0.037 0.000 1.051 39 R CA -0.641 55.436 56.100 -0.039 0.000 0.943 39 R CB 0.670 30.930 30.300 -0.066 0.000 1.228 39 R HN 0.585 nan 8.270 nan 0.000 0.467 40 D N -0.548 119.828 120.400 -0.040 0.000 2.369 40 D HA 0.107 4.781 4.640 0.057 0.000 0.211 40 D C -0.096 176.176 176.300 -0.048 0.000 1.077 40 D CA 0.385 54.366 54.000 -0.032 0.000 0.842 40 D CB 0.571 41.360 40.800 -0.018 0.000 0.947 40 D HN 0.416 nan 8.370 nan 0.000 0.509 41 S N -1.239 114.411 115.700 -0.082 0.000 2.567 41 S HA 0.343 4.847 4.470 0.057 0.000 0.270 41 S C -2.679 171.788 174.600 -0.221 0.000 1.152 41 S CA -0.983 57.142 58.200 -0.125 0.000 0.835 41 S CB 2.278 65.420 63.200 -0.098 0.000 1.115 41 S HN -0.373 nan 8.310 nan 0.000 0.459 42 P HA -0.077 nan 4.420 nan 0.000 0.216 42 P C 1.442 178.443 177.300 -0.498 0.000 1.150 42 P CA 0.722 63.502 63.100 -0.533 0.000 0.843 42 P CB 0.035 31.068 31.700 -1.112 0.000 0.787 43 I N -0.533 119.765 120.570 -0.454 0.000 2.202 43 I HA -0.207 3.997 4.170 0.057 0.000 0.242 43 I C 2.226 178.201 176.117 -0.237 0.000 1.091 43 I CA 1.645 62.777 61.300 -0.279 0.000 1.368 43 I CB -1.373 36.566 38.000 -0.102 0.000 1.058 43 I HN 0.050 nan 8.210 nan 0.000 0.410 44 Q N -0.782 118.912 119.800 -0.177 0.000 2.152 44 Q HA -0.264 4.111 4.340 0.057 0.000 0.206 44 Q C 2.539 178.436 176.000 -0.173 0.000 0.985 44 Q CA 2.103 57.822 55.803 -0.139 0.000 0.863 44 Q CB -0.113 28.567 28.738 -0.096 0.000 0.904 44 Q HN 0.511 nan 8.270 nan 0.000 0.422 45 c N -0.465 118.014 118.600 -0.203 0.000 2.466 45 c HA -0.078 4.527 4.570 0.057 0.000 0.278 45 c C 2.436 176.368 174.090 -0.263 0.000 1.288 45 c CA 0.287 56.490 56.329 -0.210 0.000 1.722 45 c CB -0.676 41.709 42.510 -0.208 0.000 2.017 45 c HN 0.499 nan 8.230 nan 0.000 0.488 46 I N 0.837 121.211 120.570 -0.327 0.000 2.226 46 I HA -0.276 3.928 4.170 0.057 0.000 0.245 46 I C 2.669 178.456 176.117 -0.551 0.000 1.100 46 I CA 1.571 62.617 61.300 -0.423 0.000 1.374 46 I CB -0.469 37.248 38.000 -0.473 0.000 1.057 46 I HN 0.477 nan 8.210 nan 0.000 0.413 47 Q N 0.589 120.079 119.800 -0.516 0.000 2.050 47 Q HA -0.199 4.175 4.340 0.057 0.000 0.202 47 Q C 2.507 178.385 176.000 -0.203 0.000 0.980 47 Q CA 1.656 57.230 55.803 -0.382 0.000 0.840 47 Q CB -0.479 28.151 28.738 -0.180 0.000 0.898 47 Q HN 0.579 nan 8.270 nan 0.000 0.424 48 A N 1.639 124.355 122.820 -0.174 0.000 1.869 48 A HA -0.246 4.108 4.320 0.057 0.000 0.218 48 A C 2.169 179.683 177.584 -0.117 0.000 1.203 48 A CA 1.784 53.749 52.037 -0.120 0.000 0.638 48 A CB -0.967 17.963 19.000 -0.117 0.000 0.831 48 A HN 0.309 nan 8.150 nan 0.000 0.450 49 I N -0.168 120.309 120.570 -0.156 0.000 2.151 49 I HA -0.357 3.848 4.170 0.057 0.000 0.243 49 I C 2.982 179.041 176.117 -0.097 0.000 1.080 49 I CA 1.337 62.554 61.300 -0.139 0.000 1.339 49 I CB -0.495 37.400 38.000 -0.175 0.000 1.039 49 I HN 0.408 nan 8.210 nan 0.000 0.409 50 A N 1.089 123.842 122.820 -0.112 0.000 1.859 50 A HA -0.259 4.095 4.320 0.057 0.000 0.218 50 A C 1.725 179.307 177.584 -0.004 0.000 1.209 50 A CA 2.167 54.186 52.037 -0.031 0.000 0.639 50 A CB -1.005 17.995 19.000 -0.000 0.000 0.835 50 A HN 0.648 nan 8.150 nan 0.000 0.450 51 E N -0.052 120.140 120.200 -0.014 0.000 2.545 51 E HA 0.074 4.458 4.350 0.057 0.000 0.271 51 E C -0.162 176.428 176.600 -0.017 0.000 1.508 51 E CA 0.007 56.405 56.400 -0.003 0.000 1.774 51 E CB -0.792 28.910 29.700 0.003 0.000 1.460 51 E HN 0.485 nan 8.360 nan 0.000 0.449 52 N N 1.279 119.965 118.700 -0.023 0.000 2.644 52 N HA -0.224 4.550 4.740 0.057 0.000 0.248 52 N C 0.446 175.938 175.510 -0.030 0.000 1.150 52 N CA 0.527 53.562 53.050 -0.026 0.000 0.727 52 N CB -0.308 38.170 38.487 -0.015 0.000 1.091 52 N HN 0.372 nan 8.380 nan 0.000 0.556 53 R N -0.630 119.847 120.500 -0.038 0.000 2.246 53 R HA 0.229 4.604 4.340 0.057 0.000 0.199 53 R C 0.887 177.161 176.300 -0.044 0.000 0.984 53 R CA 0.877 56.956 56.100 -0.034 0.000 1.015 53 R CB 0.381 30.661 30.300 -0.033 0.000 0.930 53 R HN 0.313 nan 8.270 nan 0.000 0.475 54 A N -0.184 122.597 122.820 -0.067 0.000 2.524 54 A HA 0.518 4.872 4.320 0.057 0.000 0.286 54 A C -0.620 176.903 177.584 -0.102 0.000 1.203 54 A CA -0.631 51.354 52.037 -0.086 0.000 0.736 54 A CB 1.378 20.304 19.000 -0.123 0.000 1.322 54 A HN -0.063 nan 8.150 nan 0.000 0.424 55 D N -1.033 119.289 120.400 -0.130 0.000 2.457 55 D HA 0.464 5.138 4.640 0.057 0.000 0.254 55 D C 0.380 176.540 176.300 -0.232 0.000 1.097 55 D CA 1.376 55.297 54.000 -0.131 0.000 0.870 55 D CB 1.227 41.987 40.800 -0.068 0.000 1.253 55 D HN 0.830 nan 8.370 nan 0.000 0.500 56 A N -0.053 122.512 122.820 -0.425 0.000 2.602 56 A HA 0.728 5.083 4.320 0.057 0.000 0.290 56 A C -1.644 175.293 177.584 -1.078 0.000 1.114 56 A CA -0.625 50.971 52.037 -0.736 0.000 0.683 56 A CB 2.174 20.590 19.000 -0.973 0.000 1.281 56 A HN -0.044 nan 8.150 nan 0.000 0.416 57 V N -0.059 119.268 119.914 -0.978 0.000 2.901 57 V HA 0.461 4.615 4.120 0.057 0.000 0.257 57 V C -0.951 175.045 176.094 -0.163 0.000 1.709 57 V CA -0.171 61.734 62.300 -0.659 0.000 0.926 57 V CB 2.201 33.792 31.823 -0.387 0.000 1.291 57 V HN 1.277 nan 8.190 nan 0.000 0.460 58 T N 7.294 121.932 114.554 0.140 0.000 2.832 58 T HA 0.727 5.111 4.350 0.057 0.000 0.296 58 T C -0.344 174.470 174.700 0.189 0.000 0.968 58 T CA -0.073 62.199 62.100 0.286 0.000 1.107 58 T CB 0.533 69.676 68.868 0.457 0.000 0.916 58 T HN 0.513 nan 8.240 nan 0.000 0.517 59 L N 2.652 123.980 121.223 0.174 0.000 2.350 59 L HA 0.548 4.922 4.340 0.057 0.000 0.260 59 L C 0.221 177.092 176.870 0.003 0.000 1.015 59 L CA -1.380 53.531 54.840 0.118 0.000 0.821 59 L CB 1.779 43.919 42.059 0.134 0.000 1.370 59 L HN 0.653 nan 8.230 nan 0.000 0.416 60 D N 0.533 120.845 120.400 -0.146 0.000 2.383 60 D HA 0.080 4.754 4.640 0.057 0.000 0.248 60 D C 1.050 177.354 176.300 0.007 0.000 1.170 60 D CA 0.048 53.812 54.000 -0.395 0.000 0.977 60 D CB 1.556 42.160 40.800 -0.326 0.000 1.120 60 D HN 0.586 nan 8.370 nan 0.000 0.481 61 G N 0.250 109.118 108.800 0.113 0.000 2.574 61 G HA2 -0.305 3.689 3.960 0.057 0.000 0.220 61 G HA3 -0.305 3.689 3.960 0.057 0.000 0.220 61 G C 1.451 176.330 174.900 -0.036 0.000 1.173 61 G CA 1.529 46.713 45.100 0.140 0.000 0.772 61 G HN 0.673 nan 8.290 nan 0.000 0.585 62 G N 0.423 109.163 108.800 -0.100 0.000 2.553 62 G HA2 -0.229 3.766 3.960 0.057 0.000 0.218 62 G HA3 -0.229 3.766 3.960 0.057 0.000 0.218 62 G C 1.597 176.359 174.900 -0.230 0.000 1.195 62 G CA 1.109 46.047 45.100 -0.270 0.000 0.779 62 G HN 0.340 nan 8.290 nan 0.000 0.577 63 F N 0.780 120.757 119.950 0.045 0.000 2.407 63 F HA 0.235 4.787 4.527 0.042 0.000 0.299 63 F C 2.602 178.441 175.800 0.065 0.000 1.097 63 F CA -0.108 57.923 58.000 0.052 0.000 1.422 63 F CB -0.163 38.847 39.000 0.017 0.000 1.067 63 F HN 0.080 nan 8.300 nan 0.000 0.539 64 I N -1.280 119.417 120.570 0.213 0.000 2.286 64 I HA -0.356 3.849 4.170 0.057 0.000 0.248 64 I C 2.406 178.633 176.117 0.184 0.000 1.115 64 I CA 1.461 62.871 61.300 0.182 0.000 1.392 64 I CB -0.609 37.515 38.000 0.206 0.000 1.065 64 I HN 0.134 nan 8.210 nan 0.000 0.418 65 Y N 2.054 122.374 120.300 0.033 0.000 2.070 65 Y HA -0.351 4.230 4.550 0.051 0.000 0.280 65 Y C 2.569 178.494 175.900 0.042 0.000 1.148 65 Y CA 2.298 60.389 58.100 -0.016 0.000 1.125 65 Y CB -0.306 38.011 38.460 -0.239 0.000 0.975 65 Y HN 0.088 nan 8.280 nan 0.000 0.492 66 E N 0.043 120.345 120.200 0.170 0.000 2.038 66 E HA -0.226 4.158 4.350 0.057 0.000 0.195 66 E C 2.287 179.006 176.600 0.199 0.000 1.000 66 E CA 1.678 58.191 56.400 0.187 0.000 0.803 66 E CB -0.559 29.354 29.700 0.354 0.000 0.750 66 E HN 0.549 nan 8.360 nan 0.000 0.448 67 A N -0.007 122.935 122.820 0.203 0.000 1.972 67 A HA -0.086 4.269 4.320 0.057 0.000 0.219 67 A C 2.358 180.046 177.584 0.173 0.000 1.169 67 A CA 1.668 53.814 52.037 0.182 0.000 0.635 67 A CB -1.082 17.963 19.000 0.076 0.000 0.810 67 A HN 0.408 nan 8.150 nan 0.000 0.446 68 G N -0.867 107.979 108.800 0.078 0.000 2.598 68 G HA2 0.220 4.214 3.960 0.057 0.000 0.215 68 G HA3 0.220 4.214 3.960 0.057 0.000 0.215 68 G C 0.615 175.507 174.900 -0.013 0.000 1.131 68 G CA -0.023 45.098 45.100 0.034 0.000 0.785 68 G HN 0.420 nan 8.290 nan 0.000 0.539 69 L N 1.057 122.251 121.223 -0.049 0.000 2.417 69 L HA 0.499 4.873 4.340 0.057 0.000 0.268 69 L C 1.041 177.817 176.870 -0.156 0.000 1.158 69 L CA -0.906 53.862 54.840 -0.120 0.000 0.819 69 L CB 1.118 43.078 42.059 -0.165 0.000 1.112 69 L HN 0.091 nan 8.230 nan 0.000 0.458 70 A N 4.319 127.039 122.820 -0.166 0.000 2.520 70 A HA 0.248 4.602 4.320 0.057 0.000 0.235 70 A C -1.632 175.699 177.584 -0.422 0.000 1.065 70 A CA -0.692 51.212 52.037 -0.222 0.000 0.764 70 A CB -0.364 18.553 19.000 -0.138 0.000 1.002 70 A HN 0.658 nan 8.150 nan 0.000 0.502 71 P HA 0.174 nan 4.420 nan 0.000 0.243 71 P C -0.453 176.694 177.300 -0.254 0.000 1.672 71 P CA 0.329 63.221 63.100 -0.346 0.000 1.000 71 P CB -0.069 31.483 31.700 -0.247 0.000 1.562 72 Y N -0.010 120.276 120.300 -0.023 0.000 2.314 72 Y HA 0.210 4.771 4.550 0.018 0.000 0.294 72 Y C 1.486 177.369 175.900 -0.028 0.000 1.139 72 Y CA -0.240 57.844 58.100 -0.026 0.000 1.162 72 Y CB -0.434 38.011 38.460 -0.025 0.000 1.121 72 Y HN -0.187 nan 8.280 nan 0.000 0.529 73 K N 0.617 121.080 120.400 0.105 0.000 3.117 73 K HA -0.161 4.194 4.320 0.057 0.000 0.269 73 K C -0.626 176.004 176.600 0.050 0.000 1.098 73 K CA 0.327 56.642 56.287 0.046 0.000 0.785 73 K CB -2.051 30.459 32.500 0.018 0.000 1.242 73 K HN 0.340 nan 8.250 nan 0.000 0.491 74 L N 0.405 121.670 121.223 0.070 0.000 2.468 74 L HA 0.425 4.799 4.340 0.057 0.000 0.254 74 L C 1.011 177.887 176.870 0.010 0.000 1.171 74 L CA -0.494 54.361 54.840 0.026 0.000 0.809 74 L CB 0.730 42.793 42.059 0.006 0.000 1.155 74 L HN 0.256 nan 8.230 nan 0.000 0.473 75 R N 0.811 121.303 120.500 -0.014 0.000 2.668 75 R HA 0.534 4.908 4.340 0.057 0.000 0.272 75 R C -3.021 173.243 176.300 -0.059 0.000 1.019 75 R CA -1.769 54.316 56.100 -0.024 0.000 0.894 75 R CB 1.833 32.121 30.300 -0.020 0.000 1.228 75 R HN 0.190 nan 8.270 nan 0.000 0.460 76 P HA -0.017 nan 4.420 nan 0.000 0.271 76 P C 0.324 177.545 177.300 -0.131 0.000 1.216 76 P CA -0.358 62.620 63.100 -0.203 0.000 0.771 76 P CB 1.594 32.963 31.700 -0.551 0.000 0.864 77 V N 0.141 120.014 119.914 -0.069 0.000 3.480 77 V HA 0.658 4.812 4.120 0.057 0.000 0.263 77 V C 0.222 176.328 176.094 0.021 0.000 1.442 77 V CA 0.568 62.852 62.300 -0.026 0.000 1.053 77 V CB 0.039 31.872 31.823 0.017 0.000 0.846 77 V HN 0.578 nan 8.190 nan 0.000 0.440 78 A N 0.484 123.366 122.820 0.103 0.000 2.459 78 A HA 0.940 5.295 4.320 0.057 0.000 0.296 78 A C -0.452 177.302 177.584 0.284 0.000 1.039 78 A CA 0.062 52.261 52.037 0.271 0.000 0.698 78 A CB 1.515 20.788 19.000 0.456 0.000 1.261 78 A HN 1.502 nan 8.150 nan 0.000 0.405 79 A N 2.213 125.229 122.820 0.327 0.000 2.304 79 A HA 0.675 5.029 4.320 0.057 0.000 0.323 79 A C 0.066 177.853 177.584 0.337 0.000 1.195 79 A CA -0.482 51.752 52.037 0.329 0.000 0.826 79 A CB 0.297 19.495 19.000 0.332 0.000 1.184 79 A HN 0.844 nan 8.150 nan 0.000 0.496 80 E N 0.305 120.682 120.200 0.294 0.000 2.438 80 E HA 0.260 4.645 4.350 0.057 0.000 0.261 80 E C -0.859 175.503 176.600 -0.397 0.000 1.103 80 E CA 0.377 56.772 56.400 -0.008 0.000 0.959 80 E CB 0.748 30.450 29.700 0.003 0.000 0.958 80 E HN 0.342 nan 8.360 nan 0.000 0.447 81 V N 3.252 122.788 119.914 -0.630 0.000 2.525 81 V HA 0.244 4.399 4.120 0.057 0.000 0.299 81 V C -1.234 174.475 176.094 -0.641 0.000 1.034 81 V CA -0.594 61.356 62.300 -0.584 0.000 0.863 81 V CB 0.570 32.215 31.823 -0.296 0.000 0.999 81 V HN 0.493 nan 8.190 nan 0.000 0.423 82 Y N 2.569 122.788 120.300 -0.136 0.000 2.618 82 Y HA 0.937 5.521 4.550 0.056 0.000 0.326 82 Y C 1.096 176.914 175.900 -0.137 0.000 1.168 82 Y CA 0.072 58.077 58.100 -0.158 0.000 1.269 82 Y CB 1.019 39.407 38.460 -0.120 0.000 1.388 82 Y HN 0.913 nan 8.280 nan 0.000 0.528 83 G N -0.036 108.794 108.800 0.049 0.000 2.475 83 G HA2 0.066 4.061 3.960 0.057 0.000 0.223 83 G HA3 0.066 4.061 3.960 0.057 0.000 0.223 83 G C -0.412 174.457 174.900 -0.053 0.000 1.201 83 G CA -0.386 44.703 45.100 -0.019 0.000 0.962 83 G HN 1.229 nan 8.290 nan 0.000 0.586 84 T N -1.934 112.586 114.554 -0.056 0.000 2.916 84 T HA 0.658 5.042 4.350 0.057 0.000 0.292 84 T C 1.397 176.060 174.700 -0.062 0.000 1.064 84 T CA 0.755 62.819 62.100 -0.060 0.000 1.011 84 T CB 2.076 70.915 68.868 -0.047 0.000 1.152 84 T HN 1.277 nan 8.240 nan 0.000 0.510 85 E N 1.658 121.822 120.200 -0.060 0.000 2.130 85 E HA -0.286 4.098 4.350 0.057 0.000 0.196 85 E C 1.929 178.506 176.600 -0.038 0.000 0.998 85 E CA 1.214 57.584 56.400 -0.051 0.000 0.806 85 E CB -0.332 29.342 29.700 -0.043 0.000 0.738 85 E HN 0.775 nan 8.360 nan 0.000 0.459 86 R N 0.628 121.107 120.500 -0.034 0.000 2.062 86 R HA -0.056 4.319 4.340 0.057 0.000 0.231 86 R C 1.303 177.585 176.300 -0.029 0.000 1.136 86 R CA 1.453 57.536 56.100 -0.028 0.000 0.948 86 R CB 0.100 30.384 30.300 -0.026 0.000 0.845 86 R HN 0.134 nan 8.270 nan 0.000 0.430 87 Q N 1.139 120.918 119.800 -0.035 0.000 2.788 87 Q HA 0.317 4.691 4.340 0.057 0.000 0.261 87 Q C -2.476 173.498 176.000 -0.043 0.000 1.029 87 Q CA -2.339 53.442 55.803 -0.036 0.000 0.848 87 Q CB 1.839 30.556 28.738 -0.035 0.000 1.185 87 Q HN 0.216 nan 8.270 nan 0.000 0.482 88 P HA 0.219 nan 4.420 nan 0.000 0.281 88 P C -1.187 176.076 177.300 -0.063 0.000 1.249 88 P CA -0.292 62.772 63.100 -0.060 0.000 0.810 88 P CB 0.940 32.602 31.700 -0.064 0.000 1.008 89 R N -1.053 119.407 120.500 -0.066 0.000 2.548 89 R HA 0.541 4.915 4.340 0.057 0.000 0.280 89 R C 0.079 176.331 176.300 -0.080 0.000 1.061 89 R CA -0.721 55.325 56.100 -0.090 0.000 0.915 89 R CB 0.320 30.578 30.300 -0.069 0.000 1.210 89 R HN 0.363 nan 8.270 nan 0.000 0.442 90 T N -1.439 113.036 114.554 -0.131 0.000 3.145 90 T HA 0.222 4.606 4.350 0.057 0.000 0.255 90 T C 0.309 175.064 174.700 0.091 0.000 1.039 90 T CA 0.232 62.311 62.100 -0.036 0.000 0.928 90 T CB -0.620 68.275 68.868 0.044 0.000 1.029 90 T HN 0.869 nan 8.240 nan 0.000 0.554 91 H N -1.387 117.715 119.070 0.052 0.000 2.868 91 H HA 0.427 5.017 4.556 0.057 0.000 0.278 91 H C -1.884 173.443 175.328 -0.002 0.000 1.454 91 H CA -1.272 54.764 56.048 -0.019 0.000 1.145 91 H CB 0.219 29.852 29.762 -0.215 0.000 1.808 91 H HN 0.270 nan 8.280 nan 0.000 0.500 92 Y N -1.061 119.230 120.300 -0.015 0.000 2.705 92 Y HA 0.687 5.271 4.550 0.057 0.000 0.332 92 Y C -2.251 173.441 175.900 -0.348 0.000 1.221 92 Y CA -1.352 56.661 58.100 -0.145 0.000 1.059 92 Y CB 1.087 39.488 38.460 -0.098 0.000 1.298 92 Y HN 0.538 nan 8.280 nan 0.000 0.459 93 Y N 1.099 121.410 120.300 0.019 0.000 2.377 93 Y HA 0.749 5.333 4.550 0.058 0.000 0.339 93 Y C 0.050 175.984 175.900 0.056 0.000 1.011 93 Y CA -0.977 57.040 58.100 -0.139 0.000 1.093 93 Y CB 2.173 40.520 38.460 -0.190 0.000 1.201 93 Y HN 0.892 nan 8.280 nan 0.000 0.455 94 A N 3.412 126.317 122.820 0.142 0.000 2.302 94 A HA 0.640 4.994 4.320 0.057 0.000 0.295 94 A C -0.481 177.249 177.584 0.243 0.000 1.235 94 A CA -0.476 51.678 52.037 0.196 0.000 0.876 94 A CB -0.416 18.641 19.000 0.095 0.000 1.133 94 A HN 0.690 nan 8.150 nan 0.000 0.533 95 V N -0.208 119.834 119.914 0.213 0.000 2.769 95 V HA 0.909 5.064 4.120 0.057 0.000 0.312 95 V C 0.085 176.271 176.094 0.153 0.000 1.061 95 V CA -0.556 61.851 62.300 0.179 0.000 0.931 95 V CB 1.599 33.488 31.823 0.110 0.000 1.010 95 V HN 1.397 nan 8.190 nan 0.000 0.433 96 A N 3.688 126.590 122.820 0.137 0.000 2.412 96 A HA 0.768 5.123 4.320 0.057 0.000 0.334 96 A C -0.237 177.305 177.584 -0.070 0.000 1.419 96 A CA -0.514 51.552 52.037 0.048 0.000 0.930 96 A CB 0.182 19.300 19.000 0.197 0.000 1.149 96 A HN 1.219 nan 8.150 nan 0.000 0.515 97 V N 2.298 122.113 119.914 -0.165 0.000 2.743 97 V HA 0.688 4.842 4.120 0.057 0.000 0.301 97 V C 0.482 176.531 176.094 -0.075 0.000 1.057 97 V CA -0.349 61.877 62.300 -0.124 0.000 1.006 97 V CB 1.062 32.753 31.823 -0.220 0.000 1.024 97 V HN 1.011 nan 8.190 nan 0.000 0.473 98 V N -0.244 119.686 119.914 0.028 0.000 3.206 98 V HA 0.628 4.783 4.120 0.057 0.000 0.305 98 V C -0.843 175.355 176.094 0.173 0.000 1.257 98 V CA -1.269 61.080 62.300 0.082 0.000 1.057 98 V CB 2.163 33.987 31.823 0.001 0.000 1.075 98 V HN 0.737 nan 8.190 nan 0.000 0.443 99 K N 1.871 122.353 120.400 0.137 0.000 2.258 99 K HA 0.340 4.695 4.320 0.057 0.000 0.284 99 K C -0.231 176.328 176.600 -0.070 0.000 1.051 99 K CA -0.498 55.802 56.287 0.021 0.000 0.923 99 K CB 1.618 34.113 32.500 -0.009 0.000 1.046 99 K HN 0.814 nan 8.250 nan 0.000 0.474 100 K N 0.698 121.021 120.400 -0.128 0.000 2.414 100 K HA 0.013 4.368 4.320 0.057 0.000 0.272 100 K C 0.691 177.226 176.600 -0.108 0.000 0.993 100 K CA 1.131 57.347 56.287 -0.119 0.000 0.964 100 K CB 0.318 32.750 32.500 -0.114 0.000 0.925 100 K HN 0.809 nan 8.250 nan 0.000 0.487 101 G N 1.925 110.667 108.800 -0.096 0.000 2.284 101 G HA2 -0.164 3.830 3.960 0.057 0.000 0.201 101 G HA3 -0.164 3.830 3.960 0.057 0.000 0.201 101 G C 0.291 175.158 174.900 -0.055 0.000 0.998 101 G CA -0.162 44.897 45.100 -0.068 0.000 0.651 101 G HN 0.962 nan 8.290 nan 0.000 0.489 102 G N -0.166 108.581 108.800 -0.089 0.000 2.535 102 G HA2 0.628 4.622 3.960 0.057 0.000 0.303 102 G HA3 0.628 4.622 3.960 0.057 0.000 0.303 102 G C 0.992 175.790 174.900 -0.170 0.000 1.237 102 G CA 0.895 45.951 45.100 -0.074 0.000 0.986 102 G HN 1.297 nan 8.290 nan 0.000 0.494 103 S N -1.479 114.158 115.700 -0.105 0.000 2.604 103 S HA 0.225 4.729 4.470 0.057 0.000 0.235 103 S C 0.608 175.139 174.600 -0.115 0.000 1.043 103 S CA -0.444 57.691 58.200 -0.108 0.000 0.997 103 S CB -0.362 62.828 63.200 -0.017 0.000 0.956 103 S HN 0.715 nan 8.310 nan 0.000 0.535 104 F N 2.938 122.880 119.950 -0.013 0.000 2.595 104 F HA 0.623 5.184 4.527 0.057 0.000 0.359 104 F C 0.414 176.209 175.800 -0.007 0.000 1.147 104 F CA -0.565 57.426 58.000 -0.015 0.000 1.341 104 F CB 0.303 39.291 39.000 -0.021 0.000 1.104 104 F HN -0.015 nan 8.300 nan 0.000 0.603 105 Q N 2.170 122.055 119.800 0.142 0.000 2.712 105 Q HA 0.319 4.694 4.340 0.057 0.000 0.267 105 Q C 0.876 176.964 176.000 0.148 0.000 1.062 105 Q CA -0.942 54.906 55.803 0.075 0.000 0.888 105 Q CB 1.122 29.885 28.738 0.041 0.000 1.374 105 Q HN 0.830 nan 8.270 nan 0.000 0.498 106 L N 1.619 122.911 121.223 0.115 0.000 2.187 106 L HA -0.178 4.196 4.340 0.057 0.000 0.213 106 L C 1.412 178.285 176.870 0.006 0.000 1.100 106 L CA 2.066 56.986 54.840 0.133 0.000 0.765 106 L CB -0.608 41.545 42.059 0.156 0.000 0.904 106 L HN 0.766 nan 8.230 nan 0.000 0.437 107 N N -1.257 117.424 118.700 -0.032 0.000 2.383 107 N HA -0.044 4.730 4.740 0.057 0.000 0.192 107 N C -0.013 175.330 175.510 -0.279 0.000 1.141 107 N CA 0.326 53.230 53.050 -0.243 0.000 0.851 107 N CB 0.048 38.559 38.487 0.040 0.000 0.976 107 N HN 0.510 nan 8.380 nan 0.000 0.465 108 E N 0.785 120.914 120.200 -0.118 0.000 3.575 108 E HA 0.142 4.526 4.350 0.057 0.000 0.201 108 E C 0.170 176.715 176.600 -0.092 0.000 0.999 108 E CA -0.193 56.155 56.400 -0.088 0.000 1.315 108 E CB 0.162 29.871 29.700 0.015 0.000 1.146 108 E HN 0.342 nan 8.360 nan 0.000 0.453 109 L N 0.358 121.511 121.223 -0.117 0.000 2.592 109 L HA 0.131 4.505 4.340 0.057 0.000 0.227 109 L C 1.163 177.793 176.870 -0.399 0.000 1.127 109 L CA 0.095 54.882 54.840 -0.088 0.000 0.884 109 L CB -0.078 42.114 42.059 0.221 0.000 1.065 109 L HN 0.280 nan 8.230 nan 0.000 0.457 110 Q N 1.007 120.432 119.800 -0.624 0.000 2.297 110 Q HA 0.237 4.611 4.340 0.057 0.000 0.267 110 Q C 1.124 176.774 176.000 -0.582 0.000 1.006 110 Q CA 0.931 56.091 55.803 -1.072 0.000 0.896 110 Q CB 0.747 29.030 28.738 -0.760 0.000 1.186 110 Q HN 0.383 nan 8.270 nan 0.000 0.392 111 G N 3.228 111.709 108.800 -0.532 0.000 2.241 111 G HA2 -0.268 3.727 3.960 0.057 0.000 0.244 111 G HA3 -0.268 3.727 3.960 0.057 0.000 0.244 111 G C 0.105 174.924 174.900 -0.135 0.000 0.998 111 G CA 0.252 45.206 45.100 -0.245 0.000 0.621 111 G HN 0.552 nan 8.290 nan 0.000 0.519 112 L N -0.066 121.076 121.223 -0.135 0.000 2.482 112 L HA 0.582 4.956 4.340 0.057 0.000 0.242 112 L C 0.712 177.639 176.870 0.095 0.000 1.210 112 L CA -0.507 54.280 54.840 -0.088 0.000 0.819 112 L CB 0.334 42.246 42.059 -0.246 0.000 1.203 112 L HN 0.067 nan 8.230 nan 0.000 0.495 113 K N 0.191 120.581 120.400 -0.016 0.000 2.206 113 K HA 0.452 4.806 4.320 0.057 0.000 0.264 113 K C -0.720 175.773 176.600 -0.177 0.000 0.967 113 K CA -0.461 55.801 56.287 -0.041 0.000 0.844 113 K CB 1.746 34.222 32.500 -0.039 0.000 1.099 113 K HN 0.640 nan 8.250 nan 0.000 0.441 114 S N 0.376 115.861 115.700 -0.358 0.000 2.607 114 S HA 0.598 5.102 4.470 0.057 0.000 0.303 114 S C -0.586 173.813 174.600 -0.335 0.000 1.086 114 S CA -0.871 57.025 58.200 -0.507 0.000 0.995 114 S CB 1.128 63.732 63.200 -0.993 0.000 1.084 114 S HN 0.609 nan 8.310 nan 0.000 0.507 115 c N 3.017 121.373 118.600 -0.408 0.000 2.316 115 c HA 0.584 5.188 4.570 0.057 0.000 0.324 115 c C -0.357 173.601 174.090 -0.220 0.000 1.226 115 c CA -0.608 55.584 56.329 -0.228 0.000 1.450 115 c CB -0.783 41.588 42.510 -0.232 0.000 2.123 115 c HN 0.877 nan 8.230 nan 0.000 0.454 116 H N 1.635 120.766 119.070 0.101 0.000 2.457 116 H HA 0.227 4.818 4.556 0.058 0.000 0.335 116 H C 1.111 176.468 175.328 0.048 0.000 1.115 116 H CA -0.040 56.112 56.048 0.173 0.000 1.219 116 H CB 1.864 31.812 29.762 0.310 0.000 1.471 116 H HN 0.710 nan 8.280 nan 0.000 0.491 117 T N 0.887 115.472 114.554 0.050 0.000 2.635 117 T HA -0.028 4.356 4.350 0.057 0.000 0.267 117 T C 1.087 175.697 174.700 -0.150 0.000 1.040 117 T CA 0.936 62.918 62.100 -0.196 0.000 1.156 117 T CB -0.024 68.557 68.868 -0.477 0.000 0.863 117 T HN 0.745 nan 8.240 nan 0.000 0.430 118 G N 0.309 109.120 108.800 0.017 0.000 2.547 118 G HA2 0.477 4.471 3.960 0.057 0.000 0.291 118 G HA3 0.477 4.471 3.960 0.057 0.000 0.291 118 G C -1.785 173.152 174.900 0.062 0.000 1.471 118 G CA -0.817 44.381 45.100 0.163 0.000 0.798 118 G HN 0.483 nan 8.290 nan 0.000 0.504 119 L N 0.923 122.077 121.223 -0.115 0.000 2.455 119 L HA 0.551 4.926 4.340 0.057 0.000 0.272 119 L C 1.598 178.121 176.870 -0.578 0.000 1.174 119 L CA 0.695 55.058 54.840 -0.795 0.000 0.869 119 L CB -0.124 41.470 42.059 -0.775 0.000 1.130 119 L HN 0.862 nan 8.230 nan 0.000 0.474 120 R N 1.081 121.052 120.500 -0.882 0.000 4.000 120 R HA -0.215 4.159 4.340 0.057 0.000 0.362 120 R C 0.008 176.341 176.300 0.056 0.000 1.183 120 R CA 1.365 57.345 56.100 -0.199 0.000 1.011 120 R CB -1.605 28.580 30.300 -0.191 0.000 1.501 120 R HN 0.980 nan 8.270 nan 0.000 0.553 121 D N -0.180 120.282 120.400 0.103 0.000 2.339 121 D HA 0.048 4.722 4.640 0.057 0.000 0.245 121 D C 0.649 177.071 176.300 0.203 0.000 1.115 121 D CA 0.572 54.667 54.000 0.158 0.000 0.917 121 D CB 1.117 41.980 40.800 0.105 0.000 1.192 121 D HN -0.057 nan 8.370 nan 0.000 0.428 122 T N 2.802 117.467 114.554 0.186 0.000 2.614 122 T HA -0.095 4.289 4.350 0.057 0.000 0.263 122 T C 1.810 176.587 174.700 0.128 0.000 1.055 122 T CA 1.988 64.192 62.100 0.173 0.000 1.162 122 T CB -0.462 68.514 68.868 0.181 0.000 0.863 122 T HN 0.647 nan 8.240 nan 0.000 0.414 123 A N 1.039 123.959 122.820 0.166 0.000 1.877 123 A HA 0.116 4.471 4.320 0.057 0.000 0.216 123 A C 2.443 180.108 177.584 0.134 0.000 1.186 123 A CA 1.846 53.988 52.037 0.176 0.000 0.620 123 A CB -1.131 18.055 19.000 0.309 0.000 0.822 123 A HN 0.538 nan 8.150 nan 0.000 0.443 124 G N -3.579 105.289 108.800 0.114 0.000 2.985 124 G HA2 0.150 4.144 3.960 0.057 0.000 0.209 124 G HA3 0.150 4.144 3.960 0.057 0.000 0.209 124 G C 0.951 176.085 174.900 0.390 0.000 1.165 124 G CA 0.646 45.875 45.100 0.215 0.000 0.776 124 G HN 0.634 nan 8.290 nan 0.000 0.541 125 W N -0.490 120.822 121.300 0.020 0.000 5.240 125 W HA 0.030 4.722 4.660 0.053 0.000 0.175 125 W C 1.106 177.573 176.519 -0.087 0.000 1.922 125 W CA 0.102 57.421 57.345 -0.044 0.000 2.107 125 W CB -0.345 29.081 29.460 -0.056 0.000 0.882 125 W HN 0.028 nan 8.180 nan 0.000 1.029 126 N N 1.470 120.252 118.700 0.137 0.000 2.094 126 N HA -0.165 4.610 4.740 0.057 0.000 0.191 126 N C 1.502 176.968 175.510 -0.074 0.000 1.023 126 N CA 2.246 55.297 53.050 0.002 0.000 0.857 126 N CB -0.784 37.788 38.487 0.142 0.000 1.013 126 N HN 0.037 nan 8.380 nan 0.000 0.426 127 V N 2.374 122.267 119.914 -0.035 0.000 2.283 127 V HA -0.092 4.062 4.120 0.057 0.000 0.243 127 V C -0.640 175.375 176.094 -0.132 0.000 1.039 127 V CA 1.541 63.811 62.300 -0.050 0.000 1.016 127 V CB -1.415 30.371 31.823 -0.061 0.000 0.650 127 V HN 0.242 nan 8.190 nan 0.000 0.449 128 P HA -0.131 nan 4.420 nan 0.000 0.214 128 P C 1.769 178.817 177.300 -0.421 0.000 1.162 128 P CA 1.603 64.448 63.100 -0.426 0.000 0.879 128 P CB -0.112 31.002 31.700 -0.976 0.000 0.786 129 I N -0.097 120.148 120.570 -0.541 0.000 2.394 129 I HA -0.081 4.123 4.170 0.057 0.000 0.251 129 I C 2.609 178.465 176.117 -0.435 0.000 1.136 129 I CA 1.521 62.458 61.300 -0.605 0.000 1.425 129 I CB -2.328 35.044 38.000 -1.046 0.000 1.079 129 I HN 0.022 nan 8.210 nan 0.000 0.425 130 G N 0.342 108.943 108.800 -0.332 0.000 2.421 130 G HA2 -0.163 3.831 3.960 0.057 0.000 0.217 130 G HA3 -0.163 3.831 3.960 0.057 0.000 0.217 130 G C 1.637 176.443 174.900 -0.158 0.000 1.143 130 G CA 1.061 46.027 45.100 -0.223 0.000 0.784 130 G HN 0.353 nan 8.290 nan 0.000 0.541 131 T N 1.436 115.914 114.554 -0.126 0.000 2.857 131 T HA 0.020 4.404 4.350 0.057 0.000 0.266 131 T C 2.287 176.967 174.700 -0.033 0.000 1.048 131 T CA 0.592 62.662 62.100 -0.050 0.000 1.139 131 T CB -0.122 68.749 68.868 0.006 0.000 0.874 131 T HN 0.159 nan 8.240 nan 0.000 0.455 132 L N 0.913 122.099 121.223 -0.062 0.000 2.395 132 L HA 0.140 4.515 4.340 0.057 0.000 0.218 132 L C 2.611 179.379 176.870 -0.171 0.000 1.130 132 L CA 0.264 55.128 54.840 0.040 0.000 0.826 132 L CB -0.476 41.520 42.059 -0.105 0.000 0.941 132 L HN 0.154 nan 8.230 nan 0.000 0.451 133 R N 1.751 122.098 120.500 -0.254 0.000 2.159 133 R HA -0.215 4.160 4.340 0.057 0.000 0.252 133 R C -0.673 175.463 176.300 -0.273 0.000 1.144 133 R CA 2.195 58.143 56.100 -0.254 0.000 0.961 133 R CB -1.807 28.389 30.300 -0.173 0.000 0.877 133 R HN 0.152 nan 8.270 nan 0.000 0.444 134 P HA -0.162 nan 4.420 nan 0.000 0.217 134 P C 0.520 177.511 177.300 -0.515 0.000 1.148 134 P CA 1.615 64.415 63.100 -0.501 0.000 0.834 134 P CB -0.164 31.072 31.700 -0.772 0.000 0.783 135 F N -2.223 117.632 119.950 -0.159 0.000 2.789 135 F HA 0.135 4.697 4.527 0.058 0.000 0.300 135 F C 1.068 176.751 175.800 -0.196 0.000 1.132 135 F CA -0.235 57.693 58.000 -0.119 0.000 1.404 135 F CB -0.735 38.237 39.000 -0.046 0.000 1.114 135 F HN -0.235 nan 8.300 nan 0.000 0.584 136 L N 1.398 122.512 121.223 -0.181 0.000 2.319 136 L HA 0.130 4.504 4.340 0.057 0.000 0.280 136 L C 0.714 177.606 176.870 0.036 0.000 1.099 136 L CA -0.119 54.627 54.840 -0.157 0.000 0.828 136 L CB 0.462 42.367 42.059 -0.256 0.000 1.150 136 L HN 0.154 nan 8.230 nan 0.000 0.442 137 N N 3.456 122.215 118.700 0.098 0.000 2.895 137 N HA 0.009 4.783 4.740 0.057 0.000 0.277 137 N C -1.362 174.270 175.510 0.203 0.000 1.185 137 N CA -0.462 52.663 53.050 0.126 0.000 1.106 137 N CB 0.291 38.847 38.487 0.115 0.000 1.422 137 N HN 0.509 nan 8.380 nan 0.000 0.521 138 W N 4.637 125.915 121.300 -0.037 0.000 2.424 138 W HA 0.248 4.940 4.660 0.053 0.000 0.318 138 W C -0.037 176.465 176.519 -0.029 0.000 1.016 138 W CA -0.695 56.630 57.345 -0.033 0.000 1.268 138 W CB 0.527 29.949 29.460 -0.062 0.000 1.297 138 W HN 0.227 nan 8.180 nan 0.000 0.428 139 T N 2.236 116.671 114.554 -0.197 0.000 2.766 139 T HA 0.590 4.974 4.350 0.057 0.000 0.295 139 T C 0.922 175.140 174.700 -0.803 0.000 1.024 139 T CA 0.069 61.959 62.100 -0.350 0.000 1.018 139 T CB 0.811 69.571 68.868 -0.180 0.000 1.002 139 T HN 0.609 nan 8.240 nan 0.000 0.532 140 G N 0.953 109.364 108.800 -0.647 0.000 2.583 140 G HA2 0.459 4.453 3.960 0.057 0.000 0.275 140 G HA3 0.459 4.453 3.960 0.057 0.000 0.275 140 G C -2.332 172.243 174.900 -0.541 0.000 1.342 140 G CA -1.275 43.340 45.100 -0.808 0.000 1.030 140 G HN 0.694 nan 8.290 nan 0.000 0.520 141 P HA 0.092 nan 4.420 nan 0.000 0.272 141 P C -1.546 175.729 177.300 -0.041 0.000 1.243 141 P CA -0.426 62.653 63.100 -0.035 0.000 0.803 141 P CB 0.183 31.896 31.700 0.020 0.000 0.974 142 P HA 0.010 nan 4.420 nan 0.000 0.249 142 P C 0.082 177.464 177.300 0.137 0.000 1.229 142 P CA 0.439 63.584 63.100 0.074 0.000 0.788 142 P CB 0.058 31.792 31.700 0.057 0.000 1.072 143 E N 3.152 123.443 120.200 0.152 0.000 2.351 143 E HA 0.101 4.485 4.350 0.057 0.000 0.266 143 E C -1.909 174.939 176.600 0.414 0.000 1.031 143 E CA -1.959 54.590 56.400 0.248 0.000 0.911 143 E CB 0.429 30.268 29.700 0.231 0.000 0.986 143 E HN 0.140 nan 8.360 nan 0.000 0.446 144 P HA -0.042 nan 4.420 nan 0.000 0.271 144 P C 0.674 178.033 177.300 0.099 0.000 1.218 144 P CA -0.215 63.036 63.100 0.252 0.000 0.780 144 P CB 0.829 32.678 31.700 0.248 0.000 0.901 145 I N 2.707 123.178 120.570 -0.166 0.000 2.264 145 I HA -0.274 3.930 4.170 0.057 0.000 0.248 145 I C 1.867 177.725 176.117 -0.431 0.000 1.111 145 I CA 1.774 62.661 61.300 -0.689 0.000 1.382 145 I CB -0.767 36.799 38.000 -0.723 0.000 1.060 145 I HN 0.312 nan 8.210 nan 0.000 0.418 146 E N 0.887 120.892 120.200 -0.326 0.000 2.070 146 E HA -0.257 4.128 4.350 0.057 0.000 0.197 146 E C 2.298 178.688 176.600 -0.350 0.000 1.004 146 E CA 1.804 57.932 56.400 -0.454 0.000 0.805 146 E CB -0.729 28.210 29.700 -1.268 0.000 0.744 146 E HN 0.617 nan 8.360 nan 0.000 0.451 147 A N 1.266 123.968 122.820 -0.198 0.000 1.881 147 A HA -0.298 4.057 4.320 0.057 0.000 0.219 147 A C 2.442 180.089 177.584 0.106 0.000 1.215 147 A CA 2.724 54.885 52.037 0.205 0.000 0.648 147 A CB -1.321 17.878 19.000 0.331 0.000 0.832 147 A HN 0.336 nan 8.150 nan 0.000 0.455 148 A N -1.049 121.769 122.820 -0.003 0.000 1.883 148 A HA -0.035 4.320 4.320 0.057 0.000 0.217 148 A C 2.282 179.849 177.584 -0.029 0.000 1.186 148 A CA 2.064 54.095 52.037 -0.010 0.000 0.624 148 A CB -1.083 17.827 19.000 -0.150 0.000 0.822 148 A HN 0.518 nan 8.150 nan 0.000 0.444 149 V N -0.154 119.692 119.914 -0.114 0.000 2.295 149 V HA -0.244 3.910 4.120 0.057 0.000 0.246 149 V C 3.029 179.230 176.094 0.179 0.000 1.049 149 V CA 1.884 64.168 62.300 -0.026 0.000 1.024 149 V CB -1.256 30.514 31.823 -0.089 0.000 0.648 149 V HN 0.624 nan 8.190 nan 0.000 0.447 150 A N 0.948 123.866 122.820 0.164 0.000 2.076 150 A HA -0.226 4.128 4.320 0.057 0.000 0.220 150 A C 2.196 179.908 177.584 0.212 0.000 1.160 150 A CA 1.949 54.123 52.037 0.229 0.000 0.653 150 A CB -0.482 18.674 19.000 0.260 0.000 0.801 150 A HN 0.746 nan 8.150 nan 0.000 0.455 151 R N -2.639 117.969 120.500 0.180 0.000 2.468 151 R HA 0.325 4.700 4.340 0.057 0.000 0.280 151 R C 1.154 177.538 176.300 0.140 0.000 0.963 151 R CA 0.060 56.249 56.100 0.147 0.000 1.083 151 R CB -0.286 30.093 30.300 0.132 0.000 1.200 151 R HN 0.313 nan 8.270 nan 0.000 0.541 152 F N 0.900 120.823 119.950 -0.045 0.000 2.222 152 F HA 0.378 4.941 4.527 0.059 0.000 0.285 152 F C -0.006 175.656 175.800 -0.229 0.000 1.068 152 F CA -0.285 57.595 58.000 -0.199 0.000 1.265 152 F CB 0.274 39.047 39.000 -0.378 0.000 1.087 152 F HN -0.179 nan 8.300 nan 0.000 0.511 153 F N 0.990 120.997 119.950 0.095 0.000 2.384 153 F HA 0.218 4.778 4.527 0.056 0.000 0.338 153 F C 1.839 177.649 175.800 0.017 0.000 1.103 153 F CA -0.023 57.978 58.000 0.002 0.000 1.157 153 F CB 0.860 39.945 39.000 0.142 0.000 1.167 153 F HN 0.001 nan 8.300 nan 0.000 0.529 154 S N 1.377 117.176 115.700 0.164 0.000 2.447 154 S HA 0.374 4.878 4.470 0.057 0.000 0.233 154 S C 0.468 175.145 174.600 0.128 0.000 1.006 154 S CA 0.489 58.749 58.200 0.101 0.000 0.957 154 S CB -0.290 62.934 63.200 0.041 0.000 0.773 154 S HN 0.969 nan 8.310 nan 0.000 0.507 155 A N -0.417 122.503 122.820 0.167 0.000 2.581 155 A HA 0.641 4.995 4.320 0.057 0.000 0.294 155 A C -0.652 177.006 177.584 0.123 0.000 1.035 155 A CA -0.397 51.723 52.037 0.139 0.000 0.684 155 A CB 0.470 19.525 19.000 0.092 0.000 1.282 155 A HN 0.716 nan 8.150 nan 0.000 0.417 156 S N -0.966 114.810 115.700 0.127 0.000 2.672 156 S HA 0.711 5.215 4.470 0.057 0.000 0.271 156 S C -1.152 173.535 174.600 0.146 0.000 1.171 156 S CA -0.435 57.831 58.200 0.109 0.000 0.817 156 S CB 1.259 64.547 63.200 0.147 0.000 1.150 156 S HN 1.999 nan 8.310 nan 0.000 0.478 157 c N 2.233 120.936 118.600 0.172 0.000 2.344 157 c HA 0.764 5.368 4.570 0.057 0.000 0.326 157 c C -0.934 173.293 174.090 0.229 0.000 1.201 157 c CA -0.144 56.299 56.329 0.189 0.000 1.410 157 c CB -0.873 41.761 42.510 0.207 0.000 2.070 157 c HN 0.641 nan 8.230 nan 0.000 0.445 158 V N 7.802 127.819 119.914 0.172 0.000 2.315 158 V HA 0.304 4.459 4.120 0.057 0.000 0.265 158 V C -2.272 173.881 176.094 0.098 0.000 1.019 158 V CA -1.455 60.909 62.300 0.106 0.000 0.824 158 V CB 0.752 32.547 31.823 -0.047 0.000 1.072 158 V HN 0.705 nan 8.190 nan 0.000 0.448 159 P HA 0.152 nan 4.420 nan 0.000 0.258 159 P C 1.210 178.759 177.300 0.414 0.000 1.172 159 P CA 1.970 65.234 63.100 0.272 0.000 0.762 159 P CB 0.524 32.446 31.700 0.369 0.000 0.764 160 G N 2.454 111.422 108.800 0.280 0.000 2.279 160 G HA2 -0.200 3.794 3.960 0.057 0.000 0.223 160 G HA3 -0.200 3.794 3.960 0.057 0.000 0.223 160 G C 0.473 175.365 174.900 -0.013 0.000 1.015 160 G CA -0.056 45.126 45.100 0.138 0.000 0.621 160 G HN 0.829 nan 8.290 nan 0.000 0.506 161 A N 0.433 123.240 122.820 -0.023 0.000 2.531 161 A HA 0.450 4.804 4.320 0.057 0.000 0.236 161 A C 0.285 177.915 177.584 0.078 0.000 1.062 161 A CA 1.039 53.055 52.037 -0.035 0.000 0.760 161 A CB 0.038 19.013 19.000 -0.041 0.000 0.995 161 A HN 0.678 nan 8.150 nan 0.000 0.501 162 D N 1.250 121.754 120.400 0.173 0.000 2.348 162 D HA 0.117 4.792 4.640 0.057 0.000 0.259 162 D C 1.289 177.669 176.300 0.134 0.000 1.296 162 D CA 0.239 54.329 54.000 0.150 0.000 0.931 162 D CB 0.371 41.268 40.800 0.161 0.000 1.067 162 D HN 0.590 nan 8.370 nan 0.000 0.503 163 K N 2.620 123.068 120.400 0.080 0.000 2.074 163 K HA -0.186 4.169 4.320 0.057 0.000 0.209 163 K C 1.884 178.500 176.600 0.028 0.000 1.048 163 K CA 1.674 58.000 56.287 0.065 0.000 0.926 163 K CB -0.154 32.372 32.500 0.043 0.000 0.713 163 K HN 0.562 nan 8.250 nan 0.000 0.444 164 G N 0.412 109.208 108.800 -0.007 0.000 2.433 164 G HA2 -0.260 3.734 3.960 0.057 0.000 0.216 164 G HA3 -0.260 3.734 3.960 0.057 0.000 0.216 164 G C 1.481 176.310 174.900 -0.119 0.000 1.186 164 G CA 0.454 45.526 45.100 -0.047 0.000 0.779 164 G HN 0.266 nan 8.290 nan 0.000 0.543 165 Q N -0.366 119.298 119.800 -0.228 0.000 2.033 165 Q HA 0.077 4.452 4.340 0.057 0.000 0.196 165 Q C 0.363 175.985 176.000 -0.630 0.000 0.970 165 Q CA 0.671 56.141 55.803 -0.555 0.000 0.828 165 Q CB -0.007 28.161 28.738 -0.951 0.000 0.895 165 Q HN 0.487 nan 8.270 nan 0.000 0.440 166 F N 0.842 120.813 119.950 0.035 0.000 2.334 166 F HA 0.291 4.851 4.527 0.056 0.000 0.343 166 F C -1.648 174.183 175.800 0.052 0.000 1.136 166 F CA -2.312 55.719 58.000 0.051 0.000 1.237 166 F CB 0.923 39.955 39.000 0.054 0.000 1.525 166 F HN 0.044 nan 8.300 nan 0.000 0.528 167 P HA -0.102 nan 4.420 nan 0.000 0.217 167 P C 1.326 178.705 177.300 0.131 0.000 1.151 167 P CA 1.246 64.411 63.100 0.109 0.000 0.828 167 P CB 0.317 32.056 31.700 0.065 0.000 0.788 168 N N -0.517 118.277 118.700 0.156 0.000 2.272 168 N HA -0.077 4.698 4.740 0.057 0.000 0.185 168 N C 1.326 176.940 175.510 0.173 0.000 1.014 168 N CA 0.685 53.829 53.050 0.157 0.000 0.870 168 N CB -0.549 38.043 38.487 0.174 0.000 0.975 168 N HN 0.055 nan 8.380 nan 0.000 0.433 169 L N -1.004 120.336 121.223 0.195 0.000 2.599 169 L HA 0.102 4.476 4.340 0.057 0.000 0.230 169 L C 0.696 177.656 176.870 0.150 0.000 1.141 169 L CA -0.010 54.938 54.840 0.180 0.000 0.877 169 L CB 0.225 42.383 42.059 0.164 0.000 1.009 169 L HN 0.334 nan 8.230 nan 0.000 0.447 170 c N -1.835 116.847 118.600 0.137 0.000 3.559 170 c HA 0.153 4.757 4.570 0.057 0.000 0.314 170 c C 2.542 176.695 174.090 0.105 0.000 1.419 170 c CA -0.566 55.832 56.329 0.116 0.000 1.775 170 c CB -0.028 42.541 42.510 0.098 0.000 2.430 170 c HN 0.450 nan 8.230 nan 0.000 0.686 171 R N 1.553 122.116 120.500 0.106 0.000 2.113 171 R HA -0.090 4.285 4.340 0.057 0.000 0.231 171 R C 1.868 178.226 176.300 0.097 0.000 1.129 171 R CA 1.742 57.896 56.100 0.090 0.000 0.915 171 R CB -0.406 29.946 30.300 0.087 0.000 0.837 171 R HN 0.430 nan 8.270 nan 0.000 0.430 172 L N 0.606 121.896 121.223 0.112 0.000 2.447 172 L HA -0.131 4.244 4.340 0.057 0.000 0.225 172 L C 1.036 178.036 176.870 0.218 0.000 1.148 172 L CA -0.029 54.894 54.840 0.138 0.000 0.808 172 L CB -0.708 41.414 42.059 0.105 0.000 0.928 172 L HN 0.352 nan 8.230 nan 0.000 0.448 173 c N 0.339 119.050 118.600 0.184 0.000 2.775 173 c HA 0.182 4.787 4.570 0.057 0.000 0.391 173 c C 1.565 175.685 174.090 0.051 0.000 1.295 173 c CA 0.274 56.714 56.329 0.185 0.000 2.119 173 c CB 0.548 43.129 42.510 0.118 0.000 2.705 173 c HN 0.560 nan 8.230 nan 0.000 0.710 174 A N 0.794 123.512 122.820 -0.170 0.000 2.609 174 A HA 0.522 4.877 4.320 0.057 0.000 0.286 174 A C 0.691 178.124 177.584 -0.253 0.000 1.138 174 A CA 0.404 52.229 52.037 -0.354 0.000 0.960 174 A CB -0.360 18.009 19.000 -1.051 0.000 1.208 174 A HN 1.054 nan 8.150 nan 0.000 0.541 175 G N -0.637 108.076 108.800 -0.145 0.000 2.537 175 G HA2 0.449 4.443 3.960 0.057 0.000 0.273 175 G HA3 0.449 4.443 3.960 0.057 0.000 0.273 175 G C -0.264 174.591 174.900 -0.076 0.000 1.189 175 G CA -0.032 45.003 45.100 -0.108 0.000 0.881 175 G HN 0.078 nan 8.290 nan 0.000 0.535 176 T N 0.570 115.086 114.554 -0.064 0.000 2.771 176 T HA 0.507 4.891 4.350 0.057 0.000 0.291 176 T C 1.242 175.922 174.700 -0.034 0.000 0.954 176 T CA 1.067 63.140 62.100 -0.045 0.000 1.045 176 T CB 0.733 69.576 68.868 -0.042 0.000 0.917 176 T HN 1.539 nan 8.240 nan 0.000 0.484 177 G N 4.115 112.900 108.800 -0.025 0.000 2.620 177 G HA2 -0.303 3.691 3.960 0.057 0.000 0.315 177 G HA3 -0.303 3.691 3.960 0.057 0.000 0.315 177 G C 0.872 175.762 174.900 -0.016 0.000 1.179 177 G CA 0.482 45.571 45.100 -0.018 0.000 0.971 177 G HN 0.699 nan 8.290 nan 0.000 0.544 178 E N 1.421 121.610 120.200 -0.018 0.000 2.442 178 E HA 0.038 4.422 4.350 0.057 0.000 0.195 178 E C 1.719 178.306 176.600 -0.021 0.000 1.030 178 E CA 0.430 56.821 56.400 -0.016 0.000 0.869 178 E CB -0.031 29.660 29.700 -0.015 0.000 0.857 178 E HN 0.386 nan 8.360 nan 0.000 0.505 179 N N 1.662 120.344 118.700 -0.031 0.000 2.398 179 N HA -0.038 4.736 4.740 0.057 0.000 0.188 179 N C 0.314 175.798 175.510 -0.042 0.000 1.122 179 N CA 0.309 53.333 53.050 -0.044 0.000 0.866 179 N CB 0.031 38.485 38.487 -0.054 0.000 0.970 179 N HN 0.032 nan 8.380 nan 0.000 0.462 180 K N 0.224 120.607 120.400 -0.028 0.000 2.402 180 K HA 0.064 4.418 4.320 0.057 0.000 0.285 180 K C 0.623 177.229 176.600 0.009 0.000 1.054 180 K CA 0.092 56.370 56.287 -0.016 0.000 1.001 180 K CB -0.122 32.374 32.500 -0.007 0.000 0.946 180 K HN 0.175 nan 8.250 nan 0.000 0.473 181 c N 2.781 121.396 118.600 0.025 0.000 4.741 181 c HA -0.207 4.397 4.570 0.057 0.000 0.252 181 c C 0.806 174.930 174.090 0.057 0.000 1.314 181 c CA 0.305 56.671 56.329 0.062 0.000 1.567 181 c CB -2.315 40.237 42.510 0.070 0.000 1.662 181 c HN 1.051 nan 8.230 nan 0.000 0.684 182 A N -0.111 122.713 122.820 0.006 0.000 2.536 182 A HA 0.384 4.738 4.320 0.057 0.000 0.234 182 A C -0.120 177.432 177.584 -0.054 0.000 1.076 182 A CA 0.914 52.935 52.037 -0.027 0.000 0.769 182 A CB -0.098 18.850 19.000 -0.086 0.000 1.020 182 A HN 1.346 nan 8.150 nan 0.000 0.508 183 F N 2.283 122.092 119.950 -0.235 0.000 2.640 183 F HA 0.441 5.004 4.527 0.060 0.000 0.331 183 F C 0.751 175.992 175.800 -0.932 0.000 1.200 183 F CA 0.842 58.633 58.000 -0.349 0.000 1.278 183 F CB -0.268 38.670 39.000 -0.102 0.000 1.571 183 F HN 0.790 nan 8.300 nan 0.000 0.576 184 S N -1.244 113.499 115.700 -1.596 0.000 2.671 184 S HA 0.202 4.706 4.470 0.057 0.000 0.270 184 S C 0.504 174.539 174.600 -0.942 0.000 1.166 184 S CA -0.248 57.082 58.200 -1.449 0.000 0.868 184 S CB 0.739 63.631 63.200 -0.513 0.000 1.190 184 S HN -0.036 nan 8.310 nan 0.000 0.494 185 S N 0.935 116.421 115.700 -0.356 0.000 2.474 185 S HA -0.078 4.427 4.470 0.057 0.000 0.235 185 S C 1.619 176.160 174.600 -0.097 0.000 0.997 185 S CA 1.044 59.196 58.200 -0.079 0.000 0.949 185 S CB -0.456 62.738 63.200 -0.011 0.000 0.766 185 S HN 0.577 nan 8.310 nan 0.000 0.517 186 Q N 1.158 120.865 119.800 -0.155 0.000 2.170 186 Q HA 0.011 4.385 4.340 0.057 0.000 0.203 186 Q C 0.934 176.870 176.000 -0.106 0.000 0.976 186 Q CA 0.973 56.708 55.803 -0.113 0.000 0.858 186 Q CB -0.420 28.251 28.738 -0.111 0.000 0.907 186 Q HN 0.581 nan 8.270 nan 0.000 0.433 187 E N 1.376 121.498 120.200 -0.130 0.000 2.089 187 E HA 0.122 4.507 4.350 0.057 0.000 0.284 187 E C -2.022 174.577 176.600 -0.001 0.000 1.023 187 E CA -2.375 53.985 56.400 -0.067 0.000 0.819 187 E CB 1.236 30.921 29.700 -0.027 0.000 1.076 187 E HN -0.145 nan 8.360 nan 0.000 0.396 188 P HA -0.159 nan 4.420 nan 0.000 0.217 188 P C -0.087 177.268 177.300 0.092 0.000 1.148 188 P CA 1.177 64.225 63.100 -0.087 0.000 0.828 188 P CB 0.044 31.553 31.700 -0.318 0.000 0.783 189 Y N -2.077 118.260 120.300 0.063 0.000 2.718 189 Y HA 0.286 4.870 4.550 0.057 0.000 0.322 189 Y C 0.717 176.665 175.900 0.081 0.000 1.122 189 Y CA -1.946 56.186 58.100 0.055 0.000 1.348 189 Y CB -1.510 36.973 38.460 0.040 0.000 1.174 189 Y HN -0.098 nan 8.280 nan 0.000 0.523 190 F N -0.036 119.950 119.950 0.061 0.000 2.370 190 F HA 0.486 5.046 4.527 0.056 0.000 0.324 190 F C 1.236 176.985 175.800 -0.085 0.000 1.116 190 F CA 0.032 57.992 58.000 -0.065 0.000 1.123 190 F CB 0.823 39.743 39.000 -0.133 0.000 1.238 190 F HN 0.082 nan 8.300 nan 0.000 0.536 191 S N 2.680 117.604 115.700 -1.294 0.000 3.160 191 S HA -0.343 4.161 4.470 0.057 0.000 0.634 191 S C 0.877 175.193 174.600 -0.473 0.000 2.861 191 S CA 0.964 58.558 58.200 -1.010 0.000 3.097 191 S CB -1.268 61.463 63.200 -0.781 0.000 0.331 191 S HN 0.769 nan 8.310 nan 0.000 1.767 192 Y N 0.806 120.932 120.300 -0.291 0.000 2.089 192 Y HA -0.098 4.486 4.550 0.057 0.000 0.282 192 Y C 3.080 178.920 175.900 -0.101 0.000 1.139 192 Y CA 1.958 59.947 58.100 -0.186 0.000 1.123 192 Y CB -0.907 37.434 38.460 -0.198 0.000 0.980 192 Y HN 0.505 nan 8.280 nan 0.000 0.493 193 S N -0.357 115.407 115.700 0.106 0.000 2.402 193 S HA -0.129 4.375 4.470 0.057 0.000 0.229 193 S C 2.329 176.988 174.600 0.098 0.000 1.021 193 S CA 0.980 59.252 58.200 0.120 0.000 0.974 193 S CB -0.928 62.326 63.200 0.090 0.000 0.800 193 S HN 0.661 nan 8.310 nan 0.000 0.484 194 G N 1.486 110.323 108.800 0.062 0.000 2.422 194 G HA2 -0.092 3.902 3.960 0.057 0.000 0.218 194 G HA3 -0.092 3.902 3.960 0.057 0.000 0.218 194 G C 1.545 176.480 174.900 0.059 0.000 1.146 194 G CA 0.916 46.090 45.100 0.123 0.000 0.769 194 G HN 0.566 nan 8.290 nan 0.000 0.547 195 A N 0.475 123.287 122.820 -0.014 0.000 1.877 195 A HA 0.035 4.390 4.320 0.057 0.000 0.216 195 A C 2.191 179.748 177.584 -0.045 0.000 1.186 195 A CA 1.612 53.611 52.037 -0.063 0.000 0.620 195 A CB -0.590 18.355 19.000 -0.093 0.000 0.822 195 A HN 0.308 nan 8.150 nan 0.000 0.443 196 F N 0.767 120.607 119.950 -0.183 0.000 2.075 196 F HA -0.100 4.461 4.527 0.058 0.000 0.297 196 F C 2.170 177.833 175.800 -0.228 0.000 1.113 196 F CA 1.865 59.735 58.000 -0.217 0.000 1.218 196 F CB -0.636 38.246 39.000 -0.197 0.000 0.984 196 F HN 0.243 nan 8.300 nan 0.000 0.472 197 K N -0.286 120.038 120.400 -0.127 0.000 2.152 197 K HA -0.254 4.100 4.320 0.057 0.000 0.206 197 K C 2.492 178.866 176.600 -0.378 0.000 1.048 197 K CA 1.481 57.634 56.287 -0.224 0.000 0.933 197 K CB -0.771 31.719 32.500 -0.016 0.000 0.721 197 K HN 0.455 nan 8.250 nan 0.000 0.447 198 c N 0.941 119.179 118.600 -0.605 0.000 2.401 198 c HA -0.154 4.450 4.570 0.057 0.000 0.276 198 c C 2.562 176.386 174.090 -0.444 0.000 1.233 198 c CA 1.093 56.849 56.329 -0.955 0.000 1.753 198 c CB -0.932 41.143 42.510 -0.724 0.000 2.029 198 c HN 0.631 nan 8.230 nan 0.000 0.478 199 L N 1.119 122.193 121.223 -0.247 0.000 2.095 199 L HA 0.089 4.463 4.340 0.057 0.000 0.204 199 L C 2.733 179.565 176.870 -0.063 0.000 1.080 199 L CA 1.724 56.501 54.840 -0.106 0.000 0.759 199 L CB -1.026 41.038 42.059 0.007 0.000 0.914 199 L HN 0.252 nan 8.230 nan 0.000 0.439 200 R N -0.193 120.209 120.500 -0.163 0.000 2.105 200 R HA -0.133 4.241 4.340 0.057 0.000 0.239 200 R C 1.181 177.437 176.300 -0.073 0.000 1.135 200 R CA 1.485 57.499 56.100 -0.144 0.000 0.967 200 R CB -0.408 29.666 30.300 -0.376 0.000 0.861 200 R HN 0.445 nan 8.270 nan 0.000 0.442 201 D N -1.063 119.279 120.400 -0.098 0.000 2.340 201 D HA 0.067 4.741 4.640 0.057 0.000 0.220 201 D C 1.030 177.317 176.300 -0.021 0.000 1.039 201 D CA 0.761 54.742 54.000 -0.032 0.000 0.866 201 D CB 0.465 41.284 40.800 0.032 0.000 0.913 201 D HN 0.426 nan 8.370 nan 0.000 0.523 202 G N 0.593 109.370 108.800 -0.038 0.000 2.148 202 G HA2 -0.358 3.637 3.960 0.057 0.000 0.254 202 G HA3 -0.358 3.637 3.960 0.057 0.000 0.254 202 G C 1.302 176.186 174.900 -0.027 0.000 0.981 202 G CA 0.665 45.753 45.100 -0.020 0.000 0.670 202 G HN 0.484 nan 8.290 nan 0.000 0.528 203 A N -0.438 122.348 122.820 -0.057 0.000 1.873 203 A HA 0.509 4.863 4.320 0.057 0.000 0.215 203 A C 1.784 179.337 177.584 -0.052 0.000 1.186 203 A CA 2.323 54.340 52.037 -0.033 0.000 0.616 203 A CB -0.243 18.735 19.000 -0.037 0.000 0.823 203 A HN 1.936 nan 8.150 nan 0.000 0.442 204 G N -2.320 106.421 108.800 -0.099 0.000 2.600 204 G HA2 0.466 4.460 3.960 0.057 0.000 0.303 204 G HA3 0.466 4.460 3.960 0.057 0.000 0.303 204 G C -0.561 174.287 174.900 -0.087 0.000 1.253 204 G CA -0.005 45.033 45.100 -0.104 0.000 0.974 204 G HN 0.023 nan 8.290 nan 0.000 0.483 205 D N -1.242 119.101 120.400 -0.096 0.000 2.327 205 D HA 0.051 4.725 4.640 0.057 0.000 0.205 205 D C 0.631 176.925 176.300 -0.011 0.000 0.989 205 D CA 0.773 54.749 54.000 -0.041 0.000 0.873 205 D CB 1.322 42.034 40.800 -0.147 0.000 0.955 205 D HN 0.201 nan 8.370 nan 0.000 0.515 206 V N -0.218 119.595 119.914 -0.168 0.000 2.932 206 V HA 0.692 4.846 4.120 0.057 0.000 0.307 206 V C -1.859 173.899 176.094 -0.560 0.000 1.147 206 V CA -0.821 61.295 62.300 -0.308 0.000 0.951 206 V CB 2.002 33.603 31.823 -0.369 0.000 1.031 206 V HN 0.034 nan 8.190 nan 0.000 0.426 207 A N 5.776 128.285 122.820 -0.518 0.000 2.331 207 A HA 0.873 5.228 4.320 0.057 0.000 0.320 207 A C -1.185 176.058 177.584 -0.567 0.000 1.138 207 A CA -0.402 51.338 52.037 -0.495 0.000 0.790 207 A CB 0.875 19.737 19.000 -0.230 0.000 1.206 207 A HN 0.811 nan 8.150 nan 0.000 0.470 208 F N 3.706 123.539 119.950 -0.196 0.000 2.335 208 F HA 0.503 5.066 4.527 0.059 0.000 0.365 208 F C 0.627 176.370 175.800 -0.094 0.000 1.122 208 F CA -0.338 57.591 58.000 -0.119 0.000 1.151 208 F CB 0.354 39.284 39.000 -0.116 0.000 1.282 208 F HN 0.583 nan 8.300 nan 0.000 0.513 209 I N 0.322 120.927 120.570 0.059 0.000 3.567 209 I HA 0.733 4.937 4.170 0.057 0.000 0.302 209 I C -0.842 175.352 176.117 0.129 0.000 1.158 209 I CA -1.759 59.567 61.300 0.043 0.000 1.027 209 I CB 2.273 40.226 38.000 -0.077 0.000 1.363 209 I HN 0.352 nan 8.210 nan 0.000 0.480 210 R N 0.526 121.129 120.500 0.173 0.000 2.643 210 R HA 0.323 4.698 4.340 0.057 0.000 0.272 210 R C 0.809 177.061 176.300 -0.079 0.000 0.995 210 R CA -0.431 55.724 56.100 0.092 0.000 1.032 210 R CB 1.177 31.445 30.300 -0.053 0.000 1.126 210 R HN 0.753 nan 8.270 nan 0.000 0.505 211 E N 1.589 121.729 120.200 -0.100 0.000 2.273 211 E HA -0.223 4.161 4.350 0.057 0.000 0.198 211 E C 0.681 177.177 176.600 -0.173 0.000 1.002 211 E CA 2.078 58.334 56.400 -0.240 0.000 0.828 211 E CB -0.061 29.186 29.700 -0.755 0.000 0.747 211 E HN 0.743 nan 8.360 nan 0.000 0.491 212 S N -0.426 115.187 115.700 -0.146 0.000 2.478 212 S HA 0.001 4.505 4.470 0.057 0.000 0.222 212 S C 1.957 176.511 174.600 -0.078 0.000 1.008 212 S CA 0.778 58.988 58.200 0.017 0.000 0.928 212 S CB -0.309 62.848 63.200 -0.071 0.000 0.781 212 S HN 0.193 nan 8.310 nan 0.000 0.518 213 T N 3.021 117.442 114.554 -0.222 0.000 2.737 213 T HA -0.096 4.289 4.350 0.057 0.000 0.269 213 T C 1.840 176.379 174.700 -0.269 0.000 1.040 213 T CA 1.556 63.523 62.100 -0.221 0.000 1.142 213 T CB -0.700 68.024 68.868 -0.239 0.000 0.861 213 T HN 0.326 nan 8.240 nan 0.000 0.456 214 V N 1.186 120.761 119.914 -0.565 0.000 2.219 214 V HA -0.211 3.944 4.120 0.057 0.000 0.248 214 V C 2.120 178.044 176.094 -0.283 0.000 1.053 214 V CA 2.025 63.949 62.300 -0.627 0.000 1.009 214 V CB -1.014 30.211 31.823 -0.997 0.000 0.636 214 V HN 0.412 nan 8.190 nan 0.000 0.445 215 F N 0.305 120.261 119.950 0.010 0.000 2.134 215 F HA -0.119 4.442 4.527 0.057 0.000 0.299 215 F C 2.555 178.372 175.800 0.029 0.000 1.097 215 F CA 1.527 59.550 58.000 0.037 0.000 1.264 215 F CB -0.915 38.106 39.000 0.034 0.000 1.001 215 F HN 0.147 nan 8.300 nan 0.000 0.479 216 E N 0.098 120.398 120.200 0.166 0.000 2.118 216 E HA -0.223 4.161 4.350 0.057 0.000 0.195 216 E C 1.341 177.989 176.600 0.080 0.000 0.992 216 E CA 1.699 58.151 56.400 0.087 0.000 0.804 216 E CB -0.190 29.523 29.700 0.022 0.000 0.741 216 E HN 0.411 nan 8.360 nan 0.000 0.458 217 D N -0.749 119.715 120.400 0.107 0.000 2.324 217 D HA 0.083 4.757 4.640 0.057 0.000 0.212 217 D C 0.234 176.583 176.300 0.082 0.000 0.984 217 D CA 0.376 54.443 54.000 0.112 0.000 0.885 217 D CB 0.454 41.394 40.800 0.234 0.000 0.996 217 D HN 0.004 nan 8.370 nan 0.000 0.505 218 L N 1.874 123.165 121.223 0.113 0.000 2.321 218 L HA 0.212 4.587 4.340 0.057 0.000 0.272 218 L C 1.279 178.212 176.870 0.105 0.000 1.050 218 L CA -0.234 54.661 54.840 0.092 0.000 0.893 218 L CB 1.275 43.401 42.059 0.112 0.000 1.272 218 L HN -0.015 nan 8.230 nan 0.000 0.435 219 S N 0.581 116.327 115.700 0.077 0.000 2.359 219 S HA -0.167 4.337 4.470 0.057 0.000 0.224 219 S C 0.751 175.397 174.600 0.076 0.000 1.035 219 S CA 0.626 58.870 58.200 0.072 0.000 1.018 219 S CB -0.156 63.072 63.200 0.046 0.000 0.876 219 S HN 0.595 nan 8.310 nan 0.000 0.448 220 D N 1.942 122.382 120.400 0.068 0.000 2.338 220 D HA 0.152 4.827 4.640 0.057 0.000 0.255 220 D C 0.964 177.315 176.300 0.085 0.000 1.237 220 D CA -0.106 53.933 54.000 0.064 0.000 0.883 220 D CB 0.811 41.640 40.800 0.049 0.000 1.087 220 D HN 0.463 nan 8.370 nan 0.000 0.485 221 E N 3.105 123.355 120.200 0.084 0.000 2.171 221 E HA -0.273 4.111 4.350 0.057 0.000 0.197 221 E C 1.166 177.817 176.600 0.086 0.000 0.997 221 E CA 1.246 57.704 56.400 0.098 0.000 0.810 221 E CB 0.167 29.913 29.700 0.076 0.000 0.738 221 E HN 0.506 nan 8.360 nan 0.000 0.467 222 A N 0.301 123.158 122.820 0.062 0.000 2.132 222 A HA -0.011 4.343 4.320 0.057 0.000 0.213 222 A C 1.860 179.474 177.584 0.051 0.000 1.154 222 A CA 0.406 52.471 52.037 0.047 0.000 0.753 222 A CB -0.082 18.934 19.000 0.028 0.000 0.826 222 A HN 0.276 nan 8.150 nan 0.000 0.469 223 E N 0.543 120.784 120.200 0.069 0.000 2.107 223 E HA -0.162 4.222 4.350 0.057 0.000 0.191 223 E C 1.662 178.353 176.600 0.151 0.000 0.982 223 E CA 1.013 57.462 56.400 0.082 0.000 0.809 223 E CB -0.030 29.719 29.700 0.081 0.000 0.756 223 E HN 0.756 nan 8.360 nan 0.000 0.459 224 R N 0.246 120.857 120.500 0.186 0.000 2.346 224 R HA 0.061 4.436 4.340 0.057 0.000 0.225 224 R C 0.522 176.956 176.300 0.224 0.000 0.987 224 R CA 0.395 56.675 56.100 0.300 0.000 1.106 224 R CB 0.151 30.564 30.300 0.187 0.000 1.090 224 R HN -0.047 nan 8.270 nan 0.000 0.502 225 D N 1.471 121.934 120.400 0.104 0.000 2.340 225 D HA -0.036 4.639 4.640 0.057 0.000 0.220 225 D C 0.714 176.988 176.300 -0.044 0.000 1.039 225 D CA 0.576 54.600 54.000 0.039 0.000 0.866 225 D CB 0.379 41.190 40.800 0.019 0.000 0.913 225 D HN 0.450 nan 8.370 nan 0.000 0.523 226 E N -0.783 119.327 120.200 -0.150 0.000 2.481 226 E HA -0.011 4.373 4.350 0.057 0.000 0.195 226 E C -0.380 175.851 176.600 -0.615 0.000 1.047 226 E CA 0.303 56.439 56.400 -0.441 0.000 0.867 226 E CB 0.376 29.654 29.700 -0.702 0.000 0.858 226 E HN 0.255 nan 8.360 nan 0.000 0.513 227 Y N -0.026 120.277 120.300 0.004 0.000 2.570 227 Y HA 0.396 4.980 4.550 0.058 0.000 0.345 227 Y C 0.036 175.922 175.900 -0.024 0.000 1.014 227 Y CA -1.202 56.899 58.100 0.002 0.000 1.063 227 Y CB 1.654 40.145 38.460 0.051 0.000 1.272 227 Y HN -0.168 nan 8.280 nan 0.000 0.477 228 E N 0.900 121.176 120.200 0.125 0.000 2.458 228 E HA 0.657 5.041 4.350 0.057 0.000 0.278 228 E C -1.867 174.742 176.600 0.015 0.000 1.004 228 E CA -1.108 55.315 56.400 0.039 0.000 0.823 228 E CB 2.209 31.899 29.700 -0.016 0.000 1.396 228 E HN 0.362 nan 8.360 nan 0.000 0.463 229 L N 1.011 122.237 121.223 0.005 0.000 2.331 229 L HA 0.469 4.844 4.340 0.057 0.000 0.275 229 L C -0.499 176.371 176.870 -0.000 0.000 1.022 229 L CA -1.121 53.725 54.840 0.011 0.000 0.812 229 L CB 1.116 43.202 42.059 0.046 0.000 1.257 229 L HN 0.374 nan 8.230 nan 0.000 0.435 230 L N 2.446 123.681 121.223 0.020 0.000 2.259 230 L HA 0.325 4.700 4.340 0.057 0.000 0.288 230 L C -0.445 176.461 176.870 0.060 0.000 1.051 230 L CA -0.450 54.409 54.840 0.032 0.000 0.824 230 L CB 0.921 43.023 42.059 0.071 0.000 1.206 230 L HN 0.692 nan 8.230 nan 0.000 0.429 231 c N 3.677 122.298 118.600 0.035 0.000 2.398 231 c HA 0.290 4.894 4.570 0.057 0.000 0.364 231 c C -0.818 173.299 174.090 0.045 0.000 1.219 231 c CA -1.246 55.101 56.329 0.030 0.000 2.312 231 c CB 0.759 43.269 42.510 -0.000 0.000 2.428 231 c HN 0.591 nan 8.230 nan 0.000 0.564 232 P HA -0.101 nan 4.420 nan 0.000 0.222 232 P C 0.775 178.105 177.300 0.051 0.000 1.147 232 P CA 1.382 64.518 63.100 0.059 0.000 0.790 232 P CB -0.108 31.614 31.700 0.037 0.000 0.780 233 D N -1.399 119.017 120.400 0.027 0.000 2.323 233 D HA -0.061 4.613 4.640 0.057 0.000 0.239 233 D C -0.239 176.079 176.300 0.031 0.000 1.129 233 D CA -0.357 53.659 54.000 0.026 0.000 0.865 233 D CB -1.379 39.426 40.800 0.008 0.000 0.913 233 D HN -0.052 nan 8.370 nan 0.000 0.517 234 N N 0.553 119.279 118.700 0.043 0.000 2.696 234 N HA -0.158 4.617 4.740 0.057 0.000 0.256 234 N C -0.678 174.841 175.510 0.015 0.000 1.031 234 N CA 1.497 54.571 53.050 0.040 0.000 0.730 234 N CB -1.864 36.652 38.487 0.050 0.000 0.894 234 N HN 0.705 nan 8.380 nan 0.000 0.544 235 T N -2.865 111.692 114.554 0.004 0.000 2.894 235 T HA 0.710 5.095 4.350 0.057 0.000 0.309 235 T C -0.052 174.633 174.700 -0.025 0.000 1.208 235 T CA -1.014 61.077 62.100 -0.014 0.000 1.016 235 T CB 2.554 71.415 68.868 -0.013 0.000 1.192 235 T HN 0.222 nan 8.240 nan 0.000 0.491 236 R N 0.554 121.027 120.500 -0.044 0.000 2.758 236 R HA 0.897 5.271 4.340 0.057 0.000 0.265 236 R C -0.782 175.497 176.300 -0.035 0.000 1.016 236 R CA -0.980 55.089 56.100 -0.052 0.000 1.040 236 R CB 1.411 31.654 30.300 -0.095 0.000 1.152 236 R HN 0.637 nan 8.270 nan 0.000 0.503 237 K N 0.160 120.545 120.400 -0.025 0.000 2.579 237 K HA 0.382 4.737 4.320 0.057 0.000 0.284 237 K C -2.838 173.759 176.600 -0.004 0.000 0.990 237 K CA -1.825 54.452 56.287 -0.017 0.000 0.880 237 K CB 2.111 34.602 32.500 -0.014 0.000 1.488 237 K HN 0.251 nan 8.250 nan 0.000 0.425 238 P HA -0.042 nan 4.420 nan 0.000 0.272 238 P C 0.635 177.960 177.300 0.041 0.000 1.230 238 P CA -0.494 62.617 63.100 0.019 0.000 0.788 238 P CB 0.517 32.225 31.700 0.014 0.000 0.949 239 V N -0.869 119.087 119.914 0.070 0.000 3.078 239 V HA -0.152 4.003 4.120 0.057 0.000 0.265 239 V C 1.005 177.246 176.094 0.244 0.000 1.122 239 V CA 1.897 64.257 62.300 0.101 0.000 1.141 239 V CB -1.291 30.509 31.823 -0.039 0.000 0.735 239 V HN 0.506 nan 8.190 nan 0.000 0.498 240 D N -0.280 120.208 120.400 0.147 0.000 2.348 240 D HA -0.044 4.630 4.640 0.057 0.000 0.211 240 D C 1.054 177.136 176.300 -0.364 0.000 0.998 240 D CA 0.075 54.071 54.000 -0.006 0.000 0.873 240 D CB -0.143 40.654 40.800 -0.006 0.000 0.925 240 D HN 0.412 nan 8.370 nan 0.000 0.524 241 K N 1.290 121.575 120.400 -0.192 0.000 2.627 241 K HA 0.098 4.452 4.320 0.057 0.000 0.212 241 K C 1.174 177.677 176.600 -0.161 0.000 1.041 241 K CA -0.341 55.823 56.287 -0.205 0.000 1.205 241 K CB -0.724 31.723 32.500 -0.090 0.000 0.936 241 K HN 0.302 nan 8.250 nan 0.000 0.489 242 F N 0.451 120.381 119.950 -0.034 0.000 2.171 242 F HA -0.024 4.538 4.527 0.058 0.000 0.300 242 F C 1.600 177.288 175.800 -0.187 0.000 1.090 242 F CA 0.607 58.556 58.000 -0.085 0.000 1.293 242 F CB -0.603 38.340 39.000 -0.096 0.000 1.013 242 F HN -0.132 nan 8.300 nan 0.000 0.486 243 K N 0.278 120.583 120.400 -0.158 0.000 2.160 243 K HA -0.165 4.190 4.320 0.057 0.000 0.206 243 K C 0.827 177.480 176.600 0.088 0.000 1.047 243 K CA 1.739 57.968 56.287 -0.097 0.000 0.930 243 K CB -0.421 32.023 32.500 -0.094 0.000 0.720 243 K HN 0.383 nan 8.250 nan 0.000 0.450 244 D N -1.011 119.384 120.400 -0.007 0.000 2.363 244 D HA 0.018 4.693 4.640 0.057 0.000 0.214 244 D C -0.150 176.115 176.300 -0.058 0.000 1.093 244 D CA 0.230 54.216 54.000 -0.024 0.000 0.837 244 D CB 0.335 41.112 40.800 -0.038 0.000 0.948 244 D HN 0.049 nan 8.370 nan 0.000 0.507 245 c N 2.790 121.378 118.600 -0.020 0.000 3.432 245 c HA 0.229 4.833 4.570 0.057 0.000 0.242 245 c C -0.690 173.440 174.090 0.067 0.000 1.152 245 c CA -0.517 55.799 56.329 -0.021 0.000 1.242 245 c CB -0.995 41.523 42.510 0.014 0.000 1.802 245 c HN 0.382 nan 8.230 nan 0.000 0.577 246 H N 1.228 120.367 119.070 0.116 0.000 2.894 246 H HA 0.456 5.047 4.556 0.057 0.000 0.368 246 H C 0.013 175.427 175.328 0.144 0.000 1.181 246 H CA -0.884 55.259 56.048 0.159 0.000 1.146 246 H CB 0.961 30.880 29.762 0.262 0.000 1.839 246 H HN 0.294 nan 8.280 nan 0.000 0.557 247 L N -0.034 121.371 121.223 0.304 0.000 2.270 247 L HA 0.322 4.696 4.340 0.057 0.000 0.210 247 L C 0.794 177.811 176.870 0.245 0.000 1.104 247 L CA 1.061 56.025 54.840 0.206 0.000 0.804 247 L CB -0.016 42.144 42.059 0.169 0.000 0.937 247 L HN 0.791 nan 8.230 nan 0.000 0.450 248 A N -0.627 122.411 122.820 0.363 0.000 2.581 248 A HA 0.430 4.785 4.320 0.057 0.000 0.294 248 A C -1.095 176.463 177.584 -0.042 0.000 1.035 248 A CA -0.668 51.506 52.037 0.228 0.000 0.684 248 A CB 1.089 20.119 19.000 0.050 0.000 1.282 248 A HN -0.042 nan 8.150 nan 0.000 0.417 249 R N 1.706 122.080 120.500 -0.210 0.000 2.230 249 R HA 0.465 4.839 4.340 0.057 0.000 0.337 249 R C -1.125 174.833 176.300 -0.570 0.000 1.063 249 R CA -0.130 55.618 56.100 -0.587 0.000 0.935 249 R CB 0.461 30.425 30.300 -0.560 0.000 1.121 249 R HN 0.543 nan 8.270 nan 0.000 0.486 250 V N 8.187 127.645 119.914 -0.759 0.000 2.389 250 V HA 0.227 4.382 4.120 0.057 0.000 0.264 250 V C -1.608 174.176 176.094 -0.518 0.000 1.049 250 V CA -1.354 60.474 62.300 -0.786 0.000 0.932 250 V CB 1.070 32.107 31.823 -1.309 0.000 1.011 250 V HN 0.634 nan 8.190 nan 0.000 0.475 251 P HA 0.272 nan 4.420 nan 0.000 0.279 251 P C -0.292 177.117 177.300 0.182 0.000 1.282 251 P CA -0.381 62.642 63.100 -0.130 0.000 0.788 251 P CB 0.884 32.276 31.700 -0.513 0.000 1.139 252 S N -1.984 113.915 115.700 0.331 0.000 2.672 252 S HA 0.279 4.783 4.470 0.057 0.000 0.276 252 S C 0.267 175.257 174.600 0.649 0.000 1.207 252 S CA -0.693 57.817 58.200 0.517 0.000 1.002 252 S CB -0.316 63.036 63.200 0.254 0.000 0.998 252 S HN 0.396 nan 8.310 nan 0.000 0.542 253 H N 0.359 119.722 119.070 0.489 0.000 3.038 253 H HA 0.326 4.919 4.556 0.061 0.000 0.338 253 H C 0.408 175.970 175.328 0.390 0.000 1.041 253 H CA 0.328 56.639 56.048 0.437 0.000 1.394 253 H CB 0.347 30.373 29.762 0.441 0.000 1.357 253 H HN 0.833 nan 8.280 nan 0.000 0.600 254 A N 3.189 126.244 122.820 0.391 0.000 2.380 254 A HA 0.395 4.749 4.320 0.057 0.000 0.315 254 A C -0.449 177.270 177.584 0.226 0.000 1.101 254 A CA -0.739 51.428 52.037 0.216 0.000 0.771 254 A CB 1.409 20.297 19.000 -0.186 0.000 1.287 254 A HN 0.485 nan 8.150 nan 0.000 0.436 255 V N 2.906 122.967 119.914 0.245 0.000 2.397 255 V HA 0.278 4.433 4.120 0.057 0.000 0.262 255 V C 0.557 176.674 176.094 0.038 0.000 1.047 255 V CA 0.033 62.460 62.300 0.211 0.000 1.003 255 V CB 0.358 32.371 31.823 0.316 0.000 1.037 255 V HN 0.815 nan 8.190 nan 0.000 0.480 256 V N 3.588 123.483 119.914 -0.033 0.000 2.953 256 V HA 0.990 5.144 4.120 0.057 0.000 0.304 256 V C 0.213 176.244 176.094 -0.106 0.000 1.073 256 V CA -0.117 62.143 62.300 -0.066 0.000 1.064 256 V CB 1.303 33.092 31.823 -0.058 0.000 1.047 256 V HN 1.017 nan 8.190 nan 0.000 0.478 257 A N 3.057 125.831 122.820 -0.076 0.000 2.602 257 A HA 0.740 5.094 4.320 0.057 0.000 0.290 257 A C -0.275 177.280 177.584 -0.048 0.000 1.114 257 A CA -1.271 50.722 52.037 -0.074 0.000 0.683 257 A CB 1.234 20.206 19.000 -0.047 0.000 1.281 257 A HN 0.903 nan 8.150 nan 0.000 0.416 258 R N 0.457 120.933 120.500 -0.041 0.000 2.679 258 R HA 0.257 4.631 4.340 0.057 0.000 0.268 258 R C 0.795 177.087 176.300 -0.013 0.000 1.044 258 R CA 0.355 56.442 56.100 -0.021 0.000 1.105 258 R CB 0.458 30.747 30.300 -0.018 0.000 0.989 258 R HN 0.704 nan 8.270 nan 0.000 0.447 259 S N 0.632 116.329 115.700 -0.005 0.000 2.387 259 S HA -0.036 4.468 4.470 0.057 0.000 0.226 259 S C 0.804 175.400 174.600 -0.006 0.000 1.026 259 S CA 0.542 58.738 58.200 -0.006 0.000 0.972 259 S CB 0.371 63.569 63.200 -0.003 0.000 0.814 259 S HN 0.296 nan 8.310 nan 0.000 0.477 260 V N 2.858 122.770 119.914 -0.003 0.000 2.370 260 V HA 0.308 4.463 4.120 0.057 0.000 0.283 260 V C -0.156 175.936 176.094 -0.003 0.000 1.023 260 V CA -0.734 61.565 62.300 -0.003 0.000 0.857 260 V CB 0.645 32.467 31.823 -0.001 0.000 0.985 260 V HN 0.537 nan 8.190 nan 0.000 0.443 261 N N 3.774 122.473 118.700 -0.002 0.000 2.688 261 N HA -0.187 4.587 4.740 0.057 0.000 0.258 261 N C 1.155 176.662 175.510 -0.005 0.000 1.016 261 N CA 0.463 53.512 53.050 -0.002 0.000 0.747 261 N CB -0.258 38.227 38.487 -0.002 0.000 0.895 261 N HN 0.946 nan 8.380 nan 0.000 0.543 262 G N 0.006 108.804 108.800 -0.004 0.000 2.796 262 G HA2 -0.015 3.979 3.960 0.057 0.000 0.210 262 G HA3 -0.015 3.979 3.960 0.057 0.000 0.210 262 G C 0.442 175.342 174.900 0.001 0.000 1.146 262 G CA 0.291 45.386 45.100 -0.009 0.000 0.779 262 G HN 0.415 nan 8.290 nan 0.000 0.535 263 K N -0.252 120.156 120.400 0.014 0.000 3.161 263 K HA -0.180 4.174 4.320 0.057 0.000 0.270 263 K C 0.929 177.563 176.600 0.056 0.000 1.115 263 K CA 0.575 56.881 56.287 0.031 0.000 0.789 263 K CB -1.287 31.229 32.500 0.027 0.000 1.256 263 K HN 0.324 nan 8.250 nan 0.000 0.492 264 E N 1.138 121.368 120.200 0.051 0.000 2.114 264 E HA -0.227 4.157 4.350 0.057 0.000 0.199 264 E C 1.394 178.079 176.600 0.143 0.000 1.008 264 E CA 2.060 58.504 56.400 0.074 0.000 0.810 264 E CB 0.078 29.797 29.700 0.032 0.000 0.739 264 E HN 0.401 nan 8.360 nan 0.000 0.456 265 D N -0.511 119.963 120.400 0.123 0.000 2.123 265 D HA -0.093 4.581 4.640 0.057 0.000 0.200 265 D C 1.903 178.309 176.300 0.177 0.000 0.976 265 D CA 1.185 55.288 54.000 0.172 0.000 0.831 265 D CB -0.191 40.677 40.800 0.114 0.000 0.974 265 D HN 0.221 nan 8.370 nan 0.000 0.469 266 A N 1.429 124.320 122.820 0.117 0.000 1.877 266 A HA -0.152 4.202 4.320 0.057 0.000 0.216 266 A C 2.373 180.028 177.584 0.118 0.000 1.186 266 A CA 0.972 53.065 52.037 0.093 0.000 0.620 266 A CB -0.819 18.217 19.000 0.060 0.000 0.822 266 A HN 0.138 nan 8.150 nan 0.000 0.443 267 I N -1.778 118.882 120.570 0.151 0.000 2.163 267 I HA -0.298 3.906 4.170 0.057 0.000 0.243 267 I C 2.561 178.811 176.117 0.222 0.000 1.085 267 I CA 1.675 63.098 61.300 0.205 0.000 1.347 267 I CB -0.354 37.762 38.000 0.193 0.000 1.044 267 I HN 0.723 nan 8.210 nan 0.000 0.408 268 W N 2.187 123.524 121.300 0.062 0.000 2.379 268 W HA -0.205 4.488 4.660 0.056 0.000 0.307 268 W C 2.341 178.894 176.519 0.056 0.000 1.200 268 W CA 1.647 59.020 57.345 0.048 0.000 1.297 268 W CB -0.399 29.088 29.460 0.044 0.000 1.140 268 W HN 0.243 nan 8.180 nan 0.000 0.507 269 N N 1.232 119.978 118.700 0.076 0.000 2.223 269 N HA -0.236 4.539 4.740 0.057 0.000 0.185 269 N C 1.970 177.425 175.510 -0.092 0.000 1.016 269 N CA 1.425 54.455 53.050 -0.034 0.000 0.863 269 N CB -0.310 38.216 38.487 0.065 0.000 0.983 269 N HN 0.198 nan 8.380 nan 0.000 0.429 270 L N 0.991 122.191 121.223 -0.038 0.000 2.156 270 L HA 0.025 4.400 4.340 0.057 0.000 0.208 270 L C 1.942 178.797 176.870 -0.026 0.000 1.095 270 L CA 1.158 55.990 54.840 -0.012 0.000 0.770 270 L CB -0.378 41.696 42.059 0.026 0.000 0.914 270 L HN 0.149 nan 8.230 nan 0.000 0.439 271 L N -0.682 120.430 121.223 -0.185 0.000 2.072 271 L HA -0.092 4.283 4.340 0.057 0.000 0.205 271 L C 2.797 179.430 176.870 -0.396 0.000 1.079 271 L CA 1.227 55.840 54.840 -0.378 0.000 0.752 271 L CB -0.521 41.117 42.059 -0.702 0.000 0.906 271 L HN 0.291 nan 8.230 nan 0.000 0.436 272 R N -0.100 120.023 120.500 -0.629 0.000 2.097 272 R HA -0.213 4.161 4.340 0.057 0.000 0.236 272 R C 2.396 178.595 176.300 -0.167 0.000 1.135 272 R CA 1.813 57.627 56.100 -0.477 0.000 0.934 272 R CB -0.104 29.923 30.300 -0.456 0.000 0.846 272 R HN 0.373 nan 8.270 nan 0.000 0.431 273 Q N -0.281 119.458 119.800 -0.102 0.000 2.046 273 Q HA -0.095 4.279 4.340 0.057 0.000 0.200 273 Q C 2.198 178.228 176.000 0.051 0.000 0.975 273 Q CA 1.439 57.231 55.803 -0.019 0.000 0.836 273 Q CB -0.304 28.435 28.738 0.001 0.000 0.896 273 Q HN 0.463 nan 8.270 nan 0.000 0.428 274 A N 1.429 124.329 122.820 0.133 0.000 1.948 274 A HA -0.271 4.083 4.320 0.057 0.000 0.220 274 A C 2.088 179.766 177.584 0.156 0.000 1.177 274 A CA 1.882 54.099 52.037 0.299 0.000 0.636 274 A CB -0.583 18.694 19.000 0.461 0.000 0.815 274 A HN 0.418 nan 8.150 nan 0.000 0.449 275 Q N -0.693 119.159 119.800 0.087 0.000 2.033 275 Q HA -0.160 4.214 4.340 0.057 0.000 0.196 275 Q C 1.674 177.698 176.000 0.040 0.000 0.970 275 Q CA 1.372 57.230 55.803 0.091 0.000 0.828 275 Q CB -0.186 28.645 28.738 0.156 0.000 0.895 275 Q HN 0.670 nan 8.270 nan 0.000 0.440 276 E N 0.572 120.776 120.200 0.006 0.000 2.265 276 E HA -0.168 4.216 4.350 0.057 0.000 0.196 276 E C 1.535 178.092 176.600 -0.072 0.000 0.996 276 E CA 1.008 57.394 56.400 -0.024 0.000 0.832 276 E CB 0.063 29.747 29.700 -0.027 0.000 0.756 276 E HN 0.234 nan 8.360 nan 0.000 0.491 277 K N -0.548 119.785 120.400 -0.111 0.000 2.161 277 K HA 0.127 4.482 4.320 0.057 0.000 0.205 277 K C 0.943 177.284 176.600 -0.431 0.000 1.035 277 K CA 0.426 56.518 56.287 -0.325 0.000 0.970 277 K CB 0.178 32.410 32.500 -0.447 0.000 0.866 277 K HN -0.039 nan 8.250 nan 0.000 0.461 278 F N 0.785 120.766 119.950 0.052 0.000 2.750 278 F HA 0.350 4.911 4.527 0.058 0.000 0.297 278 F C 1.016 176.753 175.800 -0.105 0.000 1.138 278 F CA -0.781 57.224 58.000 0.008 0.000 1.346 278 F CB 0.086 39.155 39.000 0.115 0.000 0.965 278 F HN 0.009 nan 8.300 nan 0.000 0.514 279 G N 0.139 108.969 108.800 0.049 0.000 2.529 279 G HA2 0.001 3.995 3.960 0.057 0.000 0.277 279 G HA3 0.001 3.995 3.960 0.057 0.000 0.277 279 G C -0.211 174.733 174.900 0.074 0.000 1.383 279 G CA -0.718 44.426 45.100 0.073 0.000 1.050 279 G HN 0.168 nan 8.290 nan 0.000 0.526 280 K N 0.723 121.186 120.400 0.104 0.000 2.405 280 K HA 0.007 4.361 4.320 0.057 0.000 0.276 280 K C -0.271 176.337 176.600 0.012 0.000 1.099 280 K CA 0.473 56.787 56.287 0.045 0.000 1.120 280 K CB -0.043 32.449 32.500 -0.013 0.000 0.877 280 K HN 0.478 nan 8.250 nan 0.000 0.472 281 D N 3.311 123.717 120.400 0.009 0.000 2.708 281 D HA -0.195 4.479 4.640 0.057 0.000 0.236 281 D C 0.217 176.520 176.300 0.004 0.000 1.146 281 D CA 0.794 54.796 54.000 0.004 0.000 0.662 281 D CB -0.220 40.577 40.800 -0.004 0.000 1.059 281 D HN 0.588 nan 8.370 nan 0.000 0.428 282 K N -0.604 119.802 120.400 0.010 0.000 2.214 282 K HA 0.106 4.460 4.320 0.057 0.000 0.201 282 K C 1.111 177.718 176.600 0.012 0.000 1.049 282 K CA 0.433 56.717 56.287 -0.005 0.000 0.978 282 K CB 0.568 33.051 32.500 -0.027 0.000 0.842 282 K HN 0.206 nan 8.250 nan 0.000 0.474 283 S N 1.001 116.743 115.700 0.069 0.000 2.540 283 S HA 0.412 4.917 4.470 0.057 0.000 0.275 283 S C -2.495 172.179 174.600 0.123 0.000 1.123 283 S CA -1.306 56.972 58.200 0.131 0.000 0.907 283 S CB 2.050 65.431 63.200 0.302 0.000 1.081 283 S HN -0.126 nan 8.310 nan 0.000 0.476 284 P HA 0.226 nan 4.420 nan 0.000 0.257 284 P C 0.642 178.003 177.300 0.100 0.000 1.241 284 P CA 0.011 63.156 63.100 0.075 0.000 0.816 284 P CB 0.276 32.009 31.700 0.056 0.000 1.150 285 K N -0.313 120.186 120.400 0.165 0.000 2.007 285 K HA 0.059 4.413 4.320 0.057 0.000 0.206 285 K C 0.582 177.309 176.600 0.211 0.000 1.047 285 K CA 0.951 57.350 56.287 0.187 0.000 0.937 285 K CB -0.306 32.343 32.500 0.249 0.000 0.718 285 K HN 0.225 nan 8.250 nan 0.000 0.438 286 F N 1.475 121.447 119.950 0.038 0.000 2.588 286 F HA 0.206 4.767 4.527 0.056 0.000 0.314 286 F C -1.756 174.024 175.800 -0.034 0.000 1.134 286 F CA -0.856 57.067 58.000 -0.128 0.000 0.961 286 F CB 1.564 40.266 39.000 -0.497 0.000 1.239 286 F HN -0.085 nan 8.300 nan 0.000 0.448 287 Q N 6.972 126.204 119.800 -0.946 0.000 2.327 287 Q HA 0.328 4.702 4.340 0.057 0.000 0.270 287 Q C -0.065 175.270 176.000 -1.109 0.000 1.022 287 Q CA -0.879 54.481 55.803 -0.739 0.000 0.773 287 Q CB 2.782 31.323 28.738 -0.329 0.000 1.251 287 Q HN 0.807 nan 8.270 nan 0.000 0.457 288 L N 1.927 122.563 121.223 -0.978 0.000 2.017 288 L HA 0.017 4.391 4.340 0.057 0.000 0.208 288 L C 0.119 176.505 176.870 -0.807 0.000 1.073 288 L CA 1.836 56.054 54.840 -1.036 0.000 0.745 288 L CB 0.054 41.413 42.059 -1.165 0.000 0.894 288 L HN 0.599 nan 8.230 nan 0.000 0.432 289 F N 0.447 120.236 119.950 -0.269 0.000 2.329 289 F HA 0.628 5.188 4.527 0.056 0.000 0.362 289 F C 0.629 176.351 175.800 -0.129 0.000 1.113 289 F CA -0.312 57.597 58.000 -0.152 0.000 1.212 289 F CB 0.331 39.228 39.000 -0.170 0.000 1.509 289 F HN 0.056 nan 8.300 nan 0.000 0.546 290 G N 0.752 109.552 108.800 -0.000 0.000 1.959 290 G HA2 0.313 4.308 3.960 0.057 0.000 0.289 290 G HA3 0.313 4.308 3.960 0.057 0.000 0.289 290 G C -1.262 173.613 174.900 -0.041 0.000 1.705 290 G CA -0.919 44.170 45.100 -0.018 0.000 0.913 290 G HN 0.282 nan 8.290 nan 0.000 0.686 291 S N 3.336 119.034 115.700 -0.004 0.000 2.616 291 S HA 0.785 5.289 4.470 0.057 0.000 0.277 291 S C -1.746 172.855 174.600 0.001 0.000 1.234 291 S CA -0.975 57.224 58.200 -0.001 0.000 1.028 291 S CB 1.840 65.051 63.200 0.019 0.000 0.988 291 S HN 0.706 nan 8.310 nan 0.000 0.522 292 P HA 0.207 nan 4.420 nan 0.000 0.274 292 P C -0.519 176.790 177.300 0.014 0.000 1.256 292 P CA -0.485 62.621 63.100 0.010 0.000 0.795 292 P CB 0.287 31.997 31.700 0.017 0.000 1.038 293 S N -0.322 115.386 115.700 0.014 0.000 2.599 293 S HA 0.224 4.728 4.470 0.057 0.000 0.303 293 S C 1.615 176.226 174.600 0.018 0.000 1.267 293 S CA 1.352 59.562 58.200 0.015 0.000 1.055 293 S CB -0.875 62.333 63.200 0.014 0.000 0.790 293 S HN 0.939 nan 8.310 nan 0.000 0.500 294 G N 2.514 111.326 108.800 0.019 0.000 2.328 294 G HA2 -0.223 3.771 3.960 0.057 0.000 0.256 294 G HA3 -0.223 3.771 3.960 0.057 0.000 0.256 294 G C -0.058 174.857 174.900 0.026 0.000 1.014 294 G CA 0.105 45.218 45.100 0.022 0.000 0.620 294 G HN 0.632 nan 8.290 nan 0.000 0.530 295 Q N 0.319 120.134 119.800 0.025 0.000 2.245 295 Q HA 0.734 5.108 4.340 0.057 0.000 0.256 295 Q C -0.172 175.847 176.000 0.031 0.000 0.942 295 Q CA -0.250 55.570 55.803 0.028 0.000 0.896 295 Q CB 2.275 31.027 28.738 0.024 0.000 1.272 295 Q HN 0.495 nan 8.270 nan 0.000 0.442 296 K N 0.846 121.270 120.400 0.040 0.000 2.508 296 K HA 0.169 4.523 4.320 0.057 0.000 0.260 296 K C -1.245 175.392 176.600 0.062 0.000 0.949 296 K CA -0.564 55.752 56.287 0.048 0.000 0.834 296 K CB 1.289 33.820 32.500 0.052 0.000 1.365 296 K HN 0.446 nan 8.250 nan 0.000 0.437 297 D N 1.898 122.343 120.400 0.074 0.000 2.740 297 D HA -0.212 4.462 4.640 0.057 0.000 0.231 297 D C -0.603 175.753 176.300 0.092 0.000 1.194 297 D CA 0.952 55.016 54.000 0.106 0.000 0.673 297 D CB -0.733 40.141 40.800 0.124 0.000 0.995 297 D HN 0.371 nan 8.370 nan 0.000 0.411 298 L N 0.631 121.885 121.223 0.053 0.000 2.313 298 L HA 0.222 4.596 4.340 0.057 0.000 0.282 298 L C 2.022 178.853 176.870 -0.064 0.000 1.092 298 L CA -0.429 54.414 54.840 0.005 0.000 0.831 298 L CB 0.766 42.820 42.059 -0.009 0.000 1.159 298 L HN 0.318 nan 8.230 nan 0.000 0.442 299 L N 2.159 123.307 121.223 -0.124 0.000 3.159 299 L HA -0.358 4.017 4.340 0.057 0.000 0.370 299 L C -0.416 176.083 176.870 -0.619 0.000 1.458 299 L CA 1.565 56.153 54.840 -0.419 0.000 3.093 299 L CB -0.912 40.748 42.059 -0.665 0.000 1.152 299 L HN 0.408 nan 8.230 nan 0.000 0.779 300 F N -0.824 119.207 119.950 0.136 0.000 2.603 300 F HA 0.479 5.042 4.527 0.060 0.000 0.317 300 F C 0.377 176.321 175.800 0.239 0.000 1.066 300 F CA -0.987 57.170 58.000 0.261 0.000 0.941 300 F CB 1.119 40.305 39.000 0.310 0.000 1.291 300 F HN -0.246 nan 8.300 nan 0.000 0.472 301 K N 1.754 122.429 120.400 0.459 0.000 2.451 301 K HA 0.011 4.365 4.320 0.057 0.000 0.280 301 K C 0.320 177.072 176.600 0.253 0.000 1.020 301 K CA 0.055 56.503 56.287 0.269 0.000 1.008 301 K CB 0.512 33.127 32.500 0.190 0.000 0.917 301 K HN 0.605 nan 8.250 nan 0.000 0.478 302 D N 1.130 121.625 120.400 0.158 0.000 2.218 302 D HA -0.158 4.517 4.640 0.057 0.000 0.204 302 D C 1.633 177.972 176.300 0.065 0.000 0.976 302 D CA 1.424 55.499 54.000 0.125 0.000 0.853 302 D CB 0.076 40.916 40.800 0.067 0.000 0.939 302 D HN 0.551 nan 8.370 nan 0.000 0.481 303 S N 0.465 116.180 115.700 0.025 0.000 2.507 303 S HA 0.086 4.590 4.470 0.057 0.000 0.235 303 S C 1.107 175.703 174.600 -0.006 0.000 0.988 303 S CA 0.146 58.331 58.200 -0.026 0.000 0.944 303 S CB -0.113 63.014 63.200 -0.121 0.000 0.762 303 S HN 0.243 nan 8.310 nan 0.000 0.526 304 A N 1.783 124.577 122.820 -0.045 0.000 2.406 304 A HA 0.611 4.966 4.320 0.057 0.000 0.243 304 A C 0.907 177.948 177.584 -0.903 0.000 1.082 304 A CA -0.018 51.768 52.037 -0.419 0.000 0.786 304 A CB -0.082 18.546 19.000 -0.620 0.000 1.029 304 A HN 1.073 nan 8.150 nan 0.000 0.495 305 I N -1.956 118.031 120.570 -0.972 0.000 4.390 305 I HA 0.601 4.806 4.170 0.057 0.000 0.334 305 I C 0.315 175.968 176.117 -0.772 0.000 1.379 305 I CA 0.304 61.123 61.300 -0.802 0.000 1.197 305 I CB 0.255 38.036 38.000 -0.365 0.000 1.396 305 I HN 0.883 nan 8.210 nan 0.000 0.511 306 G N 0.913 109.098 108.800 -1.025 0.000 2.320 306 G HA2 0.445 4.440 3.960 0.057 0.000 0.296 306 G HA3 0.445 4.440 3.960 0.057 0.000 0.296 306 G C -1.917 172.542 174.900 -0.734 0.000 1.306 306 G CA -0.642 44.074 45.100 -0.640 0.000 0.836 306 G HN 0.066 nan 8.290 nan 0.000 0.517 307 F N -0.260 119.696 119.950 0.009 0.000 2.620 307 F HA 0.845 5.406 4.527 0.057 0.000 0.320 307 F C 0.447 176.445 175.800 0.329 0.000 1.069 307 F CA -0.872 57.209 58.000 0.134 0.000 0.953 307 F CB 2.664 41.765 39.000 0.169 0.000 1.322 307 F HN 0.568 nan 8.300 nan 0.000 0.479 308 S N 1.234 117.292 115.700 0.597 0.000 2.672 308 S HA 0.544 5.048 4.470 0.057 0.000 0.291 308 S C -0.930 173.759 174.600 0.148 0.000 1.145 308 S CA -0.738 57.708 58.200 0.410 0.000 1.013 308 S CB 0.960 64.278 63.200 0.198 0.000 1.017 308 S HN 0.689 nan 8.310 nan 0.000 0.487 309 R N 2.940 123.170 120.500 -0.451 0.000 2.583 309 R HA 0.257 4.632 4.340 0.057 0.000 0.274 309 R C -0.887 175.250 176.300 -0.272 0.000 0.998 309 R CA 0.278 55.892 56.100 -0.811 0.000 1.081 309 R CB 0.135 29.690 30.300 -1.240 0.000 0.940 309 R HN 0.513 nan 8.270 nan 0.000 0.413 310 V N 8.844 128.650 119.914 -0.179 0.000 2.364 310 V HA 0.284 4.439 4.120 0.057 0.000 0.272 310 V C -1.841 174.200 176.094 -0.087 0.000 1.036 310 V CA -1.894 60.368 62.300 -0.064 0.000 0.880 310 V CB 1.252 33.044 31.823 -0.051 0.000 0.991 310 V HN 0.865 nan 8.190 nan 0.000 0.460 311 P HA 0.079 nan 4.420 nan 0.000 0.267 311 P C -2.451 174.824 177.300 -0.042 0.000 1.195 311 P CA -0.623 62.445 63.100 -0.052 0.000 0.773 311 P CB -0.235 31.455 31.700 -0.018 0.000 0.837 312 P HA 0.119 nan 4.420 nan 0.000 0.272 312 P C 0.003 177.291 177.300 -0.020 0.000 1.240 312 P CA -0.034 63.046 63.100 -0.034 0.000 0.791 312 P CB 0.296 31.976 31.700 -0.033 0.000 0.978 313 R N -1.430 119.060 120.500 -0.017 0.000 3.863 313 R HA -0.120 4.254 4.340 0.057 0.000 0.313 313 R C -0.144 176.151 176.300 -0.009 0.000 1.202 313 R CA 0.537 56.629 56.100 -0.013 0.000 0.852 313 R CB -2.487 27.805 30.300 -0.013 0.000 1.292 313 R HN 0.473 nan 8.270 nan 0.000 0.519 314 I N 2.606 123.174 120.570 -0.002 0.000 2.282 314 I HA 0.085 4.289 4.170 0.057 0.000 0.290 314 I C 0.874 177.004 176.117 0.022 0.000 1.090 314 I CA -0.599 60.712 61.300 0.018 0.000 1.231 314 I CB 0.396 38.422 38.000 0.043 0.000 1.434 314 I HN 0.150 nan 8.210 nan 0.000 0.487 315 D N 4.146 124.552 120.400 0.010 0.000 2.414 315 D HA 0.021 4.696 4.640 0.057 0.000 0.259 315 D C 1.251 177.584 176.300 0.055 0.000 1.269 315 D CA -0.301 53.703 54.000 0.007 0.000 1.028 315 D CB 0.611 41.393 40.800 -0.031 0.000 1.093 315 D HN 0.398 nan 8.370 nan 0.000 0.545 316 S N -0.830 114.908 115.700 0.063 0.000 2.356 316 S HA -0.095 4.409 4.470 0.057 0.000 0.223 316 S C 2.126 176.827 174.600 0.169 0.000 1.032 316 S CA 1.366 59.663 58.200 0.162 0.000 1.005 316 S CB -1.312 61.987 63.200 0.166 0.000 0.867 316 S HN 0.702 nan 8.310 nan 0.000 0.449 317 G N 1.547 110.288 108.800 -0.098 0.000 2.418 317 G HA2 -0.040 3.954 3.960 0.057 0.000 0.217 317 G HA3 -0.040 3.954 3.960 0.057 0.000 0.217 317 G C 1.526 176.258 174.900 -0.280 0.000 1.158 317 G CA 0.879 45.579 45.100 -0.667 0.000 0.771 317 G HN 0.501 nan 8.290 nan 0.000 0.545 318 L N -1.125 120.021 121.223 -0.129 0.000 2.156 318 L HA 0.014 4.388 4.340 0.057 0.000 0.208 318 L C 2.541 179.438 176.870 0.044 0.000 1.095 318 L CA 0.860 55.672 54.840 -0.046 0.000 0.770 318 L CB -0.223 41.824 42.059 -0.020 0.000 0.914 318 L HN 0.358 nan 8.230 nan 0.000 0.439 319 Y N 0.206 120.502 120.300 -0.007 0.000 2.220 319 Y HA -0.173 4.411 4.550 0.056 0.000 0.291 319 Y C 2.263 178.203 175.900 0.066 0.000 1.129 319 Y CA 1.337 59.458 58.100 0.034 0.000 1.161 319 Y CB -0.046 38.451 38.460 0.062 0.000 0.997 319 Y HN -0.023 nan 8.280 nan 0.000 0.522 320 L N -0.272 121.025 121.223 0.124 0.000 2.027 320 L HA 0.065 4.439 4.340 0.057 0.000 0.206 320 L C 1.214 178.150 176.870 0.109 0.000 1.074 320 L CA 1.100 56.024 54.840 0.140 0.000 0.745 320 L CB -1.019 41.215 42.059 0.292 0.000 0.898 320 L HN 0.504 nan 8.230 nan 0.000 0.433 321 G N -2.014 106.835 108.800 0.082 0.000 2.497 321 G HA2 -0.172 3.823 3.960 0.057 0.000 0.686 321 G HA3 -0.172 3.823 3.960 0.057 0.000 0.686 321 G C 0.279 175.270 174.900 0.152 0.000 1.288 321 G CA -0.278 44.862 45.100 0.067 0.000 0.899 321 G HN 0.036 nan 8.290 nan 0.000 0.608 322 S N -0.021 115.752 115.700 0.122 0.000 2.348 322 S HA 0.107 4.611 4.470 0.057 0.000 0.219 322 S C 2.680 177.396 174.600 0.194 0.000 1.033 322 S CA 2.081 60.370 58.200 0.149 0.000 0.974 322 S CB -0.649 62.605 63.200 0.091 0.000 0.868 322 S HN 1.872 nan 8.310 nan 0.000 0.459 323 G N 1.153 110.057 108.800 0.173 0.000 2.476 323 G HA2 -0.277 3.718 3.960 0.057 0.000 0.218 323 G HA3 -0.277 3.718 3.960 0.057 0.000 0.218 323 G C 1.334 176.358 174.900 0.208 0.000 1.164 323 G CA 1.093 46.292 45.100 0.164 0.000 0.768 323 G HN 0.418 nan 8.290 nan 0.000 0.560 324 Y N 0.517 120.853 120.300 0.061 0.000 2.089 324 Y HA -0.030 4.557 4.550 0.061 0.000 0.282 324 Y C 2.488 178.413 175.900 0.042 0.000 1.139 324 Y CA 0.789 58.906 58.100 0.028 0.000 1.123 324 Y CB -1.141 37.329 38.460 0.016 0.000 0.980 324 Y HN 0.202 nan 8.280 nan 0.000 0.493 325 F N 0.605 120.587 119.950 0.055 0.000 2.091 325 F HA -0.305 4.258 4.527 0.060 0.000 0.299 325 F C 2.375 178.156 175.800 -0.032 0.000 1.103 325 F CA 2.585 60.580 58.000 -0.008 0.000 1.228 325 F CB -0.639 38.412 39.000 0.085 0.000 0.984 325 F HN 0.012 nan 8.300 nan 0.000 0.477 326 T N -0.016 114.641 114.554 0.172 0.000 2.737 326 T HA -0.135 4.250 4.350 0.057 0.000 0.265 326 T C 2.205 176.874 174.700 -0.052 0.000 1.038 326 T CA 1.232 63.369 62.100 0.062 0.000 1.144 326 T CB -0.834 68.087 68.868 0.088 0.000 0.866 326 T HN 0.341 nan 8.240 nan 0.000 0.434 327 A N 0.861 123.675 122.820 -0.011 0.000 1.978 327 A HA -0.069 4.285 4.320 0.057 0.000 0.220 327 A C 2.220 179.711 177.584 -0.155 0.000 1.170 327 A CA 1.345 53.356 52.037 -0.044 0.000 0.636 327 A CB -0.754 18.283 19.000 0.062 0.000 0.810 327 A HN 0.520 nan 8.150 nan 0.000 0.448 328 I N -1.507 118.881 120.570 -0.302 0.000 2.235 328 I HA -0.212 3.993 4.170 0.057 0.000 0.241 328 I C 2.664 178.433 176.117 -0.580 0.000 1.085 328 I CA 1.356 62.321 61.300 -0.559 0.000 1.378 328 I CB -0.364 37.025 38.000 -1.018 0.000 1.076 328 I HN 0.286 nan 8.210 nan 0.000 0.415 329 Q N 0.663 120.111 119.800 -0.587 0.000 2.133 329 Q HA -0.254 4.120 4.340 0.057 0.000 0.208 329 Q C 1.994 177.897 176.000 -0.162 0.000 0.991 329 Q CA 1.851 57.456 55.803 -0.329 0.000 0.867 329 Q CB -0.115 28.536 28.738 -0.145 0.000 0.911 329 Q HN 0.397 nan 8.270 nan 0.000 0.417 330 N N -0.361 118.258 118.700 -0.135 0.000 2.149 330 N HA -0.124 4.650 4.740 0.057 0.000 0.188 330 N C 1.210 176.721 175.510 0.001 0.000 1.019 330 N CA 1.035 54.046 53.050 -0.065 0.000 0.857 330 N CB -0.027 38.408 38.487 -0.087 0.000 0.997 330 N HN 0.284 nan 8.380 nan 0.000 0.426 331 L N -0.005 121.188 121.223 -0.050 0.000 2.567 331 L HA 0.108 4.482 4.340 0.057 0.000 0.225 331 L C 1.082 178.027 176.870 0.126 0.000 1.119 331 L CA -0.031 54.833 54.840 0.038 0.000 0.871 331 L CB 0.120 42.111 42.059 -0.112 0.000 1.036 331 L HN 0.018 nan 8.230 nan 0.000 0.459 332 R N 0.000 120.510 120.500 0.017 0.000 2.786 332 R HA 0.000 4.374 4.340 0.057 0.000 0.208 332 R CA 0.000 56.111 56.100 0.019 0.000 0.921 332 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535